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Volumn 116, Issue 9, 2016, Pages 5105-5154

Dispersion-Corrected Mean-Field Electronic Structure Methods

Author keywords

[No Author keywords available]

Indexed keywords

DISPERSIONS; ELECTRONIC STRUCTURE; HARTREE APPROXIMATION; MOLECULAR ORBITALS;

EID: 84969771412     PISSN: 00092665     EISSN: 15206890     Source Type: Journal    
DOI: 10.1021/acs.chemrev.5b00533     Document Type: Article
Times cited : (1194)

References (433)
  • 1
    • 34250689173 scopus 로고
    • Über das Verhältnis der van der Waalsschen Kräfte zu den homöopolaren Bindungskräften
    • Eisenschitz, R.; London, F. Über das Verhältnis der van der Waalsschen Kräfte zu den homöopolaren Bindungskräften Eur. Phys. J. A 1930, 60, 491-527 10.1007/BF01341258
    • (1930) Eur. Phys. J. A , vol.60 , pp. 491-527
    • Eisenschitz, R.1    London, F.2
  • 2
    • 33646768692 scopus 로고
    • Zur Theorie und Systematik der Molekularkräfte
    • London, F. Zur Theorie und Systematik der Molekularkräfte Eur. Phys. J. A 1930, 63, 245-279 10.1007/BF01421741
    • (1930) Eur. Phys. J. A , vol.63 , pp. 245-279
    • London, F.1
  • 3
    • 27744479135 scopus 로고
    • The general theory of molecular forces
    • London, F. The general theory of molecular forces Trans. Faraday Soc. 1937, 33, 8b-26 10.1039/tf937330008b
    • (1937) Trans. Faraday Soc. , vol.33 , pp. 8b-26b
    • London, F.1
  • 6
    • 84969809685 scopus 로고    scopus 로고
    • According to the Web of Science, (accessed December 2)
    • According to the Web of Science, http://www.webofknowledge.com (accessed December 2, 2015).
    • (2015)
  • 7
    • 0002301098 scopus 로고    scopus 로고
    • Density functional theory of time-dependent phenomena
    • Gross, E. K. U.; Dobson, J. F.; Petersilka, M. Density functional theory of time-dependent phenomena Top. Curr. Chem. 1996, 181, 81-172 10.1007/BFb0016643
    • (1996) Top. Curr. Chem. , vol.181 , pp. 81-172
    • Gross, E.K.U.1    Dobson, J.F.2    Petersilka, M.3
  • 8
    • 33847207462 scopus 로고    scopus 로고
    • Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules
    • Grimme, S.; Antony, J.; Schwabe, T.; Mück-Lichtenfeld, C. Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio)organic molecules Org. Biomol. Chem. 2007, 5, 741-758 10.1039/B615319B
    • (2007) Org. Biomol. Chem. , vol.5 , pp. 741-758
    • Grimme, S.1    Antony, J.2    Schwabe, T.3    Mück-Lichtenfeld, C.4
  • 9
    • 72449189196 scopus 로고    scopus 로고
    • Dispersion interactions in density-functional theory
    • Johnson, E. R.; Mackie, I. D.; DiLabio, G. A. Dispersion interactions in density-functional theory J. Phys. Org. Chem. 2009, 22, 1127-1135 10.1002/poc.1606
    • (2009) J. Phys. Org. Chem. , vol.22 , pp. 1127-1135
    • Johnson, E.R.1    Mackie, I.D.2    DiLabio, G.A.3
  • 10
    • 79952079266 scopus 로고    scopus 로고
    • A Comparison of Dispersion Corrections (DFT-D), Exchange-Hole Dipole Moment (XDM) Theory, and Specialized Functionals
    • Burns, L. A.; Vazquez-Mayagoitia, A.; Sumpter, B. G.; Sherrill, C. D. A Comparison of Dispersion Corrections (DFT-D), Exchange-Hole Dipole Moment (XDM) Theory, and Specialized Functionals J. Chem. Phys. 2011, 134, 084107 10.1063/1.3545971
    • (2011) J. Chem. Phys. , vol.134 , pp. 084107
    • Burns, L.A.1    Vazquez-Mayagoitia, A.2    Sumpter, B.G.3    Sherrill, C.D.4
  • 11
    • 84875674943 scopus 로고    scopus 로고
    • Density functional theory with London dispersion corrections
    • Grimme, S. Density functional theory with London dispersion corrections WIREs Comput. Mol. Sci. 2011, 1, 211-228 10.1002/wcms.30
    • (2011) WIREs Comput. Mol. Sci. , vol.1 , pp. 211-228
    • Grimme, S.1
  • 12
    • 84866983386 scopus 로고    scopus 로고
    • Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
    • Klimes, J.; Michaelides, A. Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory J. Chem. Phys. 2012, 137, 120901 10.1063/1.4754130
    • (2012) J. Chem. Phys. , vol.137 , pp. 120901
    • Klimes, J.1    Michaelides, A.2
  • 13
    • 84856935244 scopus 로고    scopus 로고
    • Calculation of dispersion energies
    • Dobson, J. F.; Gould, T. Calculation of dispersion energies J. Phys.: Condens. Matter 2012, 24, 073201 10.1088/0953-8984/24/7/073201
    • (2012) J. Phys.: Condens. Matter , vol.24 , pp. 073201
    • Dobson, J.F.1    Gould, T.2
  • 15
    • 84921419038 scopus 로고    scopus 로고
    • Local Response Dispersion Method: A Density-Dependent Dispersion Correction for Density Functional Theory
    • Ikabata, Y.; Nakai, H. Local Response Dispersion Method: A Density-Dependent Dispersion Correction for Density Functional Theory Int. J. Quantum Chem. 2015, 115, 309-324 10.1002/qua.24786
    • (2015) Int. J. Quantum Chem. , vol.115 , pp. 309-324
    • Ikabata, Y.1    Nakai, H.2
  • 16
    • 85027930924 scopus 로고    scopus 로고
    • Current Understanding of Van der Waals Effects in Realistic Materials
    • Tkatchenko, A. Current Understanding of Van der Waals Effects in Realistic Materials Adv. Funct. Mater. 2015, 25, 2054-2061 10.1002/adfm.201403029
    • (2015) Adv. Funct. Mater. , vol.25 , pp. 2054-2061
    • Tkatchenko, A.1
  • 18
    • 84932598322 scopus 로고    scopus 로고
    • Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field
    • Akimov, A. V.; Prezhdo, O. V. Large-Scale Computations in Chemistry: A Bird's Eye View of a Vibrant Field Chem. Rev. 2015, 115, 5797-5890 10.1021/cr500524c
    • (2015) Chem. Rev. , vol.115 , pp. 5797-5890
    • Akimov, A.V.1    Prezhdo, O.V.2
  • 19
    • 79955662781 scopus 로고    scopus 로고
    • On the Importance of the Dispersion Energy for the Thermodynamic Stability of Molecules
    • Grimme, S.; Huenerbein, R.; Ehrlich, S. On the Importance of the Dispersion Energy for the Thermodynamic Stability of Molecules ChemPhysChem 2011, 12, 1258-1261 10.1002/cphc.201100127
    • (2011) ChemPhysChem , vol.12 , pp. 1258-1261
    • Grimme, S.1    Huenerbein, R.2    Ehrlich, S.3
  • 20
    • 84943201453 scopus 로고    scopus 로고
    • London Dispersion in Molecular Chemistry-Reconsidering Steric Effects
    • Wagner, J. P.; Schreiner, P. R. London Dispersion in Molecular Chemistry-Reconsidering Steric Effects Angew. Chem., Int. Ed. 2015, 54, 12274-12296 10.1002/anie.201503476
    • (2015) Angew. Chem., Int. Ed. , vol.54 , pp. 12274-12296
    • Wagner, J.P.1    Schreiner, P.R.2
  • 21
    • 30544454473 scopus 로고
    • A new expansion for dispersion forces and its application
    • Koide, A. A new expansion for dispersion forces and its application J. Phys. B: At. Mol. Phys. 1976, 9, 3173 10.1088/0022-3700/9/18/009
    • (1976) J. Phys. B: At. Mol. Phys. , vol.9 , pp. 3173
    • Koide, A.1
  • 22
    • 28344439628 scopus 로고    scopus 로고
    • A density-functional model of the dispersion interaction
    • Becke, A. D.; Johnson, E. R. A density-functional model of the dispersion interaction J. Chem. Phys. 2005, 123, 154101 10.1063/1.2065267
    • (2005) J. Chem. Phys. , vol.123 , pp. 154101
    • Becke, A.D.1    Johnson, E.R.2
  • 23
    • 84903362650 scopus 로고    scopus 로고
    • Natural triple excitations in local coupled cluster calculations with pair natural orbitals
    • Riplinger, C.; Sandhoefer, B.; Hansen, A.; Neese, F. Natural triple excitations in local coupled cluster calculations with pair natural orbitals J. Chem. Phys. 2013, 139, 134101 10.1063/1.4821834
    • (2013) J. Chem. Phys. , vol.139 , pp. 134101
    • Riplinger, C.1    Sandhoefer, B.2    Hansen, A.3    Neese, F.4
  • 24
    • 84884142444 scopus 로고    scopus 로고
    • Effects of London Dispersion Correction in Density Functional Theory on the Structures of Organic Molecules in the Gas Phase
    • Grimme, S.; Steinmetz, M. Effects of London Dispersion Correction in Density Functional Theory on the Structures of Organic Molecules in the Gas Phase Phys. Chem. Chem. Phys. 2013, 15, 16031-16042 10.1039/c3cp52293h
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 16031-16042
    • Grimme, S.1    Steinmetz, M.2
  • 25
    • 80555150015 scopus 로고    scopus 로고
    • Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles
    • Ruzsinszky, A.; Perdew, J. P. Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles Comput. Theor. Chem. 2011, 963, 2-6 10.1016/j.comptc.2010.09.002
    • (2011) Comput. Theor. Chem. , vol.963 , pp. 2-6
    • Ruzsinszky, A.1    Perdew, J.P.2
  • 26
    • 84862907865 scopus 로고    scopus 로고
    • Challenges for Density Functional Theory
    • Cohen, A. J.; Mori-Sanchez, P.; Yang, W. Challenges for Density Functional Theory Chem. Rev. 2012, 112, 289-320 10.1021/cr200107z
    • (2012) Chem. Rev. , vol.112 , pp. 289-320
    • Cohen, A.J.1    Mori-Sanchez, P.2    Yang, W.3
  • 27
    • 84904806299 scopus 로고    scopus 로고
    • Perspective: Fifty years of density-functional theory in chemical physics
    • Becke, A. D. Perspective: Fifty years of density-functional theory in chemical physics J. Chem. Phys. 2014, 140, 18A301 10.1063/1.4869598
    • (2014) J. Chem. Phys. , vol.140 , pp. 18A301
    • Becke, A.D.1
  • 28
    • 84894231575 scopus 로고    scopus 로고
    • Quest for a universal density functional: The accuracy of density functionals across a broad spectrum of databases in chemistry and physics
    • Peverati, R.; Truhlar, D. G. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics Philos. Trans. R. Soc., A 2014, 372, 20120476 10.1098/rsta.2012.0476
    • (2014) Philos. Trans. R. Soc., A , vol.372 , pp. 20120476
    • Peverati, R.1    Truhlar, D.G.2
  • 29
    • 84855574249 scopus 로고    scopus 로고
    • Electron correlation methods based on the random phase approximation
    • Eshuis, H.; Bates, J. E.; Furche, F. Electron correlation methods based on the random phase approximation Theor. Chem. Acc. 2012, 131, 1084 10.1007/s00214-011-1084-8
    • (2012) Theor. Chem. Acc. , vol.131 , pp. 1084
    • Eshuis, H.1    Bates, J.E.2    Furche, F.3
  • 30
    • 84859396831 scopus 로고    scopus 로고
    • Symmetry-adapted perturbation theory of intermolecular forces
    • Szalewicz, K. Symmetry-adapted perturbation theory of intermolecular forces WIREs Comput. Mol. Sci. 2012, 2, 254-272 10.1002/wcms.86
    • (2012) WIREs Comput. Mol. Sci. , vol.2 , pp. 254-272
    • Szalewicz, K.1
  • 31
    • 84893729717 scopus 로고    scopus 로고
    • Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions
    • Jansen, G. Symmetry-adapted perturbation theory based on density functional theory for noncovalent interactions WIREs Comput. Mol. Sci. 2014, 4, 127-144 10.1002/wcms.1164
    • (2014) WIREs Comput. Mol. Sci. , vol.4 , pp. 127-144
    • Jansen, G.1
  • 32
    • 77951131254 scopus 로고    scopus 로고
    • Density Functional Theory Approach to Noncovalent Interactions via Monomer Polarization and Pauli Blockade
    • Rajchel, L.; Zuchowski, P. S.; Szcześniak, M. M.; Chaasiński, G. Density Functional Theory Approach to Noncovalent Interactions via Monomer Polarization and Pauli Blockade Phys. Rev. Lett. 2010, 104, 163001 10.1103/PhysRevLett.104.163001
    • (2010) Phys. Rev. Lett. , vol.104 , pp. 163001
    • Rajchel, L.1    Zuchowski, P.S.2    Szcześniak, M.M.3    Chaasiński, G.4
  • 34
    • 84860116357 scopus 로고    scopus 로고
    • A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
    • Kruse, H.; Grimme, S. A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems J. Chem. Phys. 2012, 136, 154101 10.1063/1.3700154
    • (2012) J. Chem. Phys. , vol.136 , pp. 154101
    • Kruse, H.1    Grimme, S.2
  • 35
    • 84880517900 scopus 로고    scopus 로고
    • Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
    • DiLabio, G. A.; Johnson, E. R.; Otero-de-la Roza, A. Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies Phys. Chem. Chem. Phys. 2013, 15, 12821-12828 10.1039/c3cp51559a
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 12821-12828
    • DiLabio, G.A.1    Johnson, E.R.2    Otero-de-La Roza, A.3
  • 36
    • 84872076173 scopus 로고    scopus 로고
    • Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory
    • Maurer, S. A.; Lambrecht, D. S.; Kussmann, J.; Ochsenfeld, C. Efficient distance-including integral screening in linear-scaling Møller-Plesset perturbation theory J. Chem. Phys. 2013, 138, 014101 10.1063/1.4770502
    • (2013) J. Chem. Phys. , vol.138 , pp. 014101
    • Maurer, S.A.1    Lambrecht, D.S.2    Kussmann, J.3    Ochsenfeld, C.4
  • 37
    • 84903689107 scopus 로고    scopus 로고
    • Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation
    • Schütz, M.; Masur, O.; Usvyat, D. Efficient and accurate treatment of weak pairs in local CCSD(T) calculations. II. Beyond the ring approximation J. Chem. Phys. 2014, 140, 244107 10.1063/1.4884156
    • (2014) J. Chem. Phys. , vol.140 , pp. 244107
    • Schütz, M.1    Masur, O.2    Usvyat, D.3
  • 38
    • 84946933572 scopus 로고    scopus 로고
    • Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model
    • Eriksen, J. J.; Baudin, P.; Ettenhuber, P.; Kristensen, K.; Kjærgaard, T.; Jørgensen, P. Linear-Scaling Coupled Cluster with Perturbative Triple Excitations: The Divide-Expand-Consolidate CCSD(T) Model J. Chem. Theory Comput. 2015, 11, 2984-2993 10.1021/acs.jctc.5b00086
    • (2015) J. Chem. Theory Comput. , vol.11 , pp. 2984-2993
    • Eriksen, J.J.1    Baudin, P.2    Ettenhuber, P.3    Kristensen, K.4    Kjærgaard, T.5    Jørgensen, P.6
  • 39
    • 84930632027 scopus 로고    scopus 로고
    • Linear-scaling implementation of the direct random-phase approximation
    • Kállay, M. Linear-scaling implementation of the direct random-phase approximation J. Chem. Phys. 2015, 142, 204105 10.1063/1.4921542
    • (2015) J. Chem. Phys. , vol.142 , pp. 204105
    • Kállay, M.1
  • 40
    • 6944251055 scopus 로고
    • Note on an Approximation Treatment for Many-Electron Systems
    • Møller, C.; Plesset, M. S. Note on an Approximation Treatment for Many-Electron Systems Phys. Rev. 1934, 46, 618-622 10.1103/PhysRev.46.618
    • (1934) Phys. Rev. , vol.46 , pp. 618-622
    • Møller, C.1    Plesset, M.S.2
  • 41
    • 10844228090 scopus 로고    scopus 로고
    • Scaled opposite-spin second order Møller-Plesset correlation energy: An economical electronic structure method
    • Jung, Y.; Lochan, R. C.; Dutoi, A. D.; Head-Gordon, M. Scaled opposite-spin second order Møller-Plesset correlation energy: An economical electronic structure method J. Chem. Phys. 2004, 121, 9793-9802 10.1063/1.1809602
    • (2004) J. Chem. Phys. , vol.121 , pp. 9793-9802
    • Jung, Y.1    Lochan, R.C.2    Dutoi, A.D.3    Head-Gordon, M.4
  • 42
    • 35248840947 scopus 로고    scopus 로고
    • The origin of deficiency of the supermolecule second-order Møller-Plesset approach for evaluating interaction energies
    • Cybulski, S. M.; Lytle, M. L. The origin of deficiency of the supermolecule second-order Møller-Plesset approach for evaluating interaction energies J. Chem. Phys. 2007, 127, 141102 10.1063/1.2795693
    • (2007) J. Chem. Phys. , vol.127 , pp. 141102
    • Cybulski, S.M.1    Lytle, M.L.2
  • 43
    • 84860285773 scopus 로고    scopus 로고
    • Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions
    • Riley, K. E.; Platts, J. A.; Řezáč, J.; Hobza, P.; Hill, J. G. Assessment of the Performance of MP2 and MP2 Variants for the Treatment of Noncovalent Interactions J. Phys. Chem. A 2012, 116, 4159-4169 10.1021/jp211997b
    • (2012) J. Phys. Chem. A , vol.116 , pp. 4159-4169
    • Riley, K.E.1    Platts, J.A.2    Řezáč, J.3    Hobza, P.4    Hill, J.G.5
  • 45
    • 77950164050 scopus 로고    scopus 로고
    • Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory
    • Pitoňák, M.; Heßelmann, A. Accurate Intermolecular Interaction Energies from a Combination of MP2 and TDDFT Response Theory J. Chem. Theory Comput. 2010, 6, 168-178 10.1021/ct9005882
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 168-178
    • Pitoňák, M.1    Heßelmann, A.2
  • 46
    • 84900555820 scopus 로고    scopus 로고
    • Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller-Plesset Perturbation Theory with Coupled Kohn-Sham Dispersion
    • Huang, Y.; Goldey, M.; Head-Gordon, M.; Beran, G. J. O. Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller-Plesset Perturbation Theory with Coupled Kohn-Sham Dispersion J. Chem. Theory Comput. 2014, 10, 2054-2063 10.1021/ct5002329
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 2054-2063
    • Huang, Y.1    Goldey, M.2    Head-Gordon, M.3    Beran, G.J.O.4
  • 47
    • 0038617502 scopus 로고    scopus 로고
    • Improved second-order Møller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies
    • Grimme, S. Improved second-order Møller-Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies J. Chem. Phys. 2003, 118, 9095-9102 10.1063/1.1569242
    • (2003) J. Chem. Phys. , vol.118 , pp. 9095-9102
    • Grimme, S.1
  • 48
    • 70350414204 scopus 로고    scopus 로고
    • Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2Method
    • Marchetti, O.; Werner, H.-J. Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2Method J. Phys. Chem. A 2009, 113, 11580-11585 10.1021/jp9059467
    • (2009) J. Phys. Chem. A , vol.113 , pp. 11580-11585
    • Marchetti, O.1    Werner, H.-J.2
  • 49
    • 69949149389 scopus 로고    scopus 로고
    • Dispersion-corrected Møller-Plesset second-order perturbation theory
    • Tkatchenko, A.; DiStasio, R. A.; Head-Gordon, M.; Scheffler, M. Dispersion-corrected Møller-Plesset second-order perturbation theory J. Chem. Phys. 2009, 131, 094106 10.1063/1.3213194
    • (2009) J. Chem. Phys. , vol.131 , pp. 094106
    • Tkatchenko, A.1    DiStasio, R.A.2    Head-Gordon, M.3    Scheffler, M.4
  • 50
    • 84941356713 scopus 로고    scopus 로고
    • Attenuated MP2 with a long-range dispersion correction for treating non-bonded interactions
    • Goldey, M. B.; Belzunces, B.; Head-Gordon, M. Attenuated MP2 with a long-range dispersion correction for treating non-bonded interactions J. Chem. Theory Comput. 2015, 11, 4159-4168 10.1021/acs.jctc.5b00509
    • (2015) J. Chem. Theory Comput. , vol.11 , pp. 4159-4168
    • Goldey, M.B.1    Belzunces, B.2    Head-Gordon, M.3
  • 51
    • 84855845948 scopus 로고    scopus 로고
    • Explicitly Correlated Electrons in Molecules
    • Hättig, C.; Klopper, W.; Köhn, A.; Tew, D. P. Explicitly Correlated Electrons in Molecules Chem. Rev. 2012, 112, 4-74 10.1021/cr200168z
    • (2012) Chem. Rev. , vol.112 , pp. 4-74
    • Hättig, C.1    Klopper, W.2    Köhn, A.3    Tew, D.P.4
  • 52
    • 84858786915 scopus 로고    scopus 로고
    • Wavefunction methods for noncovalent interactions
    • Hohenstein, E. G.; Sherrill, C. D. Wavefunction methods for noncovalent interactions WIREs Comput. Mol. Sci. 2012, 2, 304-326 10.1002/wcms.84
    • (2012) WIREs Comput. Mol. Sci. , vol.2 , pp. 304-326
    • Hohenstein, E.G.1    Sherrill, C.D.2
  • 53
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 1993, 98, 5648-5652 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 54
    • 33751157732 scopus 로고
    • Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
    • Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields J. Phys. Chem. 1994, 98, 11623-11627 10.1021/j100096a001
    • (1994) J. Phys. Chem. , vol.98 , pp. 11623-11627
    • Stephens, P.J.1    Devlin, F.J.2    Chabalowski, C.F.3    Frisch, M.J.4
  • 55
    • 58149240085 scopus 로고    scopus 로고
    • Range Separation and Local Hybridization in Density Functional Theory
    • Henderson, T. M.; Janesko, B. G.; Scuseria, G. E. Range Separation and Local Hybridization in Density Functional Theory J. Phys. Chem. A 2008, 112, 12530-12542 10.1021/jp806573k
    • (2008) J. Phys. Chem. A , vol.112 , pp. 12530-12542
    • Henderson, T.M.1    Janesko, B.G.2    Scuseria, G.E.3
  • 56
    • 79955817205 scopus 로고    scopus 로고
    • Advances in local hybrid exchange-correlation functionals: From thermochemistry to magnetic-resonance parameters and hyperpolarizabilities
    • Arbuznikov, A. V.; Kaupp, M. Advances in local hybrid exchange-correlation functionals: from thermochemistry to magnetic-resonance parameters and hyperpolarizabilities Int. J. Quantum Chem. 2011, 111, 2625-2638 10.1002/qua.22721
    • (2011) Int. J. Quantum Chem. , vol.111 , pp. 2625-2638
    • Arbuznikov, A.V.1    Kaupp, M.2
  • 57
    • 0035934184 scopus 로고    scopus 로고
    • A long-range correction scheme for generalized-gradient-approximation exchange functionals
    • Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K. A long-range correction scheme for generalized-gradient-approximation exchange functionals J. Chem. Phys. 2001, 115, 3540-3544 10.1063/1.1383587
    • (2001) J. Chem. Phys. , vol.115 , pp. 3540-3544
    • Iikura, H.1    Tsuneda, T.2    Yanai, T.3    Hirao, K.4
  • 58
    • 34250817103 scopus 로고
    • A new mixing of Hartree-Fock and local density-functional theories
    • Becke, A. D. A new mixing of Hartree-Fock and local density-functional theories J. Chem. Phys. 1993, 98, 1372-1377 10.1063/1.464304
    • (1993) J. Chem. Phys. , vol.98 , pp. 1372-1377
    • Becke, A.D.1
  • 59
    • 78651265196 scopus 로고    scopus 로고
    • Global Hybrid Functionals: A Look at the Engine under the Hood
    • Csonka, G. I.; Perdew, J. P.; Ruzsinszky, A. Global Hybrid Functionals: A Look at the Engine under the Hood J. Chem. Theory Comput. 2010, 6, 3688-3703 10.1021/ct100488v
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 3688-3703
    • Csonka, G.I.1    Perdew, J.P.2    Ruzsinszky, A.3
  • 60
    • 36149011366 scopus 로고
    • The Influence of Retardation on the London-van der Waals Forces
    • Casimir, H. B. G.; Polder, D. The Influence of Retardation on the London-van der Waals Forces Phys. Rev. 1948, 73, 360-372 10.1103/PhysRev.73.360
    • (1948) Phys. Rev. , vol.73 , pp. 360-372
    • Casimir, H.B.G.1    Polder, D.2
  • 61
    • 10844264917 scopus 로고
    • Basis set selection for molecular calculations
    • Davidson, E. R.; Feller, D. Basis set selection for molecular calculations Chem. Rev. 1986, 86, 681-696 10.1021/cr00074a002
    • (1986) Chem. Rev. , vol.86 , pp. 681-696
    • Davidson, E.R.1    Feller, D.2
  • 62
    • 4243272404 scopus 로고
    • Almost degenerate perturbation theory
    • Hirschfelder, J. O. Almost degenerate perturbation theory Chem. Phys. Lett. 1978, 54, 1-3 10.1016/0009-2614(78)85650-4
    • (1978) Chem. Phys. Lett. , vol.54 , pp. 1-3
    • Hirschfelder, J.O.1
  • 63
    • 84987054935 scopus 로고
    • Theory of intermolecular forces. I. on the inadequacy of the usual Rayleigh-Schrödinger perturbation method for the treatment of intermolecular forces
    • Claverie, P. Theory of intermolecular forces. I. On the inadequacy of the usual Rayleigh-Schrödinger perturbation method for the treatment of intermolecular forces Int. J. Quantum Chem. 1971, 5, 273-296 10.1002/qua.560050304
    • (1971) Int. J. Quantum Chem. , vol.5 , pp. 273-296
    • Claverie, P.1
  • 64
    • 84987064012 scopus 로고
    • Behavior of molecular potential energy curves for large nuclear separations
    • Morgan, J. D.; Simon, B. Behavior of molecular potential energy curves for large nuclear separations Int. J. Quantum Chem. 1980, 17, 1143-1166 10.1002/qua.560170609
    • (1980) Int. J. Quantum Chem. , vol.17 , pp. 1143-1166
    • Morgan, J.D.1    Simon, B.2
  • 65
    • 84987058178 scopus 로고
    • Perturbation theory of intermolecular interactions: What is the problem, are there solutions?
