메뉴 건너뛰기




Volumn 10, Issue 8, 2014, Pages 3423-3437

Benchmarking calculated lattice parameters and energies of molecular crystals using van der Waals density functionals

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84905688119     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct500335b     Document Type: Article
Times cited : (59)

References (78)
  • 1
    • 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
    • (2004) J. Comput. Chem. , vol.25 , pp. 1463-1473
    • Grimme, S.1
  • 2
    • 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
    • (2008) CrystEngComm , vol.10 , pp. 405-410
    • Civalleri, B.1    Zicovich-Wilson, C.M.2    Valenzano, L.3    Ugliengo, P.4
  • 4
    • 35448934962 scopus 로고    scopus 로고
    • Performance of the DFT-D Method, Paired with the PCM Implicit Solvation Model, for the Computation of Interaction Energies of Solvated Complexes of Biological Interest
    • Riley, K. E.; Vondrasek, J.; Hobza, P. Performance of the DFT-D Method, Paired with the PCM Implicit Solvation Model, for the Computation of Interaction Energies of Solvated Complexes of Biological Interest Phys. Chem. Chem. Phys. 2007, 9, 5555-5560
    • (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 5555-5560
    • Riley, K.E.1    Vondrasek, J.2    Hobza, P.3
  • 5
    • 33746896586 scopus 로고    scopus 로고
    • Van der Waals Corrections to Density Functional Theory Calculations: Methane, Ethane, Ethylene, Benzene, Formaldehyde, Ammonia, Water, PBE, and CPMD
    • Williams, R. W.; Malhotra, D. van der Waals Corrections to Density Functional Theory Calculations: Methane, Ethane, Ethylene, Benzene, Formaldehyde, Ammonia, Water, PBE, and CPMD Chem. Phys. 2006, 327, 54-62
    • (2006) Chem. Phys. , vol.327 , pp. 54-62
    • Williams, R.W.1    Malhotra, D.2
  • 6
    • 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
    • (2010) J. Chem. Phys. , vol.132 , pp. 154104
    • Grimme, S.1    Antony, J.2    Ehrlich, S.3    Krieg, H.4
  • 7
    • 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., III 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
    • (2004) Proc. Natl. Acad. Sci. U.S.A. , vol.101 , pp. 2673-2677
    • Xu, X.1    Goddard III, W.A.2
  • 8
    • 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
    • (2008) Phys. Chem. Chem. Phys. , vol.10 , pp. 6615-6620
    • Chai, J.-D.1    Head-Gordon, M.2
  • 9
    • 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. 2006, 120, 215-241
    • (2006) Theor. Chem. Acc. , vol.120 , pp. 215-241
    • Zhao, Y.1    Truhlar, D.G.2
  • 10
    • 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
    • (2005) J. Phys. Chem. A , vol.109 , pp. 5656-5667
    • Zhao, Y.1    Truhlar, D.G.2
  • 11
    • 65249160651 scopus 로고    scopus 로고
    • Doubly Hybrid Density Functional for Accurate Descriptions of Nonbond Interactions, Thermochemistry, and Thermochemical Kinetics
    • Zhang, Y.; Xu, X.; Goddard, W. A., III Doubly Hybrid Density Functional for Accurate Descriptions of Nonbond Interactions, Thermochemistry, and Thermochemical Kinetics Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 4963-4968
    • (2009) Proc. Natl. Acad. Sci. U.S.A. , vol.106 , pp. 4963-4968
    • Zhang, Y.1    Xu, X.2    Goddard III, W.A.3
  • 12
    • 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
    • (2007) Phys. Chem. Chem. Phys. , vol.9 , pp. 3397-3406
    • Schwabe, T.1    Grimme, S.2
  • 13
    • 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
    • (2005) J. Chem. Phys. , vol.123 , pp. 024101
    • Johnson, E.R.1    Becke, A.D.2
  • 14
    • 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
    • (2009) J. Chem. Phys. , vol.131 , pp. 224104
    • Sato, T.1    Nakai, H.2
  • 15
    • 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
    • (2009) Phys. Rev. Lett. , vol.102 , pp. 073005