    • Adams, W. H. Perturbation theory of intermolecular interactions: What is the problem, are there solutions? Int. J. Quantum Chem. 1990, 38, 531-547 10.1002/qua.560382452
    • (1990) Int. J. Quantum Chem. , vol.38 , pp. 531-547
    • Adams, W.H.1
  • 66
    • 0002396712 scopus 로고
    • Does the polarization approximation converge for large R to a primitive or a symmetry-adapted wavefunction?
    • Kutzelnigg, W. Does the polarization approximation converge for large R to a primitive or a symmetry-adapted wavefunction? Chem. Phys. Lett. 1992, 195, 77-84 10.1016/0009-2614(92)85913-U
    • (1992) Chem. Phys. Lett. , vol.195 , pp. 77-84
    • Kutzelnigg, W.1
  • 67
    • 0037200225 scopus 로고    scopus 로고
    • True or false? Order is not uniquely defined in symmetry adapted perturbation theory
    • Adams, W. H. True or false? Order is not uniquely defined in symmetry adapted perturbation theory J. Mol. Struct.: THEOCHEM 2002, 591, 59-65 10.1016/S0166-1280(02)00210-5
    • (2002) J. Mol. Struct.: THEOCHEM , vol.591 , pp. 59-65
    • Adams, W.H.1
  • 68
    • 0035134013 scopus 로고    scopus 로고
    • Using Kohn-Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions
    • Williams, H. L.; Chabalowski, C. F. Using Kohn-Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions J. Phys. Chem. A 2001, 105, 646-659 10.1021/jp003883p
    • (2001) J. Phys. Chem. A , vol.105 , pp. 646-659
    • Williams, H.L.1    Chabalowski, C.F.2
  • 69
    • 0037123613 scopus 로고    scopus 로고
    • First-order intermolecular interaction energies from Kohn-Sham orbitals
    • Heßelmann, A.; Jansen, G. First-order intermolecular interaction energies from Kohn-Sham orbitals Chem. Phys. Lett. 2002, 357, 464-470 10.1016/S0009-2614(02)00538-9
    • (2002) Chem. Phys. Lett. , vol.357 , pp. 464-470
    • Heßelmann, A.1    Jansen, G.2
  • 70
    • 0037136182 scopus 로고    scopus 로고
    • Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory
    • Heßelmann, A.; Jansen, G. Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory Chem. Phys. Lett. 2002, 362, 319-325 10.1016/S0009-2614(02)01097-7
    • (2002) Chem. Phys. Lett. , vol.362 , pp. 319-325
    • Heßelmann, A.1    Jansen, G.2
  • 71
    • 0037427675 scopus 로고    scopus 로고
    • Intermolecular dispersion energies from time-dependent density functional theory
    • Heßelmann, A.; Jansen, G. Intermolecular dispersion energies from time-dependent density functional theory Chem. Phys. Lett. 2003, 367, 778-784 10.1016/S0009-2614(02)01796-7
    • (2003) Chem. Phys. Lett. , vol.367 , pp. 778-784
    • Heßelmann, A.1    Jansen, G.2
  • 72
    • 0037052557 scopus 로고    scopus 로고
    • Intermolecular forces from asymptotically corrected density functional description of monomers
    • Misquitta, A. J.; Szalewicz, K. Intermolecular forces from asymptotically corrected density functional description of monomers Chem. Phys. Lett. 2002, 357, 301-306 10.1016/S0009-2614(02)00533-X
    • (2002) Chem. Phys. Lett. , vol.357 , pp. 301-306
    • Misquitta, A.J.1    Szalewicz, K.2
  • 73
    • 0042386558 scopus 로고    scopus 로고
    • Dispersion Energy from Density-Functional Theory Description of Monomers
    • Misquitta, A. J.; Jeziorski, B.; Szalewicz, K. Dispersion Energy from Density-Functional Theory Description of Monomers Phys. Rev. Lett. 2003, 91, 033201 10.1103/PhysRevLett.91.033201
    • (2003) Phys. Rev. Lett. , vol.91 , pp. 033201
    • Misquitta, A.J.1    Jeziorski, B.2    Szalewicz, K.3
  • 74
    • 21244446228 scopus 로고    scopus 로고
    • Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers
    • Misquitta, A. J.; Szalewicz, K. Symmetry-adapted perturbation-theory calculations of intermolecular forces employing density-functional description of monomers J. Chem. Phys. 2005, 122, 214109 10.1063/1.1924593
    • (2005) J. Chem. Phys. , vol.122 , pp. 214109
    • Misquitta, A.J.1    Szalewicz, K.2
  • 75
    • 84987156771 scopus 로고
    • Direct calculation of the Hartree-Fock interaction energy via exchange-perturbation expansion. The He··· He interaction
    • Jeziorska, M.; Jeziorski, B.; Čížek, J. Direct calculation of the Hartree-Fock interaction energy via exchange-perturbation expansion. The He··· He interaction Int. J. Quantum Chem. 1987, 32, 149-164 10.1002/qua.560320202
    • (1987) Int. J. Quantum Chem. , vol.32 , pp. 149-164
    • Jeziorska, M.1    Jeziorski, B.2    Čížek, J.3
  • 76
    • 0001312393 scopus 로고
    • Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
    • Jeziorski, B.; Moszynski, R.; Szalewicz, K. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes Chem. Rev. 1994, 94, 1887-1930 10.1021/cr00031a008
    • (1994) Chem. Rev. , vol.94 , pp. 1887-1930
    • Jeziorski, B.1    Moszynski, R.2    Szalewicz, K.3
  • 78
    • 84938221583 scopus 로고    scopus 로고
    • Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods
    • Řezáč, J.; Huang, J.; Hobza, P.; Beran, G. J. O. Benchmark Calculations of Three-Body Intermolecular Interactions and the Performance of Low-Cost Electronic Structure Methods J. Chem. Theory Comput. 2015, 11, 3065-3079 10.1021/acs.jctc.5b00281
    • (2015) J. Chem. Theory Comput. , vol.11 , pp. 3065-3079
    • Řezáč, J.1    Huang, J.2    Hobza, P.3    Beran, G.J.O.4
  • 79
    • 34548786766 scopus 로고    scopus 로고
    • The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions
    • Gordon, M. S.; Slipchenko, L.; Li, H.; Jensen, J. H. The Effective Fragment Potential: A General Method for Predicting Intermolecular Interactions Annu. Rep. Comput. Chem. 2007, 3, 177-193 10.1016/S1574-1400(07)03010-1
    • (2007) Annu. Rep. Comput. Chem. , vol.3 , pp. 177-193
    • Gordon, M.S.1    Slipchenko, L.2    Li, H.3    Jensen, J.H.4
  • 80
    • 84905581939 scopus 로고    scopus 로고
    • Beyond Pairwise Additivity in London Dispersion Interactions
    • Dobson, J. F. Beyond Pairwise Additivity in London Dispersion Interactions Int. J. Quantum Chem. 2014, 114, 1157-1161 10.1002/qua.24635
    • (2014) Int. J. Quantum Chem. , vol.114 , pp. 1157-1161
    • Dobson, J.F.1
  • 81
    • 33750559983 scopus 로고    scopus 로고
    • Semiempirical GGA-type density functional constructed with a long-range dispersion correction
    • Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction J. Comput. Chem. 2006, 27, 1787-1799 10.1002/jcc.20495
    • (2006) J. Comput. Chem. , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 82
    • 33846595224 scopus 로고    scopus 로고
    • Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
    • Jurečka, P.; Černý, j.; Hobza, P.; Salahub, D. R. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations J. Comput. Chem. 2007, 28, 555-569 10.1002/jcc.20570
    • (2007) J. Comput. Chem. , vol.28 , pp. 555-569
    • Jurečka, P.1    Černý, J.2    Hobza, P.3    Salahub, D.R.4
  • 83
    • 23444462078 scopus 로고    scopus 로고
    • A post-Hartree-Fock model of intermolecular interactions
    • Johnson, E. R.; Becke, A. D. A post-Hartree-Fock model of intermolecular interactions J. Chem. Phys. 2005, 123, 024101 10.1063/1.1949201
    • (2005) J. Chem. Phys. , vol.123 , pp. 024101
    • Johnson, E.R.1    Becke, A.D.2
  • 84
    • 34547554568 scopus 로고    scopus 로고
    • A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
    • Johnson, E. R.; Becke, A. D. A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections J. Chem. Phys. 2006, 124, 174104 10.1063/1.2190220
    • (2006) J. Chem. Phys. , vol.124 , pp. 174104
    • Johnson, E.R.1    Becke, A.D.2
  • 85
    • 77951680464 scopus 로고    scopus 로고
    • A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
    • Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu J. Chem. Phys. 2010, 132, 154104 10.1063/1.3382344
    • (2010) J. Chem. Phys. , vol.132 , pp. 154104
    • Grimme, S.1    Antony, J.2    Ehrlich, S.3    Krieg, H.4
  • 86
    • 61349180195 scopus 로고    scopus 로고
    • Accurate Molecular Van der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
    • Tkatchenko, A.; Scheffler, M. Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data Phys. Rev. Lett. 2009, 102, 073005 10.1103/PhysRevLett.102.073005
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 073005
    • Tkatchenko, A.1    Scheffler, M.2
  • 87
    • 84861873145 scopus 로고    scopus 로고
    • Accurate and Efficient Method for Many-Body van der Waals Interactions
    • Tkatchenko, A.; DiStasio, R. A.; Car, R.; Scheffler, M. Accurate and Efficient Method for Many-Body van der Waals Interactions Phys. Rev. Lett. 2012, 108, 236402 10.1103/PhysRevLett.108.236402
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 236402
    • Tkatchenko, A.1    DiStasio, R.A.2    Car, R.3    Scheffler, M.4
  • 89
    • 78650908745 scopus 로고    scopus 로고
    • Nonlocal van der Waals density functional: The simpler the better
    • Vydrov, O. A.; Van Voorhis, T. Nonlocal van der Waals density functional: the simpler the better J. Chem. Phys. 2010, 133, 244103 10.1063/1.3521275
    • (2010) J. Chem. Phys. , vol.133 , pp. 244103
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 90
    • 48449090171 scopus 로고    scopus 로고
    • Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems
    • Tkatchenko, A.; von Lilienfeld, O. A. Popular Kohn-Sham density functionals strongly overestimate many-body interactions in van der Waals systems Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 78, 045116 10.1103/PhysRevB.78.045116
    • (2008) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.78 , pp. 045116
    • Tkatchenko, A.1    Von Lilienfeld, O.A.2
  • 91
    • 77953814353 scopus 로고    scopus 로고
    • Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
    • von Lilienfeld, O. A.; Tkatchenko, A. Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids J. Chem. Phys. 2010, 132, 234109 10.1063/1.3432765
    • (2010) J. Chem. Phys. , vol.132 , pp. 234109
    • Von Lilienfeld, O.A.1    Tkatchenko, A.2
  • 92
    • 33644553465 scopus 로고    scopus 로고
    • Asymptotics of the Dispersion Interaction: Analytic Benchmarks for van der Waals Energy Functionals
    • Dobson, J. F.; White, A.; Rubio, A. Asymptotics of the Dispersion Interaction: Analytic Benchmarks for van der Waals Energy Functionals Phys. Rev. Lett. 2006, 96, 073201 10.1103/PhysRevLett.96.073201
    • (2006) Phys. Rev. Lett. , vol.96 , pp. 073201
    • Dobson, J.F.1    White, A.2    Rubio, A.3
  • 93
    • 84938912898 scopus 로고    scopus 로고
    • Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes
    • Sure, R.; Grimme, S. Comprehensive Benchmark of Association (Free) Energies of Realistic Host-Guest Complexes J. Chem. Theory Comput. 2015, 11, 3785-3801 10.1021/acs.jctc.5b00296
    • (2015) J. Chem. Theory Comput. , vol.11 , pp. 3785-3801
    • Sure, R.1    Grimme, S.2
  • 94
    • 84883084148 scopus 로고    scopus 로고
    • Scaling laws for van der Waals interactions in nanostructured materials
    • Gobre, V. V.; Tkatchenko, A. Scaling laws for van der Waals interactions in nanostructured materials Nat. Commun. 2013, 4, 2341 10.1038/ncomms3341
    • (2013) Nat. Commun. , vol.4 , pp. 2341
    • Gobre, V.V.1    Tkatchenko, A.2
  • 95
    • 84907993357 scopus 로고    scopus 로고
    • Communication: Non-additivity of van der Waals interactions between nanostructures
    • Tao, J.; Perdew, J. P. Communication: Non-additivity of van der Waals interactions between nanostructures J. Chem. Phys. 2014, 141, 141101 10.1063/1.4897957
    • (2014) J. Chem. Phys. , vol.141 , pp. 141101
    • Tao, J.1    Perdew, J.P.2
  • 96
    • 37549004997 scopus 로고
    • Can (semi)local density functional theory account for the London dispersion forces?
    • Kristyán, S.; Pulay, P. Can (semi)local density functional theory account for the London dispersion forces? Chem. Phys. Lett. 1994, 229, 175-180 10.1016/0009-2614(94)01027-7
    • (1994) Chem. Phys. Lett. , vol.229 , pp. 175-180
    • Kristyán, S.1    Pulay, P.2
  • 97
    • 4243476736 scopus 로고
    • A density-functional study of van der Waals forces: Rare gas diatomics
    • Pérez-Jordá, J. M.; Becke, A. D. A density-functional study of van der Waals forces: rare gas diatomics Chem. Phys. Lett. 1995, 233, 134-137 10.1016/0009-2614(94)01402-H
    • (1995) Chem. Phys. Lett. , vol.233 , pp. 134-137
    • Pérez-Jordá, J.M.1    Becke, A.D.2
  • 98
    • 84986461296 scopus 로고
    • Density functional theory and molecular clusters
    • Hobza, P.; Šponer, J.; Reschel, T. Density functional theory and molecular clusters J. Comput. Chem. 1995, 16, 1315-1325 10.1002/jcc.540161102
    • (1995) J. Comput. Chem. , vol.16 , pp. 1315-1325
    • Hobza, P.1    Šponer, J.2    Reschel, T.3
  • 99
    • 0001450702 scopus 로고
    • Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients
    • Lacks, D. J.; Gordon, R. G. Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients Phys. Rev. A: At., Mol., Opt. Phys. 1993, 47, 4681-4690 10.1103/PhysRevA.47.4681
    • (1993) Phys. Rev. A: At., Mol., Opt. Phys. , vol.47 , pp. 4681-4690
    • Lacks, D.J.1    Gordon, R.G.2
  • 100
    • 10844235866 scopus 로고    scopus 로고
    • A density-functional study of the intermolecular interactions of benzene
    • Meijer, E. J.; Sprik, M. A density-functional study of the intermolecular interactions of benzene J. Chem. Phys. 1996, 105, 8684-8689 10.1063/1.472649
    • (1996) J. Chem. Phys. , vol.105 , pp. 8684-8689
    • Meijer, E.J.1    Sprik, M.2
  • 101
    • 0344791553 scopus 로고
    • Approximate density functional theory as a practical tool in molecular energetics and dynamics
    • Ziegler, T. Approximate density functional theory as a practical tool in molecular energetics and dynamics Chem. Rev. 1991, 91, 651-667 10.1021/cr00005a001
    • (1991) Chem. Rev. , vol.91 , pp. 651-667
    • Ziegler, T.1
  • 102
    • 0037042667 scopus 로고    scopus 로고
    • A critical note on density functional theory studies on rare-gas dimers
    • van Mourik, T.; Gdanitz, R. J. A critical note on density functional theory studies on rare-gas dimers J. Chem. Phys. 2002, 116, 9620-9623 10.1063/1.1476010
    • (2002) J. Chem. Phys. , vol.116 , pp. 9620-9623
    • Van Mourik, T.1    Gdanitz, R.J.2
  • 103
    • 19044393542 scopus 로고
    • London force interactions in the reactions of benzyl chlorides
    • Dalrymple, D. L.; Reinheimer, J. D.; Barnes, D.; Baker, R. London force interactions in the reactions of benzyl chlorides J. Org. Chem. 1964, 29, 2647-2652 10.1021/jo01032a041
    • (1964) J. Org. Chem. , vol.29 , pp. 2647-2652
    • Dalrymple, D.L.1    Reinheimer, J.D.2    Barnes, D.3    Baker, R.4
  • 104
    • 37049132099 scopus 로고
    • Three-co-ordinate scandium(III) and europium(III); Crystal and molecular structures of their trishexamethyldisilylamides
    • Ghotra, J. S.; Hursthouse, M. B.; Welch, A. J. Three-co-ordinate scandium(III) and europium(III); crystal and molecular structures of their trishexamethyldisilylamides J. Chem. Soc., Chem. Commun. 1973, 669-670 10.1039/c39730000669
    • (1973) J. Chem. Soc., Chem. Commun. , pp. 669-670
    • Ghotra, J.S.1    Hursthouse, M.B.2    Welch, A.J.3
  • 105
    • 36749119749 scopus 로고
    • Modified statistical method for intermolecular potentials. Combining rules for higher van der Waals coefficients
    • Cohen, J. S.; Pack, R. T. Modified statistical method for intermolecular potentials. Combining rules for higher van der Waals coefficients J. Chem. Phys. 1974, 61, 2372-2382 10.1063/1.1682318
    • (1974) J. Chem. Phys. , vol.61 , pp. 2372-2382
    • Cohen, J.S.1    Pack, R.T.2
  • 106
    • 36849097237 scopus 로고
    • Theory for the Forces between Closed-Shell Atoms and Molecules
    • Gordon, R. G.; Kim, Y. S. Theory for the Forces between Closed-Shell Atoms and Molecules J. Chem. Phys. 1972, 56, 3122-3133 10.1063/1.1677649
    • (1972) J. Chem. Phys. , vol.56 , pp. 3122-3133
    • Gordon, R.G.1    Kim, Y.S.2
  • 107
    • 11744364179 scopus 로고
    • A theory for the interactions between closed shell systems
    • Rae, A. I. M. A theory for the interactions between closed shell systems Chem. Phys. Lett. 1973, 18, 574-577 10.1016/0009-2614(73)80469-5
    • (1973) Chem. Phys. Lett. , vol.18 , pp. 574-577
    • Rae, A.I.M.1
  • 108
  • 111
    • 0035396030 scopus 로고    scopus 로고
    • The rovibrational structure of the Ar-CO complex from a model interaction potential
    • Gianturco, F. A.; Paesani, F. The rovibrational structure of the Ar-CO complex from a model interaction potential J. Chem. Phys. 2001, 115, 249-256 10.1063/1.1377604
    • (2001) J. Chem. Phys. , vol.115 , pp. 249-256
    • Gianturco, F.A.1    Paesani, F.2
  • 112
    • 36549091857 scopus 로고
    • An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients
    • Tang, K. T.; Toennies, J. P. An improved simple model for the van der Waals potential based on universal damping functions for the dispersion coefficients J. Chem. Phys. 1984, 80, 3726-3741 10.1063/1.447150
    • (1984) J. Chem. Phys. , vol.80 , pp. 3726-3741
    • Tang, K.T.1    Toennies, J.P.2
  • 113
    • 0001225025 scopus 로고    scopus 로고
    • Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations
    • Seponer, J.; Leszczynski, J.; Hobza, P. Base stacking in cytosine dimer. A comparison of correlated ab initio calculations with three empirical potential models and density functional theory calculations J. Comput. Chem. 1996, 17, 841-850 10.1002/(SICI)1096-987X(199605)17:7<841::AID-JCC8>3.0.CO;2-S
    • (1996) J. Comput. Chem. , vol.17 , pp. 841-850
    • Seponer, J.1    Leszczynski, J.2    Hobza, P.3
  • 114
    • 0000965687 scopus 로고    scopus 로고
    • Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: Nonempirical Ab Initio Calculations
    • Hobza, P.; Šponer, J. Structure, Energetics, and Dynamics of the Nucleic Acid Base Pairs: Nonempirical Ab Initio Calculations Chem. Rev. 1999, 99, 3247-3276 10.1021/cr9800255
    • (1999) Chem. Rev. , vol.99 , pp. 3247-3276
    • Hobza, P.1    Šponer, J.2
  • 115
    • 0011164114 scopus 로고    scopus 로고
    • Noncovalent Interactions: A Challenge for Experiment and Theory
    • Müller-Dethlefs, K.; Hobza, P. Noncovalent Interactions: A Challenge for Experiment and Theory Chem. Rev. 2000, 100, 143-167 10.1021/cr9900331
    • (2000) Chem. Rev. , vol.100 , pp. 143-167
    • Müller-Dethlefs, K.1    Hobza, P.2
  • 116
    • 0035891306 scopus 로고    scopus 로고
    • Towards extending the applicability of density functional theory to weakly bound systems
    • Wu, X.; Vargas, M. C.; Nayak, S.; Lotrich, V.; Scoles, G. Towards extending the applicability of density functional theory to weakly bound systems J. Chem. Phys. 2001, 115, 8748-8757 10.1063/1.1412004
    • (2001) J. Chem. Phys. , vol.115 , pp. 8748-8757
    • Wu, X.1    Vargas, M.C.2    Nayak, S.3    Lotrich, V.4    Scoles, G.5
  • 117
    • 0035932162 scopus 로고    scopus 로고
    • Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
    • Elstner, M.; Hobza, P.; Frauenheim, T.; Suhai, S.; Kaxiras, E. Hydrogen bonding and stacking interactions of nucleic acid base pairs: a density-functional-theory based treatment J. Chem. Phys. 2001, 114, 5149-5155 10.1063/1.1329889
    • (2001) J. Chem. Phys. , vol.114 , pp. 5149-5155
    • Elstner, M.1    Hobza, P.2    Frauenheim, T.3    Suhai, S.4    Kaxiras, E.5
  • 118
    • 0037039459 scopus 로고    scopus 로고
    • Empirical correction to density functional theory for van der Waals interactions
    • Wu, Q.; Yang, W. Empirical correction to density functional theory for van der Waals interactions J. Chem. Phys. 2002, 116, 515-524 10.1063/1.1424928
    • (2002) J. Chem. Phys. , vol.116 , pp. 515-524
    • Wu, Q.1    Yang, W.2
  • 119
    • 1542396762 scopus 로고    scopus 로고
    • Dispersion corrections to density functionals for water aromatic interactions
    • Zimmerli, U.; Parrinello, M.; Koumoutsakos, P. Dispersion corrections to density functionals for water aromatic interactions J. Chem. Phys. 2004, 120, 2693-2699 10.1063/1.1637034
    • (2004) J. Chem. Phys. , vol.120 , pp. 2693-2699
    • Zimmerli, U.1    Parrinello, M.2    Koumoutsakos, P.3
  • 121
    • 0000657451 scopus 로고
    • A simple but reliable method for the prediction of intermolecular potentials
    • Hepburn, J.; Scoles, G.; Penco, R. A simple but reliable method for the prediction of intermolecular potentials Chem. Phys. Lett. 1975, 36, 451-456 10.1016/0009-2614(75)80278-8
    • (1975) Chem. Phys. Lett. , vol.36 , pp. 451-456
    • Hepburn, J.1    Scoles, G.2    Penco, R.3
  • 122
    • 0001373611 scopus 로고
    • Intermolecular forces in simple systems
    • Ahlrichs, R.; Penco, R.; Scoles, G. Intermolecular forces in simple systems Chem. Phys. 1977, 19, 119-130 10.1016/0301-0104(77)85124-0
    • (1977) Chem. Phys. , vol.19 , pp. 119-130
    • Ahlrichs, R.1    Penco, R.2    Scoles, G.3
  • 123
    • 34547984717 scopus 로고
    • The exchange energy between neon atoms
    • Conway, A.; Murrell, J. N. The exchange energy between neon atoms Mol. Phys. 1974, 27, 873-878 10.1080/00268977400100791
    • (1974) Mol. Phys. , vol.27 , pp. 873-878
    • Conway, A.1    Murrell, J.N.2
  • 124
    • 0346418748 scopus 로고
    • Interactions between aromatic systems: Dimers of benzene and s-tetrazine
    • Pawliszyn, J.; Szczesniak, M. M.; Scheiner, S. Interactions between aromatic systems: dimers of benzene and s-tetrazine J. Phys. Chem. 1984, 88, 1726-1730 10.1021/j150653a013
    • (1984) J. Phys. Chem. , vol.88 , pp. 1726-1730
    • Pawliszyn, J.1    Szczesniak, M.M.2    Scheiner, S.3
  • 125
    • 0001140922 scopus 로고
    • Ab initio calculations on the structure of the benzene dimer
    • Čársky, P.; Selzle, H. L.; Schlag, E. W. Ab initio calculations on the structure of the benzene dimer Chem. Phys. 1988, 125, 165-170 10.1016/0301-0104(88)87072-1
    • (1988) Chem. Phys. , vol.125 , pp. 165-170
    • Čársky, P.1    Selzle, H.L.2    Schlag, E.W.3
  • 126
    • 0035936234 scopus 로고    scopus 로고
    • Hartree-Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene: Comparison with Second-Order Møeller-Plesset Geometries
    • Gonzalez, C.; Allison, T. C.; Lim, E. C. Hartree-Fock Dispersion Probe of the Equilibrium Structures of Small Microclusters of Benzene and Naphthalene: Comparison with Second-Order Møeller-Plesset Geometries J. Phys. Chem. A 2001, 105, 10583-10587 10.1021/jp012341k
    • (2001) J. Phys. Chem. A , vol.105 , pp. 10583-10587
    • Gonzalez, C.1    Allison, T.C.2    Lim, E.C.3
  • 127
    • 79952943559 scopus 로고    scopus 로고
    • Effect of the Damping Function in Dispersion Corrected Density Functional Theory
    • Grimme, S.; Ehrlich, S.; Goerigk, L. Effect of the Damping Function in Dispersion Corrected Density Functional Theory J. Comput. Chem. 2011, 32, 1456-1465 10.1002/jcc.21759
    • (2011) J. Comput. Chem. , vol.32 , pp. 1456-1465
    • Grimme, S.1    Ehrlich, S.2    Goerigk, L.3
  • 128
    • 84879214573 scopus 로고    scopus 로고
    • Corrected small basis set Hartree-Fock method for large systems
    • Sure, R.; Grimme, S. Corrected small basis set Hartree-Fock method for large systems J. Comput. Chem. 2013, 34, 1672-1685 10.1002/jcc.23317
    • (2013) J. Comput. Chem. , vol.34 , pp. 1672-1685
    • Sure, R.1    Grimme, S.2
  • 129
    • 84930635377 scopus 로고    scopus 로고
    • Modeling Systems with π-π Interactions Using the Hartree-Fock Method with an Empirical Dispersion Correction
    • Conrad, J. A.; Gordon, M. S. Modeling Systems with π-π Interactions Using the Hartree-Fock Method with an Empirical Dispersion Correction J. Phys. Chem. A 2015, 119, 5377-5385 10.1021/jp510288k
    • (2015) J. Phys. Chem. A , vol.119 , pp. 5377-5385
    • Conrad, J.A.1    Gordon, M.S.2
  • 130
    • 84938833333 scopus 로고    scopus 로고
    • Dispersion Correction Derived from First Principles for Density Functional Theory and Hartree-Fock Theory
    • Guidez, E. B.; Gordon, M. S. Dispersion Correction Derived from First Principles for Density Functional Theory and Hartree-Fock Theory J. Phys. Chem. A 2015, 119, 2161-2168 10.1021/acs.jpca.5b00379
    • (2015) J. Phys. Chem. A , vol.119 , pp. 2161-2168
    • Guidez, E.B.1    Gordon, M.S.2
  • 131
    • 0035889265 scopus 로고    scopus 로고
    • Van der Waals Interaction Energies of Helium, Neon, and Argon with Naphthalene
    • Clementi, E.; Corongiu, C. Van der Waals Interaction Energies of Helium, Neon, and Argon with Naphthalene J. Phys. Chem. A 2001, 105, 10379-10383 10.1021/jp011509z
    • (2001) J. Phys. Chem. A , vol.105 , pp. 10379-10383
    • Clementi, E.1    Corongiu, C.2
  • 132
    • 84873668306 scopus 로고    scopus 로고
    • Many-body dispersion interactions from the exchange-hole dipole moment model
    • Otero-de-la-Roza, A.; Johnson, E. R. Many-body dispersion interactions from the exchange-hole dipole moment model J. Chem. Phys. 2013, 138, 054103 10.1063/1.4789421
    • (2013) J. Chem. Phys. , vol.138 , pp. 054103
    • Otero-de-La-Roza, A.1    Johnson, E.R.2
  • 133
    • 84926263551 scopus 로고
    • Dispersion forces
    • Mavroyannis, C.; Stephen, M. Dispersion forces Mol. Phys. 1962, 5, 629-638 10.1080/00268976200100721
    • (1962) Mol. Phys. , vol.5 , pp. 629-638
    • Mavroyannis, C.1    Stephen, M.2
  • 134
    • 84874530244 scopus 로고    scopus 로고
    • Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem
    • Tkatchenko, A.; Ambrosetti, A.; DiStasio, R. A. Interatomic methods for the dispersion energy derived from the adiabatic connection fluctuation-dissipation theorem J. Chem. Phys. 2013, 138, 074106 10.1063/1.4789814
    • (2013) J. Chem. Phys. , vol.138 , pp. 074106
    • Tkatchenko, A.1    Ambrosetti, A.2    DiStasio, R.A.3
  • 135
    • 84870596239 scopus 로고    scopus 로고
    • Van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom
    • Ruzsinszky, A.; Perdew, J. P.; Tao, J.; Csonka, G. I.; Pitarke, J. M. Van der Waals Coefficients for Nanostructures: Fullerenes Defy Conventional Wisdom Phys. Rev. Lett. 2012, 109, 233203 10.1103/PhysRevLett.109.233203
    • (2012) Phys. Rev. Lett. , vol.109 , pp. 233203
    • Ruzsinszky, A.1    Perdew, J.P.2    Tao, J.3    Csonka, G.I.4    Pitarke, J.M.5
  • 136
    • 84875757126 scopus 로고    scopus 로고
    • Non-additivity of polarizabilities and van der Waals C6 coefficients of fullerenes
    • Kauczor, J.; Norman, P.; Saidi, W. A. Non-additivity of polarizabilities and van der Waals C6 coefficients of fullerenes J. Chem. Phys. 2013, 138, 114107 10.1063/1.4795158
    • (2013) J. Chem. Phys. , vol.138 , pp. 114107
    • Kauczor, J.1    Norman, P.2    Saidi, W.A.3
  • 138
    • 0000764106 scopus 로고
    • 6 dispersion constants with couyled-cluster theory
    • 6 dispersion constants with couyled-cluster theory Phys. Rev. A: At., Mol., Opt. Phys. 1994, 49, 1698-1703 10.1103/PhysRevA.49.1698
    • (1994) Phys. Rev. A: At., Mol., Opt. Phys. , vol.49 , pp. 1698-1703
    • Stanton, J.F.1
  • 139
    • 10844284893 scopus 로고
    • A Density Functional Theory Study of Frequency-Dependent Polarizabilities and van der Waals Dispersion Coefficients for Polyatomic Molecules
    • van Gisbergen, S. J. A.; Snijders, J. G.; Baerends, E. J. A Density Functional Theory Study of Frequency-Dependent Polarizabilities and van der Waals Dispersion Coefficients for Polyatomic Molecules J. Chem. Phys. 1995, 103, 9347-9354 10.1063/1.469994
    • (1995) J. Chem. Phys. , vol.103 , pp. 9347-9354
    • Van Gisbergen, S.J.A.1    Snijders, J.G.2    Baerends, E.J.3
  • 141
    • 8344224561 scopus 로고    scopus 로고
    • New approximations for calculating dispersion coefficients
    • Cybulski, S. M.; Haley, T. P. New approximations for calculating dispersion coefficients J. Chem. Phys. 2004, 121, 7711-7716 10.1063/1.1795652
    • (2004) J. Chem. Phys. , vol.121 , pp. 7711-7716
    • Cybulski, S.M.1    Haley, T.P.2
  • 142
    • 84856020661 scopus 로고    scopus 로고
    • Accurate van der Waals coefficients from density functional theory
    • Tao, J.; Perdew, J. P.; Ruzsinszky, A. Accurate van der Waals coefficients from density functional theory Proc. Natl. Acad. Sci. U. S. A. 2012, 109, 18-21 10.1073/pnas.1118245108
    • (2012) Proc. Natl. Acad. Sci. U. S. A. , vol.109 , pp. 18-21
    • Tao, J.1    Perdew, J.P.2    Ruzsinszky, A.3
  • 143
    • 84878350553 scopus 로고    scopus 로고
    • Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients
    • Toulouse, J.; Rebolini, E.; Gould, T.; Dobson, J. F.; Seal, P.; Angyán, J. G. Assessment of range-separated time-dependent density-functional theory for calculating C6 dispersion coefficients J. Chem. Phys. 2013, 138, 194106 10.1063/1.4804981
    • (2013) J. Chem. Phys. , vol.138 , pp. 194106
    • Toulouse, J.1    Rebolini, E.2    Gould, T.3    Dobson, J.F.4    Seal, P.5    Angyán, J.G.6
  • 144
    • 4043164887 scopus 로고    scopus 로고
    • Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections
    • Grimme, S. Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections J. Comput. Chem. 2004, 25, 1463-1473 10.1002/jcc.20078
    • (2004) J. Comput. Chem. , vol.25 , pp. 1463-1473
    • Grimme, S.1
  • 145
    • 55849117399 scopus 로고    scopus 로고
    • Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
    • Chai, J.-D.; Head-Gordon, M. Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections Phys. Chem. Chem. Phys. 2008, 10, 6615-6620 10.1039/b810189b
    • (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 6615-6620
    • Chai, J.-D.1    Head-Gordon, M.2
  • 146
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 147
    • 4944232881 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
    • Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Phys. Rev. Lett. 1997, 78, 1396-1396 10.1103/PhysRevLett.78.1396
    • (1997) Phys. Rev. Lett. , vol.78 , pp. 1396
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 148
    • 0001475454 scopus 로고    scopus 로고
    • Toward reliable density functional methods without adjustable parameters: The PBE0 model
    • Adamo, C.; Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model J. Chem. Phys. 1999, 110, 6158-6170 10.1063/1.478522
    • (1999) J. Chem. Phys. , vol.110 , pp. 6158-6170
    • Adamo, C.1    Barone, V.2
  • 149
    • 0344718335 scopus 로고    scopus 로고
    • Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
    • Becke, A. D. Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals J. Chem. Phys. 1997, 107, 8554-8560 10.1063/1.475007
    • (1997) J. Chem. Phys. , vol.107 , pp. 8554-8560
    • Becke, A.D.1
  • 150
    • 33748155782 scopus 로고    scopus 로고
    • A semi-empirical potential model for calculating interactions between large aromatic molecules and graphite surfaces
    • Collignon, B.; Hoang, P.; Picaud, S.; Liotard, D.; Rayez, M.; Rayez, J. A semi-empirical potential model for calculating interactions between large aromatic molecules and graphite surfaces J. Mol. Struct.: THEOCHEM 2006, 772, 1-12 10.1016/j.theochem.2006.06.011
    • (2006) J. Mol. Struct.: THEOCHEM , vol.772 , pp. 1-12
    • Collignon, B.1    Hoang, P.2    Picaud, S.3    Liotard, D.4    Rayez, M.5    Rayez, J.6
  • 151
    • 34347273004 scopus 로고    scopus 로고
    • Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules
    • McNamara, J. P.; Hillier, I. H. Semi-empirical molecular orbital methods including dispersion corrections for the accurate prediction of the full range of intermolecular interactions in biomolecules Phys. Chem. Chem. Phys. 2007, 9, 2362-2370 10.1039/b701890h
    • (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 2362-2370
    • McNamara, J.P.1    Hillier, I.H.2
  • 152
    • 35948970643 scopus 로고    scopus 로고
    • Density functional and semiempirical molecular orbital methods including dispersion corrections for the accurate description of noncovalent interactions involving sulfur-containing molecules
    • Morgado, C. A.; McNamara, J. P.; Hillier, I. H.; Burton, N. A.; Vincent, M. A. Density functional and semiempirical molecular orbital methods including dispersion corrections for the accurate description of noncovalent interactions involving sulfur-containing molecules J. Chem. Theory Comput. 2007, 3, 1656-1664 10.1021/ct700072a
    • (2007) J. Chem. Theory Comput. , vol.3 , pp. 1656-1664
    • Morgado, C.A.1    McNamara, J.P.2    Hillier, I.H.3    Burton, N.A.4    Vincent, M.A.5
  • 153
    • 41949098937 scopus 로고    scopus 로고
    • OM x-D: Semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application
    • Tuttle, T.; Thiel, W. OM x-D: semiempirical methods with orthogonalization and dispersion corrections. Implementation and biochemical application Phys. Chem. Chem. Phys. 2008, 10, 2159-2166 10.1039/b718795e
    • (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 2159-2166
    • Tuttle, T.1    Thiel, W.2
  • 154
    • 67849101722 scopus 로고    scopus 로고
    • Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes
    • Řezáč, J.; Fanfrlík, J.; Salahub, D.; Hobza, P. Semiempirical Quantum Chemical PM6 Method Augmented by Dispersion and H-Bonding Correction Terms Reliably Describes Various Types of Noncovalent Complexes J. Chem. Theory Comput. 2009, 5, 1749-1760 10.1021/ct9000922
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 1749-1760
    • Řezáč, J.1    Fanfrlík, J.2    Salahub, D.3    Hobza, P.4
  • 155
    • 34848916065 scopus 로고    scopus 로고
    • Double-hybrid density functionals with long-range dispersion corrections: Higher accuracy and extended applicability
    • Schwabe, T.; Grimme, S. Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability Phys. Chem. Chem. Phys. 2007, 9, 3397-3406 10.1039/b704725h
    • (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 3397-3406
    • Schwabe, T.1    Grimme, S.2
  • 156
    • 77950109438 scopus 로고    scopus 로고
    • Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids
    • Yousaf, K. E.; Brothers, E. N. Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids J. Chem. Theory Comput. 2010, 6, 864-872 10.1021/ct900536n