    • Tkatchenko, A.1    Scheffler, M.2
  • 16
    • 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
    • (2005) J. Chem. Phys. , vol.122 , pp. 154104
    • Becke, A.D.1    Johnson, E.R.2
  • 17
    • 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
    • (2006) J. Chem. Phys. , vol.124 , pp. 014104
    • Becke, A.D.1    Johnson, E.R.2
  • 18
    • 61449133310 scopus 로고    scopus 로고
    • Derivation of the Dispersion Energy As an Explicit Density- and Exchange-Hole Functional
    • Hebelmann, A. Derivation of the Dispersion Energy As an Explicit Density- and Exchange-Hole Functional J. Chem. Phys. 2009, 130, 084104
    • (2009) J. Chem. Phys. , vol.130 , pp. 084104
    • Hebelmann, A.1
  • 19
    • 77955383468 scopus 로고    scopus 로고
    • Van der Waals Density Functional: An Appropriate Exchange Functional
    • Cooper, V. Van der Waals Density Functional: An Appropriate Exchange Functional Phys. Rev. B 2010, 81, 161104
    • (2010) Phys. Rev. B , vol.81 , pp. 161104
    • Cooper, V.1
  • 23
    • 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
    • (2009) Phys. Rev. Lett. , vol.103 , pp. 063004
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 24
    • 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
    • (2010) J. Chem. Phys. , vol.133 , pp. 244103
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 25
    • 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
    • Jurecka, P.; Sponer, J.; Cerny, 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
    • (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 1985-1993
    • Jurecka, P.1    Sponer, J.2    Cerny, J.3    Hobza, P.4
  • 26
    • 33751009904 scopus 로고    scopus 로고
    • Density Functional Theory Including Dispersion Corrections for Intermolecular Interactions in a Large Benchmark Set of Biologically Relevant Molecules
    • Antony, J.; Grimme, S. Density Functional Theory Including Dispersion Corrections for Intermolecular Interactions in a Large Benchmark Set of Biologically Relevant Molecules Phys. Chem. Chem. Phys. 2006, 8, 5287-5293
    • (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 5287-5293
    • Antony, J.1    Grimme, S.2
  • 27
    • 79952079266 scopus 로고    scopus 로고
    • Density-Functional Approaches to Noncovalent Interactions: 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. Density-Functional Approaches to Noncovalent Interactions: A Comparison of Dispersion Corrections (DFT-D), Exchange-Hole Dipole Moment (XDM) Theory, and Specialized Functionals J. Chem. Phys. 2011, 134, 084107
    • (2011) J. Chem. Phys. , vol.134 , pp. 084107
    • Burns, L.A.1    Vazquez-Mayagoitia, A.2    Sumpter, B.G.3    Sherrill, C.D.4
  • 28
    • 84855715734 scopus 로고    scopus 로고
    • Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures
    • Carter, D. J.; Rohl, A. L. Noncovalent Interactions in SIESTA Using the vdW-DF Functional: S22 Benchmark and Macrocyclic Structures J. Chem. Theory Comput. 2012, 8, 281-289
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 281-289
    • Carter, D.J.1    Rohl, A.L.2
  • 29
    • 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
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 1081-1088
    • Kannemann, F.O.1    Becke, A.D.2
  • 30
    • 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
    • (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
  • 31
    • 47149095574 scopus 로고    scopus 로고
    • A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers
    • Zhao, Y.; Truhlar, D. G. A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers J. Phys. Chem. C 2008, 112, 4061-4067
    • (2008) J. Phys. Chem. C , vol.112 , pp. 4061-4067
    • Zhao, Y.1    Truhlar, D.G.2
  • 32
    • 80051662513 scopus 로고    scopus 로고
    • S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