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 864-872
    • Yousaf, K.E.1    Brothers, E.N.2
  • 157
    • 69949130736 scopus 로고    scopus 로고
    • A new all-round density functional based on spin states and SN2 barriers
    • Swart, M.; Solà, M.; Bickelhaupt, F. M. A new all-round density functional based on spin states and SN2 barriers J. Chem. Phys. 2009, 131, 094103 10.1063/1.3213193
    • (2009) J. Chem. Phys. , vol.131 , pp. 094103
    • Swart, M.1    Solà, M.2    Bickelhaupt, F.M.3
  • 158
    • 42649136199 scopus 로고    scopus 로고
    • The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
    • Barone, V.; Biczysko, M.; Pavone, M. The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states Chem. Phys. 2008, 346, 247-256 10.1016/j.chemphys.2008.02.036
    • (2008) Chem. Phys. , vol.346 , pp. 247-256
    • Barone, V.1    Biczysko, M.2    Pavone, M.3
  • 159
    • 4243553426 scopus 로고
    • Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behaviour
    • Becke, A. D. Density-Functional Exchange-Energy Approximation with Correct Asymptotic Behaviour Phys. Rev. A: At., Mol., Opt. Phys. 1988, 38, 3098-3100 10.1103/PhysRevA.38.3098
    • (1988) Phys. Rev. A: At., Mol., Opt. Phys. , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 160
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 785-789 10.1103/PhysRevB.37.785
    • (1988) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 161
    • 41649087990 scopus 로고    scopus 로고
    • B3LYP augmented with an empirical dispersion term (B3LYP-D∗) as applied to molecular crystals
    • Civalleri, B.; Zicovich-Wilson, C. M.; Valenzano, L.; Ugliengo, P. B3LYP augmented with an empirical dispersion term (B3LYP-D∗) as applied to molecular crystals CrystEngComm 2008, 10, 405-410 10.1039/B715018K
    • (2008) CrystEngComm , vol.10 , pp. 405-410
    • Civalleri, B.1    Zicovich-Wilson, C.M.2    Valenzano, L.3    Ugliengo, P.4
  • 162
    • 73949088888 scopus 로고    scopus 로고
    • Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
    • Steinmann, S. N.; Csonka, G.; Corminboeuf, C. Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory J. Chem. Theory Comput. 2009, 5, 2950-2958 10.1021/ct9002509
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 2950-2958
    • Steinmann, S.N.1    Csonka, G.2    Corminboeuf, C.3
  • 164
    • 58449128738 scopus 로고    scopus 로고
    • Molecular Single-Bond Covalent Radii for Elements 1-118
    • Pyykkö, P.; Atsumi, M. Molecular Single-Bond Covalent Radii for Elements 1-118 Chem.-Eur. J. 2009, 15, 186-197 10.1002/chem.200800987
    • (2009) Chem. - Eur. J. , vol.15 , pp. 186-197
    • Pyykkö, P.1    Atsumi, M.2
  • 166
    • 36849101447 scopus 로고
    • Calculation of Coefficients in the Power Series Expansion of the Long-Range Dispersion Force between Atoms
    • Starkschall, G.; Gordon, R. G. Calculation of Coefficients in the Power Series Expansion of the Long-Range Dispersion Force between Atoms J. Chem. Phys. 1972, 56, 2801-2806 10.1063/1.1677610
    • (1972) J. Chem. Phys. , vol.56 , pp. 2801-2806
    • Starkschall, G.1    Gordon, R.G.2
  • 167
    • 0000870044 scopus 로고
    • Higher dispersion coefficients: Accurate values for hydrogen atoms and simple estimates for other systems
    • Thakkar, A. J. Higher dispersion coefficients: Accurate values for hydrogen atoms and simple estimates for other systems J. Chem. Phys. 1988, 89, 2092-2098 10.1063/1.455105
    • (1988) J. Chem. Phys. , vol.89 , pp. 2092-2098
    • Thakkar, A.J.1
  • 168
    • 36849132554 scopus 로고
    • Interaction of the van der Waals Type between Three Atoms
    • Axilrod, B. M.; Teller, E. Interaction of the van der Waals Type Between Three Atoms J. Chem. Phys. 1943, 11, 299-300 10.1063/1.1723844
    • (1943) J. Chem. Phys. , vol.11 , pp. 299-300
    • Axilrod, B.M.1    Teller, E.2
  • 169
    • 0000583831 scopus 로고
    • Force between nonpolar molecules
    • Muto, Y. Force between nonpolar molecules Proc. Phys. Soc. Jpn. 1943, 17, 629
    • (1943) Proc. Phys. Soc. Jpn. , vol.17 , pp. 629
    • Muto, Y.1
  • 170
    • 84874817224 scopus 로고    scopus 로고
    • Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes
    • Risthaus, T.; Grimme, S. Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes J. Chem. Theory Comput. 2013, 9, 1580-1591 10.1021/ct301081n
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 1580-1591
    • Risthaus, T.1    Grimme, S.2
  • 171
    • 84906230648 scopus 로고    scopus 로고
    • Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction
    • Brandenburg, J. G.; Grimme, S. Dispersion Corrected Hartree-Fock and Density Functional Theory for Organic Crystal Structure Prediction Top. Curr. Chem. 2013, 345, 1-23 10.1007/128-2013-488
    • (2013) Top. Curr. Chem. , vol.345 , pp. 1-23
    • Brandenburg, J.G.1    Grimme, S.2
  • 172
    • 84903362397 scopus 로고    scopus 로고
    • Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals
    • Reilly, A. M.; Tkatchenko, A. Understanding the role of vibrations, exact exchange, and many-body van der Waals interactions in the cohesive properties of molecular crystals J. Chem. Phys. 2013, 139, 024705 10.1063/1.4812819
    • (2013) J. Chem. Phys. , vol.139 , pp. 024705
    • Reilly, A.M.1    Tkatchenko, A.2
  • 173
    • 84897585985 scopus 로고    scopus 로고
    • Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems
    • Ambrosetti, A.; Alfè, D.; DiStasio, R. A.; Tkatchenko, A. Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems J. Phys. Chem. Lett. 2014, 5, 849-855 10.1021/jz402663k
    • (2014) J. Phys. Chem. Lett. , vol.5 , pp. 849-855
    • Ambrosetti, A.1    Alfè, D.2    DiStasio, R.A.3    Tkatchenko, A.4
  • 174
    • 84903826931 scopus 로고    scopus 로고
    • A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+
    • Kromann, J. C.; Christensen, A. S.; Steinmann, C.; Korth, M.; Jensen, J. H. A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+ PeerJ 2014, 2, e449 10.7717/peerj.449
    • (2014) PeerJ , vol.2 , pp. e449
    • Kromann, J.C.1    Christensen, A.S.2    Steinmann, C.3    Korth, M.4    Jensen, J.H.5
  • 175
    • 84878742600 scopus 로고    scopus 로고
    • Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules
    • Grimme, S. Towards First Principles Calculation of Electron Impact Mass Spectra of Molecules Angew. Chem., Int. Ed. 2013, 52, 6306-6312 10.1002/anie.201300158
    • (2013) Angew. Chem., Int. Ed. , vol.52 , pp. 6306-6312
    • Grimme, S.1
  • 176
    • 84902097258 scopus 로고    scopus 로고
    • Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB)
    • Brandenburg, J. G.; Grimme, S. Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB) J. Phys. Chem. Lett. 2014, 5, 1785-1789 10.1021/jz500755u
    • (2014) J. Phys. Chem. Lett. , vol.5 , pp. 1785-1789
    • Brandenburg, J.G.1    Grimme, S.2
  • 177
    • 84918842958 scopus 로고    scopus 로고
    • Low-Cost Quantum Chemical Methods for Non-Covalent Interactions
    • Brandenburg, J. G.; Hochheim, M.; Bredow, T.; Grimme, S. Low-Cost Quantum Chemical Methods for Non-Covalent Interactions J. Phys. Chem. Lett. 2014, 5, 4275-4284 10.1021/jz5021313
    • (2014) J. Phys. Chem. Lett. , vol.5 , pp. 4275-4284
    • Brandenburg, J.G.1    Hochheim, M.2    Bredow, T.3    Grimme, S.4
  • 178
    • 84907994623 scopus 로고    scopus 로고
    • A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations
    • Grimme, S. A General Quantum Mechanically Derived Force Field (QMDFF) for Molecules and Condensed Phase Simulations J. Chem. Theory Comput. 2014, 10, 4497-4514 10.1021/ct500573f
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 4497-4514
    • Grimme, S.1
  • 179
    • 84949633903 scopus 로고    scopus 로고
    • Reformulation of the D3(Becke-Johnson) Dispersion Correction without Resorting to Higher than C6 Dispersion Coefficients
    • Schröder, H.; Creon, A.; Schwabe, T. Reformulation of the D3(Becke-Johnson) Dispersion Correction without Resorting to Higher than C6 Dispersion Coefficients J. Chem. Theory Comput. 2015, 11, 3163-3170 10.1021/acs.jctc.5b00400
    • (2015) J. Chem. Theory Comput. , vol.11 , pp. 3163-3170
    • Schröder, H.1    Creon, A.2    Schwabe, T.3
  • 180
    • 82955173082 scopus 로고    scopus 로고
    • System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces
    • Ehrlich, S.; Moellmann, J.; Reckien, W.; Bredow, T.; Grimme, S. System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces ChemPhysChem 2011, 12, 3414-3420 10.1002/cphc.201100521
    • (2011) ChemPhysChem , vol.12 , pp. 3414-3420
    • Ehrlich, S.1    Moellmann, J.2    Reckien, W.3    Bredow, T.4    Grimme, S.5
  • 181
    • 84915735579 scopus 로고    scopus 로고
    • The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the 'Right Answer for the Right Reason'
    • Hansen, A.; Bannwarth, C.; Grimme, S.; Petrović, P.; Werlé, C.; Djukic, J.-P. The Thermochemistry of London Dispersion-Driven Transition Metal Reactions: Getting the 'Right Answer for the Right Reason' ChemistryOpen 2014, 3, 177-189 10.1002/open.201402017
    • (2014) ChemistryOpen , vol.3 , pp. 177-189
    • Hansen, A.1    Bannwarth, C.2    Grimme, S.3    Petrović, P.4    Werlé, C.5    Djukic, J.-P.6
  • 182
    • 84868352812 scopus 로고    scopus 로고
    • Atomic C 6 dispersion coefficients: A four-component relativistic Kohn-Sham study
    • Sulzer, D.; Norman, P.; Saue, T. Atomic C 6 dispersion coefficients: a four-component relativistic Kohn-Sham study Mol. Phys. 2012, 110, 2535-2541 10.1080/00268976.2012.709283
    • (2012) Mol. Phys. , vol.110 , pp. 2535-2541
    • Sulzer, D.1    Norman, P.2    Saue, T.3
  • 183
    • 84980108250 scopus 로고
    • Beiträge zur Quantenmechanik der Atome
    • Unsöld, A. Beiträge zur Quantenmechanik der Atome Ann. Phys. 1927, 387, 355-393 10.1002/andp.19273870304
    • (1927) Ann. Phys. , vol.387 , pp. 355-393
    • Unsöld, A.1
  • 184
    • 4644234123 scopus 로고    scopus 로고
    • Linear response time-dependent density functional theory for van der Waals coefficients
    • Chu, X.; Dalgarno, A. Linear response time-dependent density functional theory for van der Waals coefficients J. Chem. Phys. 2004, 121, 4083-4088 10.1063/1.1779576
    • (2004) J. Chem. Phys. , vol.121 , pp. 4083-4088
    • Chu, X.1    Dalgarno, A.2
  • 185
    • 84856437883 scopus 로고    scopus 로고
    • Atomic volumes and polarizabilities in density-functional theory
    • Kannemann, F. O.; Becke, A. D. Atomic volumes and polarizabilities in density-functional theory J. Chem. Phys. 2012, 136, 034109 10.1063/1.3676064
    • (2012) J. Chem. Phys. , vol.136 , pp. 034109
    • Kannemann, F.O.1    Becke, A.D.2
  • 186
    • 0001553329 scopus 로고
    • Bonded-atom fragments for describing molecular charge densities
    • Hirshfeld, F. Bonded-atom fragments for describing molecular charge densities Theor. chim. acta 1977, 44, 129-138 10.1007/BF00549096
    • (1977) Theor. Chim. Acta , vol.44 , pp. 129-138
    • Hirshfeld, F.1
  • 187
    • 20544433165 scopus 로고
    • Van der Waals volumes and radii
    • Bondi, A. van der Waals volumes and radii J. Phys. Chem. 1964, 68, 441-451 10.1021/j100785a001
    • (1964) J. Phys. Chem. , vol.68 , pp. 441-451
    • Bondi, A.1
  • 188
    • 84885403754 scopus 로고    scopus 로고
    • Improved Density Dependent Correction for the Description of London Dispersion Forces
    • Bučko, T.; Lebègue, S.; Hafner, J.; ángyán, J. G. Improved Density Dependent Correction for the Description of London Dispersion Forces J. Chem. Theory Comput. 2013, 9, 4293-4299 10.1021/ct400694h
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 4293-4299
    • Bučko, T.1    Lebègue, S.2    Hafner, J.3    Ángyán, J.G.4
  • 189
    • 34247193113 scopus 로고    scopus 로고
    • Critical analysis and extension of the Hirshfeld atoms in molecules
    • Bultinck, P.; Van Alsenoy, C.; Ayers, P. W.; Carbó-Dorca, R. Critical analysis and extension of the Hirshfeld atoms in molecules J. Chem. Phys. 2007, 126, 144111 10.1063/1.2715563
    • (2007) J. Chem. Phys. , vol.126 , pp. 144111
    • Bultinck, P.1    Van Alsenoy, C.2    Ayers, P.W.3    Carbó-Dorca, R.4
  • 190
    • 84930226135 scopus 로고    scopus 로고
    • Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional
    • Ferri, N.; DiStasio, R. A.; Ambrosetti, A.; Car, R.; Tkatchenko, A. Electronic Properties of Molecules and Surfaces with a Self-Consistent Interatomic van der Waals Density Functional Phys. Rev. Lett. 2015, 114, 176802 10.1103/PhysRevLett.114.176802
    • (2015) Phys. Rev. Lett. , vol.114 , pp. 176802
    • Ferri, N.1    DiStasio, R.A.2    Ambrosetti, A.3    Car, R.4    Tkatchenko, A.5
  • 191
    • 4043089419 scopus 로고
    • Padé-Approximant Calculation of the Nonretarded van der Waals Coefficients for Two and Three Helium Atoms
    • Tang, K. T.; Karplus, M. Padé-Approximant Calculation of the Nonretarded van der Waals Coefficients for Two and Three Helium Atoms Phys. Rev. 1968, 171, 70-74 10.1103/PhysRev.171.70
    • (1968) Phys. Rev. , vol.171 , pp. 70-74
    • Tang, K.T.1    Karplus, M.2
  • 192
    • 84897482228 scopus 로고    scopus 로고
    • Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene
    • Silvestrelli, P. L.; Ambrosetti, A. Including screening in van der Waals corrected density functional theory calculations: The case of atoms and small molecules physisorbed on graphene J. Chem. Phys. 2014, 140, 124107 10.1063/1.4869330
    • (2014) J. Chem. Phys. , vol.140 , pp. 124107
    • Silvestrelli, P.L.1    Ambrosetti, A.2
  • 193
    • 33747602353 scopus 로고    scopus 로고
    • Many-body effects of dispersion interaction
    • Donchev, A. G. Many-body effects of dispersion interaction J. Chem. Phys. 2006, 125, 074713 10.1063/1.2337283
    • (2006) J. Chem. Phys. , vol.125 , pp. 074713
    • Donchev, A.G.1
  • 194
    • 84897821292 scopus 로고    scopus 로고
    • Long-range correlation energy calculated from coupled atomic response functions
    • Ambrosetti, A.; Reilly, A. M.; DiStasio, R. A.; Tkatchenko, A. Long-range correlation energy calculated from coupled atomic response functions J. Chem. Phys. 2014, 140, 18A508 10.1063/1.4865104
    • (2014) J. Chem. Phys. , vol.140 , pp. 18A508
    • Ambrosetti, A.1    Reilly, A.M.2    DiStasio, R.A.3    Tkatchenko, A.4
  • 195
    • 14344278811 scopus 로고
    • Exchange-correlation energy of a metallic surface: Wave-vector analysis
    • Langreth, D. C.; Perdew, J. P. Exchange-correlation energy of a metallic surface: Wave-vector analysis Phys. Rev. B 1977, 15, 2884-2901 10.1103/PhysRevB.15.2884
    • (1977) Phys. Rev. B , vol.15 , pp. 2884-2901
    • Langreth, D.C.1    Perdew, J.P.2
  • 196
    • 84864435917 scopus 로고    scopus 로고
    • Supramolecular binding thermodynamics by dispersion corrected density functional theory
    • Grimme, S. Supramolecular binding thermodynamics by dispersion corrected density functional theory Chem.-Eur. J. 2012, 18, 9955-9964 10.1002/chem.201200497
    • (2012) Chem. - Eur. J. , vol.18 , pp. 9955-9964
    • Grimme, S.1
  • 197
    • 57849144695 scopus 로고    scopus 로고
    • The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach
    • Scuseria, G. E.; Henderson, T. M.; Sorensen, D. C. The ground state correlation energy of the random phase approximation from a ring coupled cluster doubles approach J. Chem. Phys. 2008, 129, 231101 10.1063/1.3043729
    • (2008) J. Chem. Phys. , vol.129 , pp. 231101
    • Scuseria, G.E.1    Henderson, T.M.2    Sorensen, D.C.3
  • 198
    • 84903362210 scopus 로고    scopus 로고
    • Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory
    • Scuseria, G. E.; Henderson, T. M.; Bulik, I. W. Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory J. Chem. Phys. 2013, 139, 104113 10.1063/1.4820557
    • (2013) J. Chem. Phys. , vol.139 , pp. 104113
    • Scuseria, G.E.1    Henderson, T.M.2    Bulik, I.W.3
  • 199
    • 84941088431 scopus 로고    scopus 로고
    • Predicting energetics of supramolecular systems using the XDM dispersion model
    • Otero-de-la Roza, A.; Johnson, E. R. Predicting energetics of supramolecular systems using the XDM dispersion model J. Chem. Theory Comput. 2015, 11, 4033-4040 10.1021/acs.jctc.5b00044
    • (2015) J. Chem. Theory Comput. , vol.11 , pp. 4033-4040
    • Otero-de-La Roza, A.1    Johnson, E.R.2
  • 200
    • 84959420351 scopus 로고    scopus 로고
    • Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions
    • Blood-Forsythe, M. A.; Markovich, T.; DiStasio, R. A.; Car, R.; Aspuru-Guzik, A. Analytical nuclear gradients for the range-separated many-body dispersion model of noncovalent interactions Chem. Sci. 2016, 7, 1712-1728 10.1039/C5SC03234B
    • (2016) Chem. Sci. , vol.7 , pp. 1712-1728
    • Blood-Forsythe, M.A.1    Markovich, T.2    DiStasio, R.A.3    Car, R.4    Aspuru-Guzik, A.5
  • 201
    • 84954356971 scopus 로고    scopus 로고
    • Many-body dispersion corrections for periodic systems: An efficient reciprocal space implementation
    • Bučko, T.; Lebègue, S.; Gould, T.; ángyán, J. G. Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation J. Phys.: Condens. Matter 2016, 28, 045201 10.1088/0953-8984/28/4/045201
    • (2016) J. Phys.: Condens. Matter , vol.28 , pp. 045201
    • Bučko, T.1    Lebègue, S.2    Gould, T.3    Ángyán, J.G.4
  • 202
    • 65649106902 scopus 로고    scopus 로고
    • Van der Waals Interactions in Density Functional Theory Using Wannier Functions
    • Silvestrelli, P. L. Van der Waals Interactions in Density Functional Theory Using Wannier Functions J. Phys. Chem. A 2009, 113, 5224-5234 10.1021/jp811138n
    • (2009) J. Phys. Chem. A , vol.113 , pp. 5224-5234
    • Silvestrelli, P.L.1
  • 204
    • 84903362490 scopus 로고    scopus 로고
    • Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions
    • Silvestrelli, P. L. Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions J. Chem. Phys. 2013, 139, 054106 10.1063/1.4816964
    • (2013) J. Chem. Phys. , vol.139 , pp. 054106
    • Silvestrelli, P.L.1
  • 205
    • 38949121770 scopus 로고    scopus 로고
    • Van der Waals Interactions in DFT Made Easy by Wannier Functions
    • Silvestrelli, P. L. Van der Waals Interactions in DFT Made Easy by Wannier Functions Phys. Rev. Lett. 2008, 100, 053002 10.1103/PhysRevLett.100.053002
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 053002
    • Silvestrelli, P.L.1
  • 206
    • 4243690324 scopus 로고    scopus 로고
    • Maximally localized generalized Wannier functions for composite energy bands
    • Marzari, N.; Vanderbilt, D. Maximally localized generalized Wannier functions for composite energy bands Phys. Rev. B: Condens. Matter Mater. Phys. 1997, 56, 12847-12865 10.1103/PhysRevB.56.12847
    • (1997) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.56 , pp. 12847-12865
    • Marzari, N.1    Vanderbilt, D.2
  • 207
    • 5844302556 scopus 로고    scopus 로고
    • Van der Waals Interactions in Density-Functional Theory
    • Andersson, Y.; Langreth, D. C.; Lundqvist, B. I. van der Waals Interactions in Density-Functional Theory Phys. Rev. Lett. 1996, 76, 102-105 10.1103/PhysRevLett.76.102
    • (1996) Phys. Rev. Lett. , vol.76 , pp. 102-105
    • Andersson, Y.1    Langreth, D.C.2    Lundqvist, B.I.3
  • 208
    • 39349094045 scopus 로고    scopus 로고
    • Exchange-hole dipole moment and the dispersion interaction revisited
    • Becke, A. D.; Johnson, E. R. Exchange-hole dipole moment and the dispersion interaction revisited J. Chem. Phys. 2007, 127, 154108 10.1063/1.2795701
    • (2007) J. Chem. Phys. , vol.127 , pp. 154108
    • Becke, A.D.1    Johnson, E.R.2
  • 209
    • 20844452831 scopus 로고    scopus 로고
    • Exchange-hole dipole moment and the dispersion interaction
    • Becke, A. D.; Johnson, E. R. Exchange-hole dipole moment and the dispersion interaction J. Chem. Phys. 2005, 122, 154104 10.1063/1.1884601
    • (2005) J. Chem. Phys. , vol.122 , pp. 154104
    • Becke, A.D.1    Johnson, E.R.2
  • 210
    • 0000883558 scopus 로고
    • Exchange holes in inhomogeneous systems: A coordinate-space model
    • Becke, A. D.; Roussel, M. R. Exchange holes in inhomogeneous systems: A coordinate-space model Phys. Rev. A: At., Mol., Opt. Phys. 1989, 39, 3761-3767 10.1103/PhysRevA.39.3761
    • (1989) Phys. Rev. A: At., Mol., Opt. Phys. , vol.39 , pp. 3761-3767
    • Becke, A.D.1    Roussel, M.R.2
  • 211
    • 77951110624 scopus 로고    scopus 로고
    • Van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes
    • Kannemann, F. O.; Becke, A. D. Van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes J. Chem. Theory Comput. 2010, 6, 1081-1088 10.1021/ct900699r
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 1081-1088
    • Kannemann, F.O.1    Becke, A.D.2
  • 212
    • 36449007488 scopus 로고
    • Generalized correlations in terms of polarizability for van der Waals interaction potential parameter calculations
    • Cambi, R.; Cappelletti, D.; Liuti, G.; Pirani, F. Generalized correlations in terms of polarizability for van der Waals interaction potential parameter calculations J. Chem. Phys. 1991, 95, 1852-1861 10.1063/1.461035
    • (1991) J. Chem. Phys. , vol.95 , pp. 1852-1861
    • Cambi, R.1    Cappelletti, D.2    Liuti, G.3    Pirani, F.4
  • 214
    • 34547648510 scopus 로고    scopus 로고
    • Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients
    • Becke, A. D.; Johnson, E. R. Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients J. Chem. Phys. 2006, 124, 014104 10.1063/1.2139668
    • (2006) J. Chem. Phys. , vol.124 , pp. 014104
    • Becke, A.D.1    Johnson, E.R.2
  • 215
    • 66049159363 scopus 로고    scopus 로고
    • Efficient Computation of the Dispersion Interaction with Density-Functional Theory
    • Kong, J.; Gan, Z.; Proynov, E.; Freindorf, M.; Furlani, T. Efficient Computation of the Dispersion Interaction with Density-Functional Theory Phys. Rev. A: At., Mol., Opt. Phys. 2009, 79, 042510 10.1103/PhysRevA.79.042510
    • (2009) Phys. Rev. A: At., Mol., Opt. Phys. , vol.79 , pp. 042510
    • Kong, J.1    Gan, Z.2    Proynov, E.3    Freindorf, M.4    Furlani, T.5
  • 216
    • 84942926596 scopus 로고    scopus 로고
    • Noncovalent Interactions in Density-Functional Theory
    • arXiv:1405.1771v2 (accessed on July 23, 2015)
    • DiLabio, G. A.; Otero-de-la-Roza, A. Noncovalent Interactions in Density-Functional Theory. ArXiv E-Prints 2014; arXiv:1405.1771v2 (accessed on July 23, 2015).
    • (2014) ArXiv E-Prints
    • DiLabio, G.A.1    Otero-de-La-Roza, A.2
  • 217
    • 34547279421 scopus 로고    scopus 로고
    • On the exchange-hole model of London dispersion forces
    • ángyán, J. G. On the exchange-hole model of London dispersion forces J. Chem. Phys. 2007, 127, 024108 10.1063/1.2749512
    • (2007) J. Chem. Phys. , vol.127 , pp. 024108
    • Ángyán, J.G.1
  • 218
    • 61449133310 scopus 로고    scopus 로고
    • Derivation of the dispersion energy as an explicit density- and exchange-hole functional
    • Heßelmann, A. Derivation of the dispersion energy as an explicit density- and exchange-hole functional J. Chem. Phys. 2009, 130, 084104 10.1063/1.3077939
    • (2009) J. Chem. Phys. , vol.130 , pp. 084104
    • Heßelmann, A.1
  • 219
    • 64249160126 scopus 로고    scopus 로고
    • A perspective on the link between the exchange(-correlation) hole and dispersion forces
    • Ayers, P. W. A perspective on the link between the exchange(-correlation) hole and dispersion forces J. Math. Chem. 2009, 46, 86-96 10.1007/s10910-008-9451-y
    • (2009) J. Math. Chem. , vol.46 , pp. 86-96
    • Ayers, P.W.1
  • 220
    • 84855566187 scopus 로고    scopus 로고
    • Long-range correlation energies from frequency-dependent weighted exchange-hole dipole polarisabilities
    • Heßelmann, A. Long-range correlation energies from frequency-dependent weighted exchange-hole dipole polarisabilities J. Chem. Phys. 2012, 136, 014104 10.1063/1.3672236
    • (2012) J. Chem. Phys. , vol.136 , pp. 014104
    • Heßelmann, A.1
  • 221
    • 78149406253 scopus 로고    scopus 로고
    • A System-Dependent Density-Based Dispersion Correction
    • Steinmann, S. N.; Corminboeuf, C. A System-Dependent Density-Based Dispersion Correction J. Chem. Theory Comput. 2010, 6, 1990-2001 10.1021/ct1001494
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 1990-2001
    • Steinmann, S.N.1    Corminboeuf, C.2
  • 222
    • 79551584281 scopus 로고    scopus 로고
    • A generalized-gradient approximation exchange hole model for dispersion coefficients
    • Steinmann, S. N.; Corminboeuf, C. A generalized-gradient approximation exchange hole model for dispersion coefficients J. Chem. Phys. 2011, 134, 044117 10.1063/1.3545985
    • (2011) J. Chem. Phys. , vol.134 , pp. 044117
    • Steinmann, S.N.1    Corminboeuf, C.2
  • 223
    • 1642575312 scopus 로고    scopus 로고
    • Overlap populations, bond orders and valences for 'fuzzy' atoms
    • Mayer, I.; Salvador, P. Overlap populations, bond orders and valences for 'fuzzy' atoms Chem. Phys. Lett. 2004, 383, 368-375 10.1016/j.cplett.2003.11.048
    • (2004) Chem. Phys. Lett. , vol.383 , pp. 368-375
    • Mayer, I.1    Salvador, P.2
  • 224
    • 80755185211 scopus 로고    scopus 로고
    • Comprehensive Benchmarking of a Density-Dependent Dispersion Correction
    • Steinmann, S. N.; Corminboeuf, C. Comprehensive Benchmarking of a Density-Dependent Dispersion Correction J. Chem. Theory Comput. 2011, 7, 3567-3577 10.1021/ct200602x
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 3567-3577
    • Steinmann, S.N.1    Corminboeuf, C.2
  • 225
    • 84908003533 scopus 로고    scopus 로고
    • Minimizing Density Functional Failures for Non-Covalent Interactions beyond van der Waals Complexes
    • Corminboeuf, C. Minimizing Density Functional Failures for Non-Covalent Interactions Beyond van der Waals Complexes Acc. Chem. Res. 2014, 47, 3217-3224 10.1021/ar400303a
    • (2014) Acc. Chem. Res. , vol.47 , pp. 3217-3224
    • Corminboeuf, C.1
  • 226
    • 84904786943 scopus 로고    scopus 로고
    • How important is self-consistency for the dDsC density dependent dispersion correction?
    • Brémond, E.; Golubev, N.; Steinmann, S. N.; Corminboeuf, C. How important is self-consistency for the dDsC density dependent dispersion correction? J. Chem. Phys. 2014, 140, 18A516 10.1063/1.4867195
    • (2014) J. Chem. Phys. , vol.140 , pp. 18A516
    • Brémond, E.1    Golubev, N.2    Steinmann, S.N.3    Corminboeuf, C.4
  • 227
    • 72449139073 scopus 로고    scopus 로고
    • Density functional method including weak interactions: Dispersion coefficients based on the local response approximation
    • Sato, T.; Nakai, H. Density functional method including weak interactions: Dispersion coefficients based on the local response approximation J. Chem. Phys. 2009, 131, 224104 10.1063/1.3269802
    • (2009) J. Chem. Phys. , vol.131 , pp. 224104
    • Sato, T.1    Nakai, H.2
  • 228
    • 78650639222 scopus 로고    scopus 로고
    • Local Response Dispersion Method. II. Generalized Multicenter Interactions
    • Sato, T.; Nakai, H. Local Response Dispersion Method. II. Generalized Multicenter Interactions J. Chem. Phys. 2010, 133, 194101 10.1063/1.3503040
    • (2010) J. Chem. Phys. , vol.133 , pp. 194101
    • Sato, T.1    Nakai, H.2
  • 229
    • 0000352612 scopus 로고    scopus 로고
    • Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional
    • Dobson, J. F.; Dinte, B. P. Constraint Satisfaction in Local and Gradient Susceptibility Approximations: Application to a van der Waals Density Functional Phys. Rev. Lett. 1996, 76, 1780-1783 10.1103/PhysRevLett.76.1780
    • (1996) Phys. Rev. Lett. , vol.76 , pp. 1780-1783
    • Dobson, J.F.1    Dinte, B.P.2
  • 230
    • 0043049887 scopus 로고
    • A multicenter numerical integration scheme for polyatomic molecules
    • Becke, A. D. A multicenter numerical integration scheme for polyatomic molecules J. Chem. Phys. 1988, 88, 2547 10.1063/1.454033
    • (1988) J. Chem. Phys. , vol.88 , pp. 2547
    • Becke, A.D.1
  • 231
    • 62549107034 scopus 로고    scopus 로고
    • Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism
    • Vydrov, O. A.; Van Voorhis, T. Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism J. Chem. Phys. 2009, 130, 104105 10.1063/1.3079684
    • (2009) J. Chem. Phys. , vol.130 , pp. 104105
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 233
    • 0036803402 scopus 로고    scopus 로고
    • A density functional study of van der Waals interactions
    • Kamiya, M.; Tsuneda, T.; Hirao, K. A density functional study of van der Waals interactions J. Chem. Phys. 2002, 117, 6010-6015 10.1063/1.1501132
    • (2002) J. Chem. Phys. , vol.117 , pp. 6010-6015
    • Kamiya, M.1    Tsuneda, T.2    Hirao, K.3
  • 234
    • 0000437189 scopus 로고    scopus 로고
    • A new one-parameter progressive Colle-Salvetti-type correlation functional
    • Tsuneda, T.; Suzumura, T.; Hirao, K. A new one-parameter progressive Colle-Salvetti-type correlation functional J. Chem. Phys. 1999, 110, 10664-10678 10.1063/1.479012
    • (1999) J. Chem. Phys. , vol.110 , pp. 10664-10678
    • Tsuneda, T.1    Suzumura, T.2    Hirao, K.3
  • 235
    • 84884903405 scopus 로고    scopus 로고
    • Long-range corrected density functionals combined with local response dispersion: A promising method for weak interactions
    • Kar, R.; Song, J.-W.; Sato, T.; Hirao, K. Long-range corrected density functionals combined with local response dispersion: A promising method for weak interactions J. Comput. Chem. 2013, 34, 2353-2359 10.1002/jcc.23396
    • (2013) J. Comput. Chem. , vol.34 , pp. 2353-2359
    • Kar, R.1    Song, J.-W.2    Sato, T.3    Hirao, K.4
  • 236
    • 75749090426 scopus 로고    scopus 로고
    • Van der Waals density functional from multipole dispersion interactions
    • Alves de Lima, N. Van der Waals density functional from multipole dispersion interactions J. Chem. Phys. 2010, 132, 014110 10.1063/1.3282265
    • (2010) J. Chem. Phys. , vol.132 , pp. 014110
    • Alves De Lima, N.1
  • 240
    • 26744451143 scopus 로고
    • Van der Waals interaction between an atom and a solid surface
    • Zaremba, E.; Kohn, W. Van der Waals interaction between an atom and a solid surface Phys. Rev. B 1976, 13, 2270 10.1103/PhysRevB.13.2270
    • (1976) Phys. Rev. B , vol.13 , pp. 2270
    • Zaremba, E.1    Kohn, W.2
  • 241
    • 0001437312 scopus 로고
    • Fluctuation attraction in condensed matter: A nonlocal functional approach
    • Rapcewicz, K.; Ashcroft, N. Fluctuation attraction in condensed matter: A nonlocal functional approach Phys. Rev. B: Condens. Matter Mater. Phys. 1991, 44, 4032 10.1103/PhysRevB.44.4032
    • (1991) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.44 , pp. 4032
    • Rapcewicz, K.1    Ashcroft, N.2
  • 242
    • 0001169488 scopus 로고
    • Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases
    • Zangwill, A.; Soven, P. Density-functional approach to local-field effects in finite systems: Photoabsorption in the rare gases Phys. Rev. A: At., Mol., Opt. Phys. 1980, 21, 1561 10.1103/PhysRevA.21.1561
    • (1980) Phys. Rev. A: At., Mol., Opt. Phys. , vol.21 , pp. 1561
    • Zangwill, A.1    Soven, P.2
  • 244
    • 63649110419 scopus 로고    scopus 로고
    • An efficient algorithm for the density-functional theory treatment of dispersion interactions
    • Gräfenstein, J.; Cremer, D. An efficient algorithm for the density-functional theory treatment of dispersion interactions J. Chem. Phys. 2009, 130, 124105 10.1063/1.3079822
    • (2009) J. Chem. Phys. , vol.130 , pp. 124105
    • Gräfenstein, J.1    Cremer, D.2
  • 250
    • 27144546424 scopus 로고    scopus 로고
    • Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett. 92, 246401 (2004)]
    • Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Erratum: Van der Waals Density Functional for General Geometries [Phys. Rev. Lett. 92, 246401 (2004)] Phys. Rev. Lett. 2005, 95, 109902 10.1103/PhysRevLett.95.109902
    • (2005) Phys. Rev. Lett. , vol.95 , pp. 109902
    • Dion, M.1    Rydberg, H.2    Schröder, E.3    Langreth, D.C.4    Lundqvist, B.I.5
  • 252
    • 46749091693 scopus 로고    scopus 로고
    • Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set
    • Vydrov, O. A.; Wu, Q.; Van Voorhis, T. Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set J. Chem. Phys. 2008, 129, 014106 10.1063/1.2948400
    • (2008) J. Chem. Phys. , vol.129 , pp. 014106
    • Vydrov, O.A.1    Wu, Q.2    Van Voorhis, T.3
  • 253
    • 84862206724 scopus 로고    scopus 로고
    • Benchmark Assessment of the Accuracy of Several Van der Waals Density Functionals
    • Vydrov, O. A.; Van Voorhis, T. Benchmark Assessment of the Accuracy of Several Van der Waals Density Functionals J. Chem. Theory Comput. 2012, 8, 1 10.1021/ct300081y
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 1
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 254
    • 69449093005 scopus 로고    scopus 로고
    • Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes
    • Román-Pérez, G.; Soler, J. M. Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes Phys. Rev. Lett. 2009, 103, 096102 10.1103/PhysRevLett.103.096102
    • (2009) Phys. Rev. Lett. , vol.103 , pp. 096102
    • Román-Pérez, G.1    Soler, J.M.2
  • 255
    • 67049172327 scopus 로고    scopus 로고
    • Linear-scaling self-consistent implementation of the van der Waals density functional
    • Gulans, A.; Puska, M. J.; Nieminen, R. M. Linear-scaling self-consistent implementation of the van der Waals density functional Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 79, 201105 10.1103/PhysRevB.79.201105
    • (2009) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.79 , pp. 201105
    • Gulans, A.1    Puska, M.J.2    Nieminen, R.M.3
  • 256
    • 85029400214 scopus 로고    scopus 로고
    • Comment on Generalized Gradient Approximation Made Simple
    • Zhang, Y.; Yang, W. Comment on Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1998, 80, 890 10.1103/PhysRevLett.80.890
    • (1998) Phys. Rev. Lett. , vol.80 , pp. 890
    • Zhang, Y.1    Yang, W.2
  • 257
    • 72249104051 scopus 로고    scopus 로고
    • Chemical accuracy for the van der Waals density functional
    • Klimeš, J.; Bowler, D. R.; Michaelides, A. Chemical accuracy for the van der Waals density functional J. Phys.: Condens. Matter 2010, 22, 022201 10.1088/0953-8984/22/2/022201
    • (2010) J. Phys.: Condens. Matter , vol.22 , pp. 022201
    • Klimeš, J.1    Bowler, D.R.2    Michaelides, A.3
  • 258
    • 72249123003 scopus 로고    scopus 로고
    • Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
    • Murray, é D.; Lee, K.; Langreth, D. C. Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules J. Chem. Theory Comput. 2009, 5, 2754-2762 10.1021/ct900365q
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 2754-2762
    • Murray, E.D.1    Lee, K.2    Langreth, D.C.3
  • 259
    • 70350648863 scopus 로고    scopus 로고
    • Non-empirical derivation of the parameter in the B88 exchange functional
    • Elliott, P.; Burke, K. Non-empirical derivation of the parameter in the B88 exchange functional Can. J. Chem. 2009, 87, 1485-1491 10.1139/V09-095
    • (2009) Can. J. Chem. , vol.87 , pp. 1485-1491
    • Elliott, P.1    Burke, K.2
  • 260
    • 84864829027 scopus 로고    scopus 로고
    • A Benchmark for Non-Covalent Interactions in Solids
    • Otero-de-la-Roza, A.; Johnson, E. R. A Benchmark for Non-Covalent Interactions in Solids J. Chem. Phys. 2012, 137, 054103 10.1063/1.4738961
    • (2012) J. Chem. Phys. , vol.137 , pp. 054103
    • Otero-de-La-Roza, A.1    Johnson, E.R.2
  • 261
    • 84893082975 scopus 로고    scopus 로고
    • Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
    • Berland, K.; Hyldgaard, P. Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional Phys. Rev. B: Condens. Matter Mater. Phys. 2014, 89, 035412 10.1103/PhysRevB.89.035412
    • (2014) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.89 , pp. 035412
    • Berland, K.1    Hyldgaard, P.2
  • 263
    • 2442537377 scopus 로고    scopus 로고
    • Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
    • Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169 10.1103/PhysRevB.54.11169
    • (1996) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.54 , pp. 11169
    • Kresse, G.1    Furthmüller, J.2
  • 264
    • 0030190741 scopus 로고    scopus 로고
    • Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
    • Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comput. Mater. Sci. 1996, 6, 15 10.1016/0927-0256(96)00008-0
    • (1996) Comput. Mater. Sci. , vol.6 , pp. 15
    • Kresse, G.1    Furthmüller, J.2
  • 265
    • 70349568754 scopus 로고    scopus 로고
    • QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
    • Giannozzi, P. et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter 2009, 21, 395502 10.1088/0953-8984/21/39/395502
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 395502
    • Giannozzi, P.1
  • 267
    • 33746563448 scopus 로고    scopus 로고
    • Advances in methods and algorithms in a modern quantum chemistry program package
    • Shao, Y. et al. Advances in methods and algorithms in a modern quantum chemistry program package Phys. Chem. Chem. Phys. 2006, 8, 3172-3191 10.1039/B517914A
    • (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 3172-3191
    • Shao, Y.1
  • 268
    • 68749098493 scopus 로고    scopus 로고
    • Nonlocal van der Waals Density Functional Made Simple
    • Vydrov, O. A.; Van Voorhis, T. Nonlocal van der Waals Density Functional Made Simple Phys. Rev. Lett. 2009, 103, 063004 10.1103/PhysRevLett.103.063004
    • (2009) Phys. Rev. Lett. , vol.103 , pp. 063004
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 269
    • 77749301583 scopus 로고    scopus 로고
    • Comment on Nonlocal Van der Waals Density Functional Made Simple
    • Langreth, D. C.; Lundqvist, B. I. Comment on Nonlocal Van Der Waals Density Functional Made Simple Phys. Rev. Lett. 2010, 104, 099303 10.1103/PhysRevLett.104.099303
    • (2010) Phys. Rev. Lett. , vol.104 , pp. 099303
    • Langreth, D.C.1    Lundqvist, B.I.2
  • 270
    • 77749295085 scopus 로고    scopus 로고
    • Vydrov and Van Voorhis Reply
    • Vydrov, O. A.; Van Voorhis, T. Vydrov and Van Voorhis Reply Phys. Rev. Lett. 2010, 104, 099304 10.1103/PhysRevLett.104.099304
    • (2010) Phys. Rev. Lett. , vol.104 , pp. 099304
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 271
    • 77953950028 scopus 로고    scopus 로고
    • Dispersion interactions from a local polarizability model
    • Vydrov, O. A.; Van Voorhis, T. Dispersion interactions from a local polarizability model Phys. Rev. A: At., Mol., Opt. Phys. 2010, 81, 062708 10.1103/PhysRevA.81.062708
    • (2010) Phys. Rev. A: At., Mol., Opt. Phys. , vol.81 , pp. 062708
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 272
    • 83455260606 scopus 로고    scopus 로고
    • Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
    • Hujo, W.; Grimme, S. Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions J. Chem. Theory Comput. 2011, 7, 3866-3871 10.1021/ct200644w
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 3866-3871
    • Hujo, W.1    Grimme, S.2
  • 273
    • 33744470857 scopus 로고    scopus 로고
    • Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
    • Jurečka, P.; Šponer, J.; Černý, J.; Hobza, P. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs Phys. Chem. Chem. Phys. 2006, 8, 1985-1993 10.1039/B600027D
    • (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 1985-1993
    • Jurečka, P.1    Šponer, J.2    Černý, J.3    Hobza, P.4
  • 274
    • 80051662513 scopus 로고    scopus 로고
    • S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
    • Řezáč, J.; Riley, K. E.; Hobza, P. S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures J. Chem. Theory Comput. 2011, 7, 2427-2438 10.1021/ct2002946
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 2427-2438
    • Řezáč, J.1    Riley, K.E.2    Hobza, P.3
  • 275
    • 84882320190 scopus 로고    scopus 로고
    • Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions
    • Aragó, J.; Ortí, E.; Sancho-García, J. C. Nonlocal van der Waals Approach Merged with Double-Hybrid Density Functionals: Toward the Accurate Treatment of Noncovalent Interactions J. Chem. Theory Comput. 2013, 9, 3437-3443 10.1021/ct4003527
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 3437-3443
    • Aragó, J.1    Ortí, E.2    Sancho-García, J.C.3
  • 276
    • 84879336592 scopus 로고    scopus 로고
    • Nonlocal van der Waals functionals: The case of rare-gas dimers and solids
    • Tran, F.; Hutter, J. Nonlocal van der Waals functionals: The case of rare-gas dimers and solids J. Chem. Phys. 2013, 138, 204103 10.1063/1.4807332
    • (2013) J. Chem. Phys. , vol.138 , pp. 204103
    • Tran, F.1    Hutter, J.2
  • 277
    • 84861890021 scopus 로고    scopus 로고
    • Van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations
    • Björkman, T.; Gulans, A.; Krasheninnikov, A. V.; Nieminen, R. M. van der Waals Bonding in Layered Compounds from Advanced Density-Functional First-Principles Calculations Phys. Rev. Lett. 2012, 108, 235502 10.1103/PhysRevLett.108.235502
    • (2012) Phys. Rev. Lett. , vol.108 , pp. 235502
    • Björkman, T.1    Gulans, A.2    Krasheninnikov, A.V.3    Nieminen, R.M.4
  • 279
    • 84867469652 scopus 로고    scopus 로고
    • Van der Waals density functional for solids
    • Björkman, T. van der Waals density functional for solids Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 165109 10.1103/PhysRevB.86.165109
    • (2012) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.86 , pp. 165109
    • Björkman, T.1
  • 280
    • 79960954694 scopus 로고    scopus 로고
    • Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds
    • Hujo, W.; Grimme, S. Comparison of the performance of dispersion-corrected density functional theory for weak hydrogen bonds Phys. Chem. Chem. Phys. 2011, 13, 13942-13950 10.1039/c1cp20591a
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 13942-13950
    • Hujo, W.1    Grimme, S.2
  • 281
    • 79951483006 scopus 로고    scopus 로고
    • Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
    • Goerigk, L.; Grimme, S. Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2011, 7, 291-309 10.1021/ct100466k
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 291-309
    • Goerigk, L.1    Grimme, S.2
  • 282
    • 22744441344 scopus 로고    scopus 로고
    • Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
    • Zhao, Y.; Truhlar, D. G. Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions J. Phys. Chem. A 2005, 109, 5656-5667 10.1021/jp050536c
    • (2005) J. Phys. Chem. A , vol.109 , pp. 5656-5667
    • Zhao, Y.1    Truhlar, D.G.2
  • 283
    • 84941244012 scopus 로고    scopus 로고
    • Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights
    • Sperger, T.; Sanhueza, I. A.; Kalvet, I.; Schoenebeck, F. Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights Chem. Rev. 2015, 115, 9532-9586 10.1021/acs.chemrev.5b00163
    • (2015) Chem. Rev. , vol.115 , pp. 9532-9586
    • Sperger, T.1    Sanhueza, I.A.2    Kalvet, I.3    Schoenebeck, F.4
  • 284
    • 84969836825 scopus 로고    scopus 로고
    • Non-covalent stabilization in transition metal coordination and organometallic complexes
    • Maharromov, A. M. Mahmudov, K. T. Kopylovich, M. N. Wiley-VCH: Weinheim, Germany, Chapter 7, ISBN 9781119109891, in press
    • Petrović, P.; Djukic, J.-P.; Hansen, A.; Bannwarth, C.; Grimme, S. Non-covalent stabilization in transition metal coordination and organometallic complexes. In Non-covalent Interactions in Synthesis and Design of New Compounds; Maharromov, A. M.; Mahmudov, K. T.; Kopylovich, M. N., Eds.; Wiley-VCH: Weinheim, Germany, 2016; Chapter 7, ISBN 9781119109891, in press.