    • Rezác, 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 (8) 2427-2438
    • (2011) J. Chem. Theory Comput. , vol.7 , Issue.8 , pp. 2427-2438
    • Rezác, J.1    Riley, K.E.2    Hobza, P.3
  • 33
    • 58149235202 scopus 로고    scopus 로고
    • Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules
    • Hohenstein, E. G.; Chill, S. T.; Sherill, C. D. Assessment of the Performance of the M05-2X and M06-2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules J. Chem. Theory Comput. 2008, 4, 1996-2000
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 1996-2000
    • Hohenstein, E.G.1    Chill, S.T.2    Sherill, C.D.3
  • 34
    • 79952981826 scopus 로고    scopus 로고
    • A Thorough Benchmark of Density Functional Methods for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
    • Goerigk, L.; Grimme, S. A Thorough Benchmark of Density Functional Methods for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions Phys. Chem. Chem. Phys. 2011, 13, 6670-6688
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 6670-6688
    • Goerigk, L.1    Grimme, S.2
  • 35
    • 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
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 291-309
    • Goerigk, L.1    Grimme, S.2
  • 36
    • 0006244148 scopus 로고
    • A Fifth-Order Perturbation Comparison of Electron Correlation Theories
    • Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. A Fifth-Order Perturbation Comparison of Electron Correlation Theories Chem. Phys. Lett. 1989, 157, 479-483
    • (1989) Chem. Phys. Lett. , vol.157 , pp. 479-483
    • Raghavachari, K.1    Trucks, G.W.2    Pople, J.A.3    Head-Gordon, M.4
  • 37
    • 84867268020 scopus 로고    scopus 로고
    • Structural Evolution of Amino Acid Crystals under Stress from a Nonempirical Density Functional
    • Sabatini, R.; Küçükbenli, E.; Kolb, B.; Thonhauser, T.; de Gironcoli, S. Structural Evolution of Amino Acid Crystals under Stress from a Nonempirical Density Functional J. Phys.: Condens. Matter 2012, 24 (42) 424209
    • (2012) J. Phys.: Condens. Matter , vol.24 , Issue.42 , pp. 424209
    • Sabatini, R.1    Küçükbenli, E.2    Kolb, B.3    Thonhauser, T.4    De Gironcoli, S.5
  • 40
    • 84866950174 scopus 로고    scopus 로고
    • Van der Waals Interactions between Hydrocarbon Molecules and Zeolites: Periodic Calculations at Different Levels of Theory, from Density Functional Theory to the Random Phase Approximation and Møller-Plesset Perturbation Theory
    • Göltl, F.; Grüneis, A.; Hafner, J. Van der Waals Interactions between Hydrocarbon Molecules and Zeolites: Periodic Calculations at Different Levels of Theory, from Density Functional Theory to the Random Phase Approximation and Møller-Plesset Perturbation Theory J. Chem. Phys. 2012, 137, 114111
    • (2012) J. Chem. Phys. , vol.137 , pp. 114111
    • Göltl, F.1    Grüneis, A.2    Hafner, J.3
  • 41
    • 79958086084 scopus 로고    scopus 로고
    • Van der Waals Density Functional Calculations of Binding in Molecular Crystals
    • Berland, K.; Borck, O.; Hyldgaard, P. Van der Waals Density Functional Calculations of Binding in Molecular Crystals Comput. Phys. Commun. 2011, 182 (9) 1800-1804
    • (2011) Comput. Phys. Commun. , vol.182 , Issue.9 , pp. 1800-1804
    • Berland, K.1    Borck, O.2    Hyldgaard, P.3
  • 42
    • 84869067990 scopus 로고    scopus 로고
    • Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach
    • DelBen, M.; Hutter, J.; VandeVondele, J. Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach J. Chem. Theory Comput. 2012, 8 (11) 4177-4188
    • (2012) J. Chem. Theory Comput. , vol.8 , Issue.11 , pp. 4177-4188
    • Delben, M.1    Hutter, J.2    Vandevondele, J.3
  • 43
    • 33846289923 scopus 로고    scopus 로고
    • Predicting Lattice Energy of Organic Crystals by Density Functional Theory with Empirically Corrected Dispersion Energy