    • (2016) Non-covalent Interactions in Synthesis and Design of New Compounds
    • Petrović, P.1    Djukic, J.-P.2    Hansen, A.3    Bannwarth, C.4    Grimme, S.5
  • 285
    • 77952379639 scopus 로고    scopus 로고
    • Implementation and assessment of a simple nonlocal van der Waals density functional
    • Vydrov, O. A.; Van Voorhis, T. Implementation and assessment of a simple nonlocal van der Waals density functional J. Chem. Phys. 2010, 132, 164113 10.1063/1.3398840
    • (2010) J. Chem. Phys. , vol.132 , pp. 164113
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 286
    • 84859061927 scopus 로고    scopus 로고
    • The ORCA program system
    • Neese, F. The ORCA program system WIREs Comput. Mol. Sci. 2012, 2, 73-78 10.1002/wcms.81
    • (2012) WIREs Comput. Mol. Sci. , vol.2 , pp. 73-78
    • Neese, F.1
  • 288
    • 34547564932 scopus 로고
    • Forces in Molecules
    • Feynman, R. P. Forces in Molecules Phys. Rev. 1939, 56, 340-343 10.1103/PhysRev.56.340
    • (1939) Phys. Rev. , vol.56 , pp. 340-343
    • Feynman, R.P.1
  • 289
    • 0000264117 scopus 로고
    • Dispersion dipoles and dispersion forces: Proof of Feynman's "conjecture" and generalization to interacting molecules of arbitrary symmetry
    • Hunt, K. L. C. Dispersion dipoles and dispersion forces: Proof of Feynman's "conjecture" and generalization to interacting molecules of arbitrary symmetry J. Chem. Phys. 1990, 92, 1180-1187 10.1063/1.458126
    • (1990) J. Chem. Phys. , vol.92 , pp. 1180-1187
    • Hunt, K.L.C.1
  • 290
    • 84956969880 scopus 로고    scopus 로고
    • Dispersion dipoles for coupled Drude oscillators
    • Odbadrakh, T. T.; Jordan, K. D. Dispersion dipoles for coupled Drude oscillators J. Chem. Phys. 2016, 144, 034111 10.1063/1.4940217
    • (2016) J. Chem. Phys. , vol.144 , pp. 034111
    • Odbadrakh, T.T.1    Jordan, K.D.2
  • 291
    • 19644400832 scopus 로고    scopus 로고
    • Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory
    • von Lilienfeld, O. A.; Tavernelli, I.; Röthlisberger, U.; Sebastiani, D. Optimization of Effective Atom Centered Potentials for London Dispersion Forces in Density Functional Theory Phys. Rev. Lett. 2004, 93, 153004 10.1103/PhysRevLett.93.153004
    • (2004) Phys. Rev. Lett. , vol.93 , pp. 153004
    • Von Lilienfeld, O.A.1    Tavernelli, I.2    Röthlisberger, U.3    Sebastiani, D.4
  • 293
    • 35948931421 scopus 로고    scopus 로고
    • Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory
    • Tapavicza, E.; Lin, I.-C.; von Lilienfeld, O. A.; Tavernelli, I.; Coutinho-Neto, M. D.; Rothlisberger, U. Weakly Bonded Complexes of Aliphatic and Aromatic Carbon Compounds Described with Dispersion Corrected Density Functional Theory J. Chem. Theory Comput. 2007, 3, 1673-1679 10.1021/ct700049s
    • (2007) J. Chem. Theory Comput. , vol.3 , pp. 1673-1679
    • Tapavicza, E.1    Lin, I.-C.2    Von Lilienfeld, O.A.3    Tavernelli, I.4    Coutinho-Neto, M.D.5    Rothlisberger, U.6
  • 294
    • 38349153878 scopus 로고    scopus 로고
    • Predicting Noncovalent Interactions between Aromatic Biomolecules with London-Dispersion-Corrected DFT
    • Lin, I.-C.; von Lilienfeld, O. A.; Coutinho-Neto, M. D.; Tavernelli, I.; Rothlisberger, U. Predicting Noncovalent Interactions between Aromatic Biomolecules with London-Dispersion-Corrected DFT J. Phys. Chem. B 2007, 111, 14346-14354 10.1021/jp0750102
    • (2007) J. Phys. Chem. B , vol.111 , pp. 14346-14354
    • Lin, I.-C.1    Von Lilienfeld, O.A.2    Coutinho-Neto, M.D.3    Tavernelli, I.4    Rothlisberger, U.5
  • 295
    • 65249162952 scopus 로고    scopus 로고
    • Hydrogen Bonding Described Using Dispersion-Corrected Density Functional Theory
    • Arey, J. S.; Aeberhard, P. C.; Lin, I.-C.; Rothlisberger, U. Hydrogen Bonding Described Using Dispersion-Corrected Density Functional Theory J. Phys. Chem. B 2009, 113, 4726-4732 10.1021/jp810323m
    • (2009) J. Phys. Chem. B , vol.113 , pp. 4726-4732
    • Arey, J.S.1    Aeberhard, P.C.2    Lin, I.-C.3    Rothlisberger, U.4
  • 296
    • 33847233705 scopus 로고    scopus 로고
    • Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory
    • Tkatchenko, A.; von Lilienfeld, O. A. Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory Phys. Rev. B: Condens. Matter Mater. Phys. 2006, 73, 153406 10.1103/PhysRevB.73.153406
    • (2006) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.73 , pp. 153406
    • Tkatchenko, A.1    Von Lilienfeld, O.A.2
  • 297
    • 54849411699 scopus 로고    scopus 로고
    • Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach
    • Sun, Y. Y.; Kim, Y.-H.; Lee, K.; Zhang, S. B. Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach J. Chem. Phys. 2008, 129, 154102 10.1063/1.2992078
    • (2008) J. Chem. Phys. , vol.129 , pp. 154102
    • Sun, Y.Y.1    Kim, Y.-H.2    Lee, K.3    Zhang, S.B.4
  • 298
    • 77955929456 scopus 로고    scopus 로고
    • Accurate dispersion interactions from standard density-functional theory methods with small basis sets
    • Mackie, I. D.; DiLabio, G. A. Accurate dispersion interactions from standard density-functional theory methods with small basis sets Phys. Chem. Chem. Phys. 2010, 12, 6092-8 10.1039/b919152f
    • (2010) Phys. Chem. Chem. Phys. , vol.12 , pp. 6092-6098
    • Mackie, I.D.1    DiLabio, G.A.2
  • 299
    • 84863609102 scopus 로고    scopus 로고
    • A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP
    • Torres, E.; DiLabio, G. A. A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP J. Phys. Chem. Lett. 2012, 3, 1738-1744 10.1021/jz300554y
    • (2012) J. Phys. Chem. Lett. , vol.3 , pp. 1738-1744
    • Torres, E.1    DiLabio, G.A.2
  • 300
    • 84881336796 scopus 로고    scopus 로고
    • Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter- and intra-molecular interactions
    • DiLabio, G. A.; Koleini, M.; Torres, E. Extension of the B3LYP-dispersion-correcting potential approach to the accurate treatment of both inter- and intra-molecular interactions Theor. Chem. Acc. 2013, 132, 1389 10.1007/s00214-013-1389-x
    • (2013) Theor. Chem. Acc. , vol.132 , pp. 1389
    • DiLabio, G.A.1    Koleini, M.2    Torres, E.3
  • 301
    • 84933052244 scopus 로고    scopus 로고
    • Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation
    • van Santen, J. A.; DiLabio, G. A. Dispersion Corrections Improve the Accuracy of Both Noncovalent and Covalent Interactions Energies Predicted by a Density-Functional Theory Approximation J. Phys. Chem. A 2015, 119, 6703-6713 10.1021/acs.jpca.5b02809
    • (2015) J. Phys. Chem. A , vol.119 , pp. 6703-6713
    • Van Santen, J.A.1    DiLabio, G.A.2
  • 302
    • 11744322674 scopus 로고
    • Energy-adjusted ab initio pseudopotentials for the second and third row transition elements
    • Andrae, D.; Häußermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Energy-adjusted ab initio pseudopotentials for the second and third row transition elements Theor. Chim. Acta 1990, 77, 123-141 10.1007/BF01114537
    • (1990) Theor. Chim. Acta , vol.77 , pp. 123-141
    • Andrae, D.1    Häußermann, U.2    Dolg, M.3    Stoll, H.4    Preuss, H.5
  • 303
    • 0346521279 scopus 로고    scopus 로고
    • Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements
    • Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements J. Chem. Phys. 2003, 119, 11113-11123 10.1063/1.1622924
    • (2003) J. Chem. Phys. , vol.119 , pp. 11113-11123
    • Peterson, K.A.1    Figgen, D.2    Goll, E.3    Stoll, H.4    Dolg, M.5
  • 304
    • 26144450583 scopus 로고
    • Self-interaction correction to density-functional approximations for many-electron systems
    • Perdew, J. P.; Zunger, A. Self-interaction correction to density-functional approximations for many-electron systems Phys. Rev. B: Condens. Matter Mater. Phys. 1981, 23, 5048-5079 10.1103/PhysRevB.23.5048
    • (1981) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.23 , pp. 5048-5079
    • Perdew, J.P.1    Zunger, A.2
  • 306
    • 33846378893 scopus 로고    scopus 로고
    • Self-consistent band-gap corrections in density functional theory using modified pseudopotentials
    • Segev, D.; Janotti, A.; Van de Walle, C. G. Self-consistent band-gap corrections in density functional theory using modified pseudopotentials Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 75, 035201 10.1103/PhysRevB.75.035201
    • (2007) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.75 , pp. 035201
    • Segev, D.1    Janotti, A.2    Van De Walle, C.G.3
  • 308
    • 61449229808 scopus 로고    scopus 로고
    • Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur
    • Aeberhard, P. C.; Arey, J. S.; Lin, I.-C.; Rothlisberger, U. Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur J. Chem. Theory Comput. 2009, 5, 23-28 10.1021/ct800299y
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 23-28
    • Aeberhard, P.C.1    Arey, J.S.2    Lin, I.-C.3    Rothlisberger, U.4
  • 309
    • 0000724274 scopus 로고
    • Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues
    • Almbladh, C.-O.; von Barth, U. Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues Phys. Rev. B: Condens. Matter Mater. Phys. 1985, 31, 3231-3244 10.1103/PhysRevB.31.3231
    • (1985) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.31 , pp. 3231-3244
    • Almbladh, C.-O.1    Von Barth, U.2
  • 310
    • 0000384397 scopus 로고
    • Asymptotic behavior of atomic and molecular wave functions
    • Katriel, J.; Davidson, E. R. Asymptotic behavior of atomic and molecular wave functions Proc. Natl. Acad. Sci. U. S. A. 1980, 77, 4403-4406 10.1073/pnas.77.8.4403
    • (1980) Proc. Natl. Acad. Sci. U. S. A. , vol.77 , pp. 4403-4406
    • Katriel, J.1    Davidson, E.R.2
  • 311
    • 82955229521 scopus 로고    scopus 로고
    • Benchmarking Density Functional Methods against the S66 and S66 × 8 Datasets for Non-Covalent Interactions
    • Goerigk, L.; Kruse, H.; Grimme, S. Benchmarking Density Functional Methods against the S66 and S66 × 8 Datasets for Non-Covalent Interactions ChemPhysChem 2011, 12, 3421-3433 10.1002/cphc.201100826
    • (2011) ChemPhysChem , vol.12 , pp. 3421-3433
    • Goerigk, L.1    Kruse, H.2    Grimme, S.3
  • 312
    • 1542297780 scopus 로고    scopus 로고
    • The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
    • Xu, X.; Goddard, W. A. The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties Proc. Natl. Acad. Sci. U. S. A. 2004, 101, 2673-2677 10.1073/pnas.0308730100
    • (2004) Proc. Natl. Acad. Sci. U. S. A. , vol.101 , pp. 2673-2677
    • Xu, X.1    Goddard, W.A.2
  • 313
    • 1842737697 scopus 로고    scopus 로고
    • Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Theories
    • Xu, X.; Goddard, W. A. Bonding Properties of the Water Dimer: A Comparative Study of Density Functional Theories J. Phys. Chem. A 2004, 108, 2305-2313 10.1021/jp035869t
    • (2004) J. Phys. Chem. A , vol.108 , pp. 2305-2313
    • Xu, X.1    Goddard, W.A.2
  • 314
    • 18144405035 scopus 로고    scopus 로고
    • The X3LYP extended density functional accurately describes H- bonding but fails completely for stacking
    • Černý, J.; Hobza, P. The X3LYP extended density functional accurately describes H- bonding but fails completely for stacking Phys. Chem. Chem. Phys. 2005, 7, 1624-1626 10.1039/B502769C
    • (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 1624-1626
    • Černý, J.1    Hobza, P.2
  • 315
    • 13844271589 scopus 로고    scopus 로고
    • Exact exchange and Wilson-Levy correlation: A pragmatic device for studying complex weakly-bonded systems
    • Walsh, T. R. Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems Phys. Chem. Chem. Phys. 2005, 7, 443-451 10.1039/B415563G
    • (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 443-451
    • Walsh, T.R.1
  • 316
    • 0242593713 scopus 로고    scopus 로고
    • Climbing the Density Functional Ladder: Nonempirical Meta Generalized Gradient Approximation Designed for Molecules and Solids
    • Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Climbing the Density Functional Ladder: Nonempirical Meta Generalized Gradient Approximation Designed for Molecules and Solids Phys. Rev. Lett. 2003, 91, 146401 10.1103/PhysRevLett.91.146401
    • (2003) Phys. Rev. Lett. , vol.91 , pp. 146401
    • Tao, J.1    Perdew, J.P.2    Staroverov, V.N.3    Scuseria, G.E.4
  • 317
    • 0347319419 scopus 로고    scopus 로고
    • Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
    • Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes J. Chem. Phys. 2003, 119, 12129-12137 10.1063/1.1626543
    • (2003) J. Chem. Phys. , vol.119 , pp. 12129-12137
    • Staroverov, V.N.1    Scuseria, G.E.2    Tao, J.3    Perdew, J.P.4
  • 318
    • 29544443186 scopus 로고    scopus 로고
    • Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics
    • Ruzsinszky, A.; Perdew, J. P.; Csonka, G. I. Binding Energy Curves from Nonempirical Density Functionals II. van der Waals Bonds in Rare-Gas and Alkaline-Earth Diatomics J. Phys. Chem. A 2005, 109, 11015-11021 10.1021/jp053905d
    • (2005) J. Phys. Chem. A , vol.109 , pp. 11015-11021
    • Ruzsinszky, A.1    Perdew, J.P.2    Csonka, G.I.3
  • 319
    • 11244326290 scopus 로고    scopus 로고
    • Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models
    • Adamo, C.; Barone, V. Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The mPW and mPW1PW models J. Chem. Phys. 1998, 108, 664-675 10.1063/1.475428
    • (1998) J. Chem. Phys. , vol.108 , pp. 664-675
    • Adamo, C.1    Barone, V.2
  • 320
    • 0000729138 scopus 로고    scopus 로고
    • Assessment of exchange correlation functionals
    • Cohen, A. J.; Handy, N. C. Assessment of exchange correlation functionals Chem. Phys. Lett. 2000, 316, 160-166 10.1016/S0009-2614(99)01273-7
    • (2000) Chem. Phys. Lett. , vol.316 , pp. 160-166
    • Cohen, A.J.1    Handy, N.C.2
  • 321
    • 0346189340 scopus 로고    scopus 로고
    • New generalized gradient approximation functionals
    • Boese, A. D.; Doltsinis, N. L.; Handy, N. C.; Sprik, M. New generalized gradient approximation functionals J. Chem. Phys. 2000, 112, 1670-1678 10.1063/1.480732
    • (2000) J. Chem. Phys. , vol.112 , pp. 1670-1678
    • Boese, A.D.1    Doltsinis, N.L.2    Handy, N.C.3    Sprik, M.4
  • 322
    • 84927937274 scopus 로고    scopus 로고
    • The quest for a universal density functional: The accuracy of density functionals across a braod spectrum of databases in chemistry and physics
    • Paverati, R.; Truhlar, D. G. The quest for a universal density functional: The accuracy of density functionals across a braod spectrum of databases in chemistry and physics Philos. Trans. R. Soc., A 2013, 327, 20120476/1-51
    • (2013) Philos. Trans. R. Soc., A , vol.327
    • Paverati, R.1    Truhlar, D.G.2
  • 323
    • 27344452533 scopus 로고    scopus 로고
    • Exchange-Correlation Functional with Broad Accuracy for Metallic and Nonmetallic Compounds, Kinetics, and Noncovalent Interactions
    • Zhao, Y.; Schultz, N. E.; Truhlar, D. Exchange-Correlation Functional with Broad Accuracy for Metallic and Nonmetallic Compounds, Kinetics, and Noncovalent Interactions J. Chem. Phys. 2005, 123, 161103 10.1063/1.2126975
    • (2005) J. Chem. Phys. , vol.123 , pp. 161103
    • Zhao, Y.1    Schultz, N.E.2    Truhlar, D.3
  • 324
    • 33646464890 scopus 로고    scopus 로고
    • Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
    • Zhao, Y.; Schultz, N. E.; Truhlar, D. G. Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Theory Comput. 2006, 2, 364-382 10.1021/ct0502763
    • (2006) J. Chem. Theory Comput. , vol.2 , pp. 364-382
    • Zhao, Y.1    Schultz, N.E.2    Truhlar, D.G.3
  • 325
    • 33646461390 scopus 로고    scopus 로고
    • Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers
    • Zhao, Y.; Truhlar, D. G. Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers J. Phys. Chem. A 2006, 110, 5121 10.1021/jp060231d
    • (2006) J. Phys. Chem. A , vol.110 , pp. 5121
    • Zhao, Y.1    Truhlar, D.G.2
  • 326
    • 0001006790 scopus 로고    scopus 로고
    • Simulation of Delocalized Exchange by Local Density Functionals
    • Becke, A. D. Simulation of Delocalized Exchange by Local Density Functionals J. Chem. Phys. 2000, 112, 4020 10.1063/1.480951
    • (2000) J. Chem. Phys. , vol.112 , pp. 4020
    • Becke, A.D.1
  • 327
    • 4444384571 scopus 로고    scopus 로고
    • Development of density functionals for thermochemical kinetics
    • Boese, A. D.; Martin, J. M. L. Development of density functionals for thermochemical kinetics J. Chem. Phys. 2004, 121, 3405-3416 10.1063/1.1774975
    • (2004) J. Chem. Phys. , vol.121 , pp. 3405-3416
    • Boese, A.D.1    Martin, J.M.L.2
  • 328
    • 11144255959 scopus 로고    scopus 로고
    • Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing
    • Becke, A. D. Density-functional thermochemistry. IV. A new dynamical correlation functional and implications for exact-exchange mixing J. Chem. Phys. 1996, 104, 1040-1046 10.1063/1.470829
    • (1996) J. Chem. Phys. , vol.104 , pp. 1040-1046
    • Becke, A.D.1
  • 329
    • 33845328066 scopus 로고    scopus 로고
    • A New Local Density Functional for Main-Group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions
    • Zhao, Y.; Truhlar, D. G. A New Local Density Functional for Main-Group Thermochemistry, Transition Metal Bonding, Thermochemical Kinetics, and Noncovalent Interactions J. Chem. Phys. 2006, 125, 194101 10.1063/1.2370993
    • (2006) J. Chem. Phys. , vol.125 , pp. 194101
    • Zhao, Y.1    Truhlar, D.G.2
  • 330
    • 43049141516 scopus 로고    scopus 로고
    • The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals
    • Zhao, Y.; Truhlar, D. G. The M06 Suite of Density Functionals for Main Group Thermochemistry, Thermochemical Kinetics, Noncovalent Interactions, Excited States, and Transition Elements: Two New Functionals and Systematic Testing of Four M06-Class Functionals and 12 Other Functionals Theor. Chem. Acc. 2008, 120, 215 10.1007/s00214-007-0310-x
    • (2008) Theor. Chem. Acc. , vol.120 , pp. 215
    • Zhao, Y.1    Truhlar, D.G.2
  • 331
    • 33846053175 scopus 로고    scopus 로고
    • Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States
    • Zhao, Y.; Truhlar, D. G. Density Functional for Spectroscopy: no Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States J. Phys. Chem. A 2006, 110, 13126 10.1021/jp066479k
    • (2006) J. Phys. Chem. A , vol.110 , pp. 13126
    • Zhao, Y.1    Truhlar, D.G.2
  • 332
    • 0041920499 scopus 로고    scopus 로고
    • A Novel Form for the Exchange-Correlation Energy Functional
    • Van Voorhis, T.; Scuseria, G. E. A Novel Form for the Exchange-Correlation Energy Functional J. Chem. Phys. 1998, 109, 400 10.1063/1.476577
    • (1998) J. Chem. Phys. , vol.109 , pp. 400
    • Van Voorhis, T.1    Scuseria, G.E.2
  • 333
    • 58149236927 scopus 로고    scopus 로고
    • Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent In- teractions
    • Zhao, Y.; Truhlar, D. G. Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent In- teractions J. Chem. Theory Comput. 2008, 4, 1849 10.1021/ct800246v
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 1849
    • Zhao, Y.1    Truhlar, D.G.2
  • 334
    • 80455174368 scopus 로고    scopus 로고
    • Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
    • Peverati, R.; Truhlar, D. G. Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation J. Phys. Chem. Lett. 2011, 2, 2810 10.1021/jz201170d
    • (2011) J. Phys. Chem. Lett. , vol.2 , pp. 2810
    • Peverati, R.1    Truhlar, D.G.2
  • 335
    • 84855459955 scopus 로고    scopus 로고
    • M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
    • Peverati, R.; Truhlar, D. G. M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics J. Phys. Chem. Lett. 2012, 3, 117 10.1021/jz201525m
    • (2012) J. Phys. Chem. Lett. , vol.3 , pp. 117
    • Peverati, R.1    Truhlar, D.G.2
  • 336
    • 84866361092 scopus 로고    scopus 로고
    • An Improved and Broadly Accurate Local Approximation to the Exchange Correlation Density Functional: The MN12-L Functional for Electronic Structure Calculations in Chemistry and Physics
    • Peverati, R.; Truhlar, D. G. An Improved and Broadly Accurate Local Approximation to the Exchange Correlation Density Functional: The MN12-L Functional for Electronic Structure Calculations in Chemistry and Physics Phys. Chem. Chem. Phys. 2012, 14, 13171 10.1039/c2cp42025b
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 13171
    • Peverati, R.1    Truhlar, D.G.2
  • 337
    • 84863675503 scopus 로고    scopus 로고
    • Exchange Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending only on the Density and Its Gradient
    • Peverati, R.; Truhlar, D. G. Exchange Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient J. Chem. Theory Comput. 2012, 8, 2310 10.1021/ct3002656
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 2310
    • Peverati, R.1    Truhlar, D.G.2
  • 338
    • 84869455840 scopus 로고    scopus 로고
    • Screened-Exchange Density Functionals with Broad Accuracy for Chemistry and Solid-State Physics
    • Peverati, R.; Truhlar, D. G. Screened-Exchange Density Functionals with Broad Accuracy for Chemistry and Solid-State Physics Phys. Chem. Chem. Phys. 2012, 14, 16187 10.1039/c2cp42576a
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 16187
    • Peverati, R.1    Truhlar, D.G.2
  • 339
    • 4644265529 scopus 로고    scopus 로고
    • Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals
    • Hammer, B.; Hansen, L. B.; Nørskov, J. K. Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 7413-7421 10.1103/PhysRevB.59.7413
    • (1999) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.59 , pp. 7413-7421
    • Hammer, B.1    Hansen, L.B.2    Nørskov, J.K.3
  • 340
    • 77950125926 scopus 로고    scopus 로고
    • A General Database for Main Group Thermochemistry, Ki- netics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals
    • Goerigk, L.; Grimme, S. A General Database for Main Group Thermochemistry, Ki- netics, and Noncovalent Interactions-Assessment of Common and Reparameterized (meta-)GGA Density Functionals J. Chem. Theory Comput. 2010, 6, 107-126 10.1021/ct900489g
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 107-126
    • Goerigk, L.1    Grimme, S.2
  • 341
    • 38049123534 scopus 로고    scopus 로고
    • Orbital-dependent density functionals: Theory and applications
    • Kümmel, S.; Kronik, L. Orbital-dependent density functionals: Theory and applications Rev. Mod. Phys. 2008, 80, 3-60 10.1103/RevModPhys.80.3
    • (2008) Rev. Mod. Phys. , vol.80 , pp. 3-60
    • Kümmel, S.1    Kronik, L.2
  • 342
    • 0242426432 scopus 로고    scopus 로고
    • The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density
    • Arbuznikov, A. V.; Kaupp, M. The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density Chem. Phys. Lett. 2003, 381, 495-504 10.1016/j.cplett.2003.10.009
    • (2003) Chem. Phys. Lett. , vol.381 , pp. 495-504
    • Arbuznikov, A.V.1    Kaupp, M.2
  • 343
    • 84885405723 scopus 로고    scopus 로고
    • Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies
    • Mardirossian, N.; Head-Gordon, M. Characterizing and Understanding the Remarkably Slow Basis Set Convergence of Several Minnesota Density Functionals for Intermolecular Interaction Energies J. Chem. Theory Comput. 2013, 9, 4453-4461 10.1021/ct400660j
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 4453-4461
    • Mardirossian, N.1    Head-Gordon, M.2
  • 344
    • 72449189196 scopus 로고    scopus 로고
    • Dispersion Interactions in Density-Functional Theory
    • Johnson, E. R.; Mackie, I. D.; DiLabio, G. A. Dispersion Interactions in Density-Functional Theory J. Phys. Org. Chem. 2009, 22, 1127 10.1002/poc.1606
    • (2009) J. Phys. Org. Chem. , vol.22 , pp. 1127
    • Johnson, E.R.1    Mackie, I.D.2    DiLabio, G.A.3
  • 345
    • 84942909684 scopus 로고    scopus 로고
    • Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions
    • Goerigk, L. Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions J. Phys. Chem. Lett. 2015, 6, 3891-3896 10.1021/acs.jpclett.5b01591
    • (2015) J. Phys. Chem. Lett. , vol.6 , pp. 3891-3896
    • Goerigk, L.1
  • 346
    • 84937839508 scopus 로고    scopus 로고
    • Strongly Constrained and Appropriately Normed Semilocal Density Functional
    • Sun, J.; Ruzsinszky, A.; Perdew, J. P. Strongly Constrained and Appropriately Normed Semilocal Density Functional Phys. Rev. Lett. 2015, 115, 036402 10.1103/PhysRevLett.115.036402
    • (2015) Phys. Rev. Lett. , vol.115 , pp. 036402
    • Sun, J.1    Ruzsinszky, A.2    Perdew, J.P.3
  • 347
    • 84859911641 scopus 로고    scopus 로고
    • Comment on: "on the accuracy of DFT methods in reproducing ligand substitution energies for transition metal complexes in solution: The role of dispersive interactions" by H. Jacobsen and L. Cavallo
    • Grimme, S. Comment on: "On the accuracy of DFT methods in reproducing ligand substitution energies for transition metal complexes in solution: the role of dispersive interactions" by H. Jacobsen and L. Cavallo ChemPhysChem 2012, 13, 1407-1409 10.1002/cphc.201200094
    • (2012) ChemPhysChem , vol.13 , pp. 1407-1409
    • Grimme, S.1
  • 348
    • 84870865284 scopus 로고    scopus 로고
    • Why the Standard B3LYP/6-31G∗ Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem
    • Kruse, H.; Goerigk, L.; Grimme, S. Why the Standard B3LYP/6-31G∗ Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem J. Org. Chem. 2012, 77, 10824-10834 10.1021/jo302156p
    • (2012) J. Org. Chem. , vol.77 , pp. 10824-10834
    • Kruse, H.1    Goerigk, L.2    Grimme, S.3
  • 349
    • 84938793950 scopus 로고    scopus 로고
    • Consistent structures and interactions by density functional theory with small atomic orbital basis sets
    • Grimme, S.; Brandenburg, J. G.; Bannwarth, C.; Hansen, A. Consistent structures and interactions by density functional theory with small atomic orbital basis sets J. Chem. Phys. 2015, 143, 054107 10.1063/1.4927476
    • (2015) J. Chem. Phys. , vol.143 , pp. 054107
    • Grimme, S.1    Brandenburg, J.G.2    Bannwarth, C.3    Hansen, A.4
  • 350
    • 84964329184 scopus 로고    scopus 로고
    • Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources
    • Sure, R.; Brandenburg, J. G.; Grimme, S. Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources ChemistryOpen 2015, 10.1002/open.201500192
    • (2015) ChemistryOpen
    • Sure, R.1    Brandenburg, J.G.2    Grimme, S.3
  • 351
    • 25144457993 scopus 로고    scopus 로고
    • A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer
    • Sato, T.; Tsuneda, T.; Hirao, K. A density-functional study on π-aromatic interaction: Benzene dimer and naphthalene dimer J. Chem. Phys. 2005, 123, 104307 10.1063/1.2011396
    • (2005) J. Chem. Phys. , vol.123 , pp. 104307
    • Sato, T.1    Tsuneda, T.2    Hirao, K.3
  • 352
    • 40149109196 scopus 로고    scopus 로고
    • Systematic optimization of long-range corrected hybrid density functionals
    • Chai, J.-D.; Head-Gordon, M. Systematic optimization of long-range corrected hybrid density functionals J. Chem. Phys. 2008, 128, 084106 10.1063/1.2834918
    • (2008) J. Chem. Phys. , vol.128 , pp. 084106
    • Chai, J.-D.1    Head-Gordon, M.2
  • 353
    • 84865097219 scopus 로고    scopus 로고
    • Density-Functional Errors in Alkanes: A Real-Space Perspective
    • Johnson, E. R.; Contreras-García, J.; Yang, W. Density-Functional Errors in Alkanes: A Real-Space Perspective J. Chem. Theory Comput. 2012, 8, 2676-2681 10.1021/ct300412g
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 2676-2681
    • Johnson, E.R.1    Contreras-García, J.2    Yang, W.3
  • 354
    • 84872124296 scopus 로고    scopus 로고
    • Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections
    • Lin, Y.-S.; Li, G.-D.; Mao, S.-P.; Chai, J.-D. Long-Range Corrected Hybrid Density Functionals with Improved Dispersion Corrections J. Chem. Theory Comput. 2013, 9, 263-272 10.1021/ct300715s
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 263-272
    • Lin, Y.-S.1    Li, G.-D.2    Mao, S.-P.3    Chai, J.-D.4
  • 355
    • 84899887319 scopus 로고    scopus 로고
    • ωb97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
    • Mardirossian, N.; Head-Gordon, M. ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy Phys. Chem. Chem. Phys. 2014, 16, 9904-9924 10.1039/c3cp54374a
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 9904-9924
    • Mardirossian, N.1    Head-Gordon, M.2
  • 356
    • 84902546128 scopus 로고    scopus 로고
    • Long-range correction for density functional theory
    • Tsuneda, T.; Hirao, K. Long-range correction for density functional theory WIREs Comput. Mol. Sci. 2014, 4, 375-390 10.1002/wcms.1178
    • (2014) WIREs Comput. Mol. Sci. , vol.4 , pp. 375-390
    • Tsuneda, T.1    Hirao, K.2
  • 357
    • 84902551481 scopus 로고    scopus 로고
    • Subsystem density-functional theory
    • Jacob, C. R.; Neugebauer, J. Subsystem density-functional theory WIREs Comput. Mol. Sci. 2014, 4, 325-362 10.1002/wcms.1175
    • (2014) WIREs Comput. Mol. Sci. , vol.4 , pp. 325-362
    • Jacob, C.R.1    Neugebauer, J.2
  • 358
    • 0041946098 scopus 로고    scopus 로고
    • Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes
    • Wesoowski, T. A.; Ellinger, Y.; Weber, J. Density functional theory with an approximate kinetic energy functional applied to study structure and stability of weak van der Waals complexes J. Chem. Phys. 1998, 108, 6078-6083 10.1063/1.476018
    • (1998) J. Chem. Phys. , vol.108 , pp. 6078-6083
    • Wesoowski, T.A.1    Ellinger, Y.2    Weber, J.3
  • 359
    • 0037091211 scopus 로고    scopus 로고
    • Intermolecular interaction energies from the total energy bifunctional: A case study of carbazole complexes
    • Wesoowski, T. A.; Morgantini, P.-Y.; Weber, J. Intermolecular interaction energies from the total energy bifunctional: A case study of carbazole complexes J. Chem. Phys. 2002, 116, 6411-6421 10.1063/1.1462613
    • (2002) J. Chem. Phys. , vol.116 , pp. 6411-6421
    • Wesoowski, T.A.1    Morgantini, P.-Y.2    Weber, J.3
  • 361
    • 84962352796 scopus 로고    scopus 로고
    • The COSMO and COSMO-RS solvation models
    • Klamt, A. The COSMO and COSMO-RS solvation models WIREs Comput. Mol. Sci. 2011, 1, 699-709 10.1002/wcms.56
    • (2011) WIREs Comput. Mol. Sci. , vol.1 , pp. 699-709
    • Klamt, A.1
  • 362
    • 84977266737 scopus 로고
    • Die Berechnung optischer und elektrostatischer Gitterpotentiale
    • Ewald, P. P. Die Berechnung optischer und elektrostatischer Gitterpotentiale Ann. Phys. 1921, 369, 253-287 10.1002/andp.19213690304
    • (1921) Ann. Phys. , vol.369 , pp. 253-287
    • Ewald, P.P.1
  • 363
    • 33846823909 scopus 로고
    • Particle mesh Ewald: An N log(N) method for Ewald sums in large systems
    • Darden, T.; York, D.; Pedersen, L. Particle mesh Ewald: An N log(N) method for Ewald sums in large systems J. Chem. Phys. 1993, 98, 10089-10092 10.1063/1.464397
    • (1993) J. Chem. Phys. , vol.98 , pp. 10089-10092
    • Darden, T.1    York, D.2    Pedersen, L.3
  • 364
    • 36449007976 scopus 로고
    • The effect of long-range electrostatic interactions in simulations of macromolecular crystals: A comparison of the Ewald and truncated list methods
    • York, D. M.; Darden, T. A.; Pedersen, L. G. The effect of long-range electrostatic interactions in simulations of macromolecular crystals: A comparison of the Ewald and truncated list methods J. Chem. Phys. 1993, 99, 8345-8348 10.1063/1.465608
    • (1993) J. Chem. Phys. , vol.99 , pp. 8345-8348
    • York, D.M.1    Darden, T.A.2    Pedersen, L.G.3
  • 368
    • 0001674952 scopus 로고
    • Precise density-functional method for periodic structures
    • te Velde, G.; Baerends, E. J. Precise density-functional method for periodic structures Phys. Rev. B: Condens. Matter Mater. Phys. 1991, 44, 7888-7903 10.1103/PhysRevB.44.7888
    • (1991) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.44 , pp. 7888-7903
    • Te Velde, G.1    Baerends, E.J.2
  • 370
    • 0000620023 scopus 로고    scopus 로고
    • A hybrid Gaussian and plane wave density functional scheme
    • Lippert, G.; Hutter, J.; Parrinello, M. A hybrid Gaussian and plane wave density functional scheme Mol. Phys. 1997, 92, 477-488 10.1080/002689797170220
    • (1997) Mol. Phys. , vol.92 , pp. 477-488
    • Lippert, G.1    Hutter, J.2    Parrinello, M.3
  • 371
    • 84893773262 scopus 로고    scopus 로고
    • Semiempirical quantum-chemical methods
    • Thiel, W. Semiempirical quantum-chemical methods WIREs Comput. Mol. Sci. 2014, 4, 145-157 10.1002/wcms.1161
    • (2014) WIREs Comput. Mol. Sci. , vol.4 , pp. 145-157
    • Thiel, W.1
  • 372
    • 84894244846 scopus 로고    scopus 로고
    • Density functional tight binding
    • Elstner, M.; Seifert, G. Density functional tight binding Philos. Trans. R. Soc., A 2014, 372, 20120483 10.1098/rsta.2012.0483
    • (2014) Philos. Trans. R. Soc., A , vol.372 , pp. 20120483
    • Elstner, M.1    Seifert, G.2
  • 373
    • 84940571544 scopus 로고    scopus 로고
    • Enhanced semiempirical QM methods for biomolecular interactions
    • Yilmazer, N. D.; Korth, M. Enhanced semiempirical QM methods for biomolecular interactions Comput. Struct. Biotechnol. J. 2015, 13, 169-175 10.1016/j.csbj.2015.02.004
    • (2015) Comput. Struct. Biotechnol. J. , vol.13 , pp. 169-175
    • Yilmazer, N.D.1    Korth, M.2
  • 374
    • 77950139248 scopus 로고    scopus 로고
    • A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods
    • Korth, M.; Pitoňák, M.; Řezáč, J.; Hobza, P. A Transferable H-Bonding Correction for Semiempirical Quantum-Chemical Methods J. Chem. Theory Comput. 2010, 6, 344-352 10.1021/ct900541n
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 344-352
    • Korth, M.1    Pitoňák, M.2    Řezáč, J.3    Hobza, P.4
  • 375
    • 78651286289 scopus 로고    scopus 로고
    • Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields
    • Korth, M. Third-Generation Hydrogen-Bonding Corrections for Semiempirical QM Methods and Force Fields J. Chem. Theory Comput. 2010, 6, 3808-3816 10.1021/ct100408b
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 3808-3816
    • Korth, M.1
  • 376
    • 84872292201 scopus 로고    scopus 로고
    • Optimization of parameters for semiempirical methods VI: More modifications to the NDDO approximations and re-optimization of parameters
    • Stewart, J. Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters J. Mol. Model. 2013, 19, 1-32 10.1007/s00894-012-1667-x
    • (2013) J. Mol. Model. , vol.19 , pp. 1-32
    • Stewart, J.1
  • 377
    • 84855668199 scopus 로고    scopus 로고
    • Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Chemical Methods
    • Řezáč, J.; Hobza, P. Advanced Corrections of Hydrogen Bonding and Dispersion for Semiempirical Quantum Chemical Methods J. Chem. Theory Comput. 2012, 8, 141-151 10.1021/ct200751e
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 141-151
    • Řezáč, J.1    Hobza, P.2
  • 378
    • 84874528678 scopus 로고    scopus 로고
    • Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
    • Bučko, T.; Lebégue, S.; Hafner, J.; ángyán, J. G. Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 064110 10.1103/PhysRevB.87.064110
    • (2013) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.87 , pp. 064110
    • Bučko, T.1    Lebégue, S.2    Hafner, J.3    Ángyán, J.G.4
  • 379
    • 84898430298 scopus 로고    scopus 로고
    • DFT-D3 Study of Some Molecular Crystals
    • Moellmann, J.; Grimme, S. DFT-D3 Study of Some Molecular Crystals J. Phys. Chem. C 2014, 118, 7615-7621 10.1021/jp501237c
    • (2014) J. Phys. Chem. C , vol.118 , pp. 7615-7621
    • Moellmann, J.1    Grimme, S.2
  • 380
    • 41949121296 scopus 로고    scopus 로고
    • Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
    • Mori-Sánchez, P.; Cohen, A. J.; Yang, W. Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction Phys. Rev. Lett. 2008, 100, 146401 10.1103/PhysRevLett.100.146401
    • (2008) Phys. Rev. Lett. , vol.100 , pp. 146401
    • Mori-Sánchez, P.1    Cohen, A.J.2    Yang, W.3
  • 381
    • 84876408960 scopus 로고    scopus 로고
    • On the Performance of the Semiempirical Quantum Mechanical PM6 and PM7 methods for Noncovalent Interactions
    • Hostaš, J.; Řezáč, J.; Hobza, P. On the Performance of the Semiempirical Quantum Mechanical PM6 and PM7 methods for Noncovalent Interactions Chem. Phys. Lett. 2013, 568-569, 161-166 10.1016/j.cplett.2013.02.069
    • (2013) Chem. Phys. Lett. , vol.568-569 , pp. 161-166
    • Hostaš, J.1    Řezáč, J.2    Hobza, P.3
  • 382
    • 84916880716 scopus 로고    scopus 로고
    • Double-hybrid density functionals
    • Goerigk, L.; Grimme, S. Double-hybrid density functionals WIREs Comput. Mol. Sci. 2014, 4, 576-600 10.1002/wcms.1193
    • (2014) WIREs Comput. Mol. Sci. , vol.4 , pp. 576-600
    • Goerigk, L.1    Grimme, S.2
  • 383
    • 84897528457 scopus 로고    scopus 로고
    • Communication: Resolving the Three-Body Contribution to the Lattice Energy of Crystalline Benzene: Benchmark Results from Coupled-Cluster Theory
    • Kennedy, M. R.; McDonald, A. R.; DePrince, A. E.; Marshall, M. S.; Podeszwa, R.; Sherrill, C. D. Communication: Resolving the Three-Body Contribution to the Lattice Energy of Crystalline Benzene: Benchmark Results from Coupled-Cluster Theory J. Chem. Phys. 2014, 140, 121104 10.1063/1.4869686
    • (2014) J. Chem. Phys. , vol.140 , pp. 121104
    • Kennedy, M.R.1    McDonald, A.R.2    DePrince, A.E.3    Marshall, M.S.4    Podeszwa, R.5    Sherrill, C.D.6
  • 384
    • 84903362355 scopus 로고    scopus 로고
    • Energy Benchmarks for Water Clusters and Ice Structures from an Embedded Many-Body Expansion
    • Gillan, M. J.; Alfé, D.; Bygrave, P. J.; Taylor, C. R.; Manby, F. R. Energy Benchmarks for Water Clusters and Ice Structures from an Embedded Many-Body Expansion J. Chem. Phys. 2013, 139, 114101 10.1063/1.4820906
    • (2013) J. Chem. Phys. , vol.139 , pp. 114101
    • Gillan, M.J.1    Alfé, D.2    Bygrave, P.J.3    Taylor, C.R.4    Manby, F.R.5
  • 386
    • 84898451066 scopus 로고    scopus 로고
    • -7 Dispersion Interaction in the General Effective Fragment Potential Method
    • -7 Dispersion Interaction in the General Effective Fragment Potential Method J. Chem. Theory Comput. 2014, 10, 1576-1587 10.1021/ct500017n
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 1576-1587
    • Xu, P.1    Zahariev, F.2    Gordon, M.S.3
  • 387
    • 84957096918 scopus 로고    scopus 로고
    • 7 Dispersion Interaction in the Effective Fragment Potential Method
    • 7 Dispersion Interaction in the Effective Fragment Potential Method J. Phys. Chem. A 2016, 120, 639-647 10.1021/acs.jpca.5b11042
    • (2016) J. Phys. Chem. A , vol.120 , pp. 639-647
    • Guidez, E.B.1    Xu, P.2    Gordon, M.S.3
  • 388
    • 33746307900 scopus 로고    scopus 로고
    • Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn-Sham Density Functional Theory
    • Grimme, S. Seemingly Simple Stereoelectronic Effects in Alkane Isomers and the Implications for Kohn-Sham Density Functional Theory Angew. Chem., Int. Ed. 2006, 45, 4460-4464 10.1002/anie.200600448
    • (2006) Angew. Chem., Int. Ed. , vol.45 , pp. 4460-4464
    • Grimme, S.1
  • 389
    • 33748588933 scopus 로고    scopus 로고
    • Many Density Functional Theory Approaches Fail to Give Reliable Large Hydrocarbon Isomer Energy Differences
    • Schreiner, P. R.; Fokin, A. A.; Pascal, R. A.; de Meijere, A. Many Density Functional Theory Approaches Fail To Give Reliable Large Hydrocarbon Isomer Energy Differences Org. Lett. 2006, 8, 3635-3638 10.1021/ol0610486
    • (2006) Org. Lett. , vol.8 , pp. 3635-3638
    • Schreiner, P.R.1    Fokin, A.A.2    Pascal, R.A.3    De Meijere, A.4
  • 390
    • 34447279649 scopus 로고    scopus 로고
    • Relative Energy Computations with Approximate Density Functional Theory-A Caveat!
    • Schreiner, P. R. Relative Energy Computations with Approximate Density Functional Theory-A Caveat! Angew. Chem., Int. Ed. 2007, 46, 4217-4219 10.1002/anie.200700386
    • (2007) Angew. Chem., Int. Ed. , vol.46 , pp. 4217-4219
    • Schreiner, P.R.1
  • 391
    • 77957833624 scopus 로고    scopus 로고
    • N-Alkane Isodesmic Reaction Energy Errors in Density Functional Theory Are Due to Electron Correlation Effects
    • Grimme, S. n-Alkane Isodesmic Reaction Energy Errors in Density Functional Theory Are Due to Electron Correlation Effects Org. Lett. 2010, 12, 4670-4673 10.1021/ol1016417
    • (2010) Org. Lett. , vol.12 , pp. 4670-4673
    • Grimme, S.1
  • 392
    • 84944239723 scopus 로고    scopus 로고
    • Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit
    • Kruse, H.; Mladek, A.; Gkionis, K.; Hansen, A.; Grimme, S.; Sponer, J. Quantum Chemical Benchmark Study on 46 RNA Backbone Families Using a Dinucleotide Unit J. Chem. Theory Comput. 2015, 11, 4972-4991 10.1021/acs.jctc.5b00515
    • (2015) J. Chem. Theory Comput. , vol.11 , pp. 4972-4991
    • Kruse, H.1    Mladek, A.2    Gkionis, K.3    Hansen, A.4    Grimme, S.5    Sponer, J.6
  • 393
    • 85027933850 scopus 로고    scopus 로고
    • The Association of Two "frustrated" Lewis Pairs by State-of-the-Art Quantum Chemical Methods
    • Bannwarth, C.; Hansen, A.; Grimme, S. The Association of Two "Frustrated" Lewis Pairs by State-of-the-Art Quantum Chemical Methods Isr. J. Chem. 2015, 55, 235-242 10.1002/ijch.201400138
    • (2015) Isr. J. Chem. , vol.55 , pp. 235-242
    • Bannwarth, C.1    Hansen, A.2    Grimme, S.3
  • 394
    • 76649136643 scopus 로고    scopus 로고
    • The mechanism of dihydrogen activation by frustrated Lewis pairs revisited
    • Grimme, S.; Kruse, H.; Goerigk, L.; Erker, G. The mechanism of dihydrogen activation by frustrated Lewis pairs revisited Angew. Chem., Int. Ed. 2010, 49, 1402-1405 10.1002/anie.200905484
    • (2010) Angew. Chem., Int. Ed. , vol.49 , pp. 1402-1405
    • Grimme, S.1    Kruse, H.2    Goerigk, L.3    Erker, G.4
  • 395
    • 0942268401 scopus 로고    scopus 로고
    • Gaussian basis sets of quadruple zeta quality for atoms H to Kr
    • Weigend, F.; Furche, F.; Ahlrichs, R. Gaussian basis sets of quadruple zeta quality for atoms H to Kr J. Chem. Phys. 2003, 119, 12753-12762 10.1063/1.1627293
    • (2003) J. Chem. Phys. , vol.119 , pp. 12753-12762
    • Weigend, F.1    Furche, F.2    Ahlrichs, R.3
  • 396
    • 26244461462 scopus 로고    scopus 로고
    • Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
    • Weigend, F.; Ahlrichs, R. Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Phys. Chem. Chem. Phys. 2005, 7, 3297-3305 10.1039/b508541a
    • (2005) Phys. Chem. Chem. Phys. , vol.7 , pp. 3297-3305
    • Weigend, F.1    Ahlrichs, R.2
  • 397
    • 77951104785 scopus 로고    scopus 로고
    • Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models
    • Jiang, J.; Wu, Y.; Wang, Z.-X.; Wu, C. Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models J. Chem. Theory Comput. 2010, 6, 1199-1209 10.1021/ct100008q
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 1199-1209
    • Jiang, J.1    Wu, Y.2    Wang, Z.-X.3    Wu, C.4
  • 398
    • 84875170778 scopus 로고    scopus 로고
    • Accurate quantum chemical energies for tetrapeptide conformations: Why MP2 data with an insufficient basis set should be handled with caution
    • Goerigk, L.; Karton, A.; Martin, J. M. L.; Radom, L. Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution Phys. Chem. Chem. Phys. 2013, 15, 7028-7031 10.1039/c3cp00057e
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 7028-7031
    • Goerigk, L.1    Karton, A.2    Martin, J.M.L.3    Radom, L.4
  • 399
    • 84896788854 scopus 로고    scopus 로고
    • Predicting Crystal Structures of Organic Compounds
    • Price, S. L. Predicting Crystal Structures of Organic Compounds Chem. Soc. Rev. 2014, 43, 2098-2111 10.1039/C3CS60279F
    • (2014) Chem. Soc. Rev. , vol.43 , pp. 2098-2111
    • Price, S.L.1
  • 400
    • 42449113770 scopus 로고    scopus 로고
    • A major advance in crystal structure prediction
    • Neumann, M. A.; Leusen, F. J. J.; Kendrick, J. A major advance in crystal structure prediction Angew. Chem., Int. Ed. 2008, 47, 2427-2430 10.1002/anie.200704247
    • (2008) Angew. Chem., Int. Ed. , vol.47 , pp. 2427-2430
    • Neumann, M.A.1    Leusen, F.J.J.2    Kendrick, J.3
  • 401
    • 84902075519 scopus 로고    scopus 로고
    • General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules
    • Pantelides, C. C.; Adjiman, C. S.; Kazantsev, A. V. General Computational Algorithms for Ab Initio Crystal Structure Prediction for Organic Molecules Top. Curr. Chem. 2014, 345, 25-58 10.1007/128-2013-497
    • (2014) Top. Curr. Chem. , vol.345 , pp. 25-58
    • Pantelides, C.C.1    Adjiman, C.S.2    Kazantsev, A.V.3
  • 402
    • 0000131992 scopus 로고
    • Polymorphism in Benzene, Naphthalene, and Anthracene at High Pressure
    • Block, S.; Weir, C. E.; Piermarini, G. J. Polymorphism in Benzene, Naphthalene, and Anthracene at High Pressure Science 1970, 169, 586-587 10.1126/science.169.3945.586
    • (1970) Science , vol.169 , pp. 586-587
    • Block, S.1    Weir, C.E.2    Piermarini, G.J.3
  • 404
    • 33748528519 scopus 로고    scopus 로고
    • Quantum Mechanical Calculations for Benzene Dimer Energies: Present Problems and Future Challenges
    • Schweizer, W. B.; Dunitz, J. D. Quantum Mechanical Calculations for Benzene Dimer Energies: Present Problems and Future Challenges J. Chem. Theory Comput. 2006, 2, 288-291 10.1021/ct0502357
    • (2006) J. Chem. Theory Comput. , vol.2 , pp. 288-291
    • Schweizer, W.B.1    Dunitz, J.D.2
  • 405
    • 51749101635 scopus 로고    scopus 로고
    • First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal
    • Ringer, A.; Sherrill, C. First Principles Computation of Lattice Energies of Organic Solids: The Benzene Crystal Chem.-Eur. J. 2008, 14, 2542-2547 10.1002/chem.200701622
    • (2008) Chem. - Eur. J. , vol.14 , pp. 2542-2547
    • Ringer, A.1    Sherrill, C.2
  • 406
    • 41549099555 scopus 로고    scopus 로고
    • Ab initio investigation of intermolecular interactions in solid benzene
    • Bludský, O.; Rubeš, M.; Soldán, P. Ab initio investigation of intermolecular interactions in solid benzene Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 092103 10.1103/PhysRevB.77.092103
    • (2008) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.77 , pp. 092103
    • Bludský, O.1    Rubeš, M.2    Soldán, P.3
  • 407
    • 80755155886 scopus 로고    scopus 로고
    • Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization
    • Wen, S.; Beran, G. J. O. Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization J. Chem. Theory Comput. 2011, 7, 3733-3742 10.1021/ct200541h
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 3733-3742
    • Wen, S.1    Beran, G.J.O.2
  • 408
    • 51749104769 scopus 로고    scopus 로고
    • Predicting Structure of Molecular Crystals from First Principles
    • Podeszwa, R.; Rice, B. M.; Szalewicz, K. Predicting Structure of Molecular Crystals from First Principles Phys. Rev. Lett. 2008, 101, 115503 10.1103/PhysRevLett.101.115503
    • (2008) Phys. Rev. Lett. , vol.101 , pp. 115503
    • Podeszwa, R.1    Rice, B.M.2    Szalewicz, K.3
  • 409
    • 84905688119 scopus 로고    scopus 로고
    • Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals
    • Carter, D. J.; Rohl, A. L. Benchmarking Calculated Lattice Parameters and Energies of Molecular Crystals Using van der Waals Density Functionals J. Chem. Theory Comput. 2014, 10, 3423-3437 10.1021/ct500335b
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 3423-3437
    • Carter, D.J.1    Rohl, A.L.2
  • 410
    • 78650338790 scopus 로고    scopus 로고
    • Predicting Organic Crystal Lattice Energies with Chemical Accuracy
    • Beran, G. J. O.; Nanda, K. Predicting Organic Crystal Lattice Energies with Chemical Accuracy J. Phys. Chem. Lett. 2010, 1, 3480-3487 10.1021/jz101383z
    • (2010) J. Phys. Chem. Lett. , vol.1 , pp. 3480-3487
    • Beran, G.J.O.1    Nanda, K.2
  • 411
    • 84884948006 scopus 로고    scopus 로고
    • Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations
    • Brandenburg, J. G.; Alessio, M.; Civalleri, B.; Peintinger, M. F.; Bredow, T.; Grimme, S. Geometrical Correction for the Inter- and Intramolecular Basis Set Superposition Error in Periodic Density Functional Theory Calculations J. Phys. Chem. A 2013, 117, 9282-9292 10.1021/jp406658y
    • (2013) J. Phys. Chem. A , vol.117 , pp. 9282-9292
    • Brandenburg, J.G.1    Alessio, M.2    Civalleri, B.3    Peintinger, M.F.4    Bredow, T.5    Grimme, S.6
  • 412
    • 4644345604 scopus 로고    scopus 로고
    • The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals
    • Raabe, G. The Use of Quantum-Chemical Semiempirical Methods to Calculate the Lattice Energies of Organic Molecular Crystals Z. Naturforsch., A: Phys. Sci. 2004, 59, 609-614 10.1515/zna-2004-0911
    • (2004) Z. Naturforsch., A: Phys. Sci. , vol.59 , pp. 609-614
    • Raabe, G.1
  • 414
    • 0011236321 scopus 로고    scopus 로고
    • From ultrasoft pseudopotentials to the projector augmented-wave method
    • Kresse, G.; Joubert, J. From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758 10.1103/PhysRevB.59.1758
    • (1999) Phys. Rev. B: Condens. Matter Mater. Phys. , vol.59 , pp. 1758
    • Kresse, G.1    Joubert, J.2
  • 415
    • 84961290357 scopus 로고    scopus 로고
    • Benchmarking DFT and Semiempirical Methods on Structures and Lattice Energies for Ten Ice Polymorphs
    • Brandenburg, J. G.; Maas, T.; Grimme, S. Benchmarking DFT and Semiempirical Methods on Structures and Lattice Energies for Ten Ice Polymorphs J. Chem. Phys. 2015, 142, 124104 10.1063/1.4916070
    • (2015) J. Chem. Phys. , vol.142 , pp. 124104
    • Brandenburg, J.G.1    Maas, T.2    Grimme, S.3
  • 416
    • 84905922124 scopus 로고    scopus 로고
    • Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mol accuracy
    • Yang, J.; Hu, W.; Usvyat, D.; Matthews, D.; Schütz, M.; Chan, G. K.-L. Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mol accuracy Science 2014, 345, 640-643 10.1126/science.1254419
    • (2014) Science , vol.345 , pp. 640-643
    • Yang, J.1    Hu, W.2    Usvyat, D.3    Matthews, D.4    Schütz, M.5    Chan, G.K.-L.6
  • 417
    • 84909607948 scopus 로고    scopus 로고
    • Assessing the Performances of Dispersion-Corrected Density Functional Methods for Predicting the Crystallographic Properties of High Nitrogen Energetic Salts
    • Sorescu, D. C.; Byrd, E. F. C.; Rice, B. M.; Jordan, K. D. Assessing the Performances of Dispersion-Corrected Density Functional Methods for Predicting the Crystallographic Properties of High Nitrogen Energetic Salts J. Chem. Theory Comput. 2014, 10, 4982-4994 10.1021/ct5005615
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 4982-4994
    • Sorescu, D.C.1    Byrd, E.F.C.2    Rice, B.M.3    Jordan, K.D.4
  • 418
    • 84957067321 scopus 로고    scopus 로고
    • Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: The case of urea
    • Erba, A.; Maul, J.; Civalleri, B. Thermal properties of molecular crystals through dispersion-corrected quasi-harmonic ab initio calculations: the case of urea Chem. Commun. 2016, 52, 1820-1823 10.1039/C5CC08982D
    • (2016) Chem. Commun. , vol.52 , pp. 1820-1823
    • Erba, A.1    Maul, J.2    Civalleri, B.3
  • 419
    • 84951162279 scopus 로고    scopus 로고
    • Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy
    • Heit, Y. N.; Nanda, K. D.; Beran, G. J. O. Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy Chem. Sci. 2016, 7, 246-255 10.1039/C5SC03014E
    • (2016) Chem. Sci. , vol.7 , pp. 246-255
    • Heit, Y.N.1    Nanda, K.D.2    Beran, G.J.O.3
  • 420
    • 84927737324 scopus 로고    scopus 로고
    • Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches
    • Witte, J.; Goldey, M.; Neaton, J. B.; Head-Gordon, M. Beyond Energies: Geometries of Nonbonded Molecular Complexes as Metrics for Assessing Electronic Structure Approaches J. Chem. Theory Comput. 2015, 11, 1481-1492 10.1021/ct501050s
    • (2015) J. Chem. Theory Comput. , vol.11 , pp. 1481-1492
    • Witte, J.1    Goldey, M.2    Neaton, J.B.3    Head-Gordon, M.4
  • 421
    • 84892595166 scopus 로고    scopus 로고
    • Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation
    • Burow, A. M.; Bates, J. E.; Furche, F.; Eshuis, H. Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation J. Chem. Theory Comput. 2014, 10, 180-194 10.1021/ct4008553
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 180-194
    • Burow, A.M.1    Bates, J.E.2    Furche, F.3    Eshuis, H.4
  • 422
    • 77951119829 scopus 로고    scopus 로고
    • Basis set consistent revision of the S22 test set of noncovalent interaction energies
    • Takatani, T.; Hohenstein, E. G.; Malagoli, M.; Marshall, M. S.; Sherrill, C. D. Basis set consistent revision of the S22 test set of noncovalent interaction energies J. Chem. Phys. 2010, 132, 144104 10.1063/1.3378024
    • (2010) J. Chem. Phys. , vol.132 , pp. 144104
    • Takatani, T.1    Hohenstein, E.G.2    Malagoli, M.3    Marshall, M.S.4    Sherrill, C.D.5
  • 423
    • 81855213189 scopus 로고    scopus 로고
    • Basis set convergence of the coupled-cluster correction, δ MP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
    • Marshall, M. S.; Burns, L. A.; Sherrill, C. D. Basis set convergence of the coupled-cluster correction, δ MP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases J. Chem. Phys. 2011, 135, 194102 10.1063/1.3659142
    • (2011) J. Chem. Phys. , vol.135 , pp. 194102
    • Marshall, M.S.1    Burns, L.A.2    Sherrill, C.D.3
  • 424
    • 84907056983 scopus 로고    scopus 로고
    • Intermolecular symmetry-adapted perturbation theory study of large organic complexes
    • Heßelmann, A.; Korona, T. Intermolecular symmetry-adapted perturbation theory study of large organic complexes J. Chem. Phys. 2014, 141, 094107 10.1063/1.4893990
    • (2014) J. Chem. Phys. , vol.141 , pp. 094107
    • Heßelmann, A.1    Korona, T.2
  • 425
    • 0001199509 scopus 로고
    • Enthalpies of sublimation of transition metal complexes
    • Burkinshaw, P. M.; Mortimer, C. T. Enthalpies of sublimation of transition metal complexes J. Chem. Soc., Dalton Trans. 1984, 75-77 10.1039/dt9840000075
    • (1984) J. Chem. Soc., Dalton Trans. , pp. 75-77
    • Burkinshaw, P.M.1    Mortimer, C.T.2
  • 426
    • 84896308676 scopus 로고    scopus 로고
    • How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?
    • Goerigk, L. How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry? J. Chem. Theory Comput. 2014, 10, 968-980 10.1021/ct500026v
    • (2014) J. Chem. Theory Comput. , vol.10 , pp. 968-980
    • Goerigk, L.1
  • 427
    • 34250734417 scopus 로고    scopus 로고
    • Is Spin-Component Scaled Second-Order Møller-Plesset Perturbation Theory an Appropriate Method for the Study of Noncovalent Interactions in Molecules?
    • Antony, J.; Grimme, S. Is Spin-Component Scaled Second-Order Møller-Plesset Perturbation Theory an Appropriate Method for the Study of Noncovalent Interactions in Molecules? J. Phys. Chem. A 2007, 111, 4862-4868 10.1021/jp070589p
    • (2007) J. Phys. Chem. A , vol.111 , pp. 4862-4868
    • Antony, J.1    Grimme, S.2
  • 428
    • 84860487975 scopus 로고    scopus 로고
    • Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations
    • Wen, S.; Beran, G. J. O. Accidental Degeneracy in Crystalline Aspirin: New Insights from High-Level ab Initio Calculations Cryst. Growth Des. 2012, 12, 2169-2172 10.1021/cg300358n
    • (2012) Cryst. Growth Des. , vol.12 , pp. 2169-2172
    • Wen, S.1    Beran, G.J.O.2
  • 430
    • 84905593068 scopus 로고    scopus 로고
    • Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal
    • Reilly, A. M.; Tkatchenko, A. Role of Dispersion Interactions in the Polymorphism and Entropic Stabilization of the Aspirin Crystal Phys. Rev. Lett. 2014, 113, 055701 10.1103/PhysRevLett.113.055701
    • (2014) Phys. Rev. Lett. , vol.113 , pp. 055701
    • Reilly, A.M.1    Tkatchenko, A.2
  • 431
    • 84902115317 scopus 로고    scopus 로고
    • Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods
    • Beran, G.; Wen, S.; Nanda, K.; Huang, Y.; Heit, Y. Accurate and Robust Molecular Crystal Modeling Using Fragment-Based Electronic Structure Methods Top. Curr. Chem. 2013, 345, 59-93 10.1007/128-2013-502
    • (2013) Top. Curr. Chem. , vol.345 , pp. 59-93
    • Beran, G.1    Wen, S.2    Nanda, K.3    Huang, Y.4    Heit, Y.5
  • 432
    • 33748684437 scopus 로고    scopus 로고
    • Ab initio correlation functionals from second-order perturbation theory
    • Schweigert, I. V.; Lotrich, V. F.; Bartlett, R. J. Ab initio correlation functionals from second-order perturbation theory J. Chem. Phys. 2006, 125, 104108 10.1063/1.2212936
    • (2006) J. Chem. Phys. , vol.125 , pp. 104108
    • Schweigert, I.V.1    Lotrich, V.F.2    Bartlett, R.J.3
  • 433
    • 27144445378 scopus 로고    scopus 로고
    • Van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections
    • ángyán, J. G.; Gerber, I. C.; Savin, A.; Toulouse, J. van der Waals forces in density functional theory: Perturbational long-range electron-interaction corrections Phys. Rev. A: At., Mol., Opt. Phys. 2005, 72, 012510 10.1103/PhysRevA.72.012510
    • (2005) Phys. Rev. A: At., Mol., Opt. Phys. , vol.72 , pp. 012510
    • Ángyán, J.G.1    Gerber, I.C.2    Savin, A.3    Toulouse, J.4


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