    • Feng, S.; Li, T. Predicting Lattice Energy of Organic Crystals by Density Functional Theory with Empirically Corrected Dispersion Energy J. Chem. Theory Comput. 2006, 2, 149-156
    • (2006) J. Chem. Theory Comput. , vol.2 , pp. 149-156
    • Feng, S.1    Li, T.2
  • 44
    • 84868676920 scopus 로고    scopus 로고
    • Prediction of Organic Molecular Crystal Geometries from MP2-Level Fragment Quantum Mechanical/Molecular Mechanical Calculations
    • Nanda, K. D.; Beran, G. O. Prediction of Organic Molecular Crystal Geometries from MP2-Level Fragment Quantum Mechanical/Molecular Mechanical Calculations J. Chem. Phys. 2012, 137 (17) 174106
    • (2012) J. Chem. Phys. , vol.137 , Issue.17 , pp. 174106
    • Nanda, K.D.1    Beran, G.O.2
  • 45
    • 24344462659 scopus 로고    scopus 로고
    • Energy Ranking of Molecular Crystals Using Density Functional Theory Calculations and an Empirical van der Waals Correction
    • Neumann, M. A.; Perrin, M.-A. Energy Ranking of Molecular Crystals Using Density Functional Theory Calculations and an Empirical van der Waals Correction J. Phys. Chem. B 2005, 109 (32) 15531-15541
    • (2005) J. Phys. Chem. B , vol.109 , Issue.32 , pp. 15531-15541
    • Neumann, M.A.1    Perrin, M.-A.2
  • 46
    • 84864829027 scopus 로고    scopus 로고
    • A Benchmark for Noncovalent Interactions in solids
    • Otero-de-la-Roza, A.; Johnson, E. R. A Benchmark for Noncovalent Interactions in solids J. Chem. Phys. 2012, 137, 054103
    • (2012) J. Chem. Phys. , vol.137 , pp. 054103
    • Otero-De-La-Roza, A.1    Johnson, E.R.2
  • 47
    • 84862864624 scopus 로고    scopus 로고
    • Van der Waals Interactions in Solids Using the Exchange-Hole Dipole Moment Model
    • Otero-de-la-Roza, A.; Johnson, E. R. Van der Waals Interactions in Solids Using the Exchange-Hole Dipole Moment Model J. Chem. Phys. 2012, 136, 174109
    • (2012) J. Chem. Phys. , vol.136 , pp. 174109
    • Otero-De-La-Roza, A.1    Johnson, E.R.2
  • 48
    • 84875490939 scopus 로고    scopus 로고
    • Seamless and Accurate Modeling of Organic Molecular Materials
    • Reilly, A. M.; Tkatchenko, A. Seamless and Accurate Modeling of Organic Molecular Materials J. Phys. Chem. Lett. 2013, 4 (6) 1028-1033
    • (2013) J. Phys. Chem. Lett. , vol.4 , Issue.6 , pp. 1028-1033
    • Reilly, A.M.1    Tkatchenko, A.2
  • 49
    • 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
    • (2013) J. Chem. Phys. , vol.139 , pp. 024705
    • Reilly, A.M.1    Tkatchenko, A.2
  • 50
    • 0000624202 scopus 로고    scopus 로고
    • Electron Correlation in Large Molecular Systems Using the Atomic Orbital Formalism. The Case of Intermolecular Interactions in Crystalline Urea As an Example
    • Ayala, P. Y.; Scuseria, G. Electron Correlation in Large Molecular Systems Using the Atomic Orbital Formalism. The Case of Intermolecular Interactions in Crystalline Urea As an Example J. Comput. Chem. 2000, 21, 1524-1531
    • (2000) J. Comput. Chem. , vol.21 , pp. 1524-1531
    • Ayala, P.Y.1    Scuseria, G.2
  • 52
    • 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
    • (2014) J. Phys. Chem C , vol.118 , pp. 7615-7621
    • Moellmann, J.1    Grimme, S.2
  • 53
    • 77954932490 scopus 로고    scopus 로고
    • Ab Initio Study of van der Waals and Hydrogen-Bonded Molecular Crystals with a Periodic Local-MP2 Method
    • Maschio, L.; Usvyat, D.; Civalleri, B. Ab Initio Study of van der Waals and Hydrogen-Bonded Molecular Crystals with a Periodic Local-MP2 Method CrystEngComm 2010, 12, 2429-2435
    • (2010) CrystEngComm , vol.12 , pp. 2429-2435
    • Maschio, L.1    Usvyat, D.2    Civalleri, B.3
  • 54
    • 77956898018 scopus 로고    scopus 로고
    • Validation of Experimental Molecular Crystal Structures with Dispersion-Corrected Density Functional Theory Calculations
    • van de Streek, J.; Neumann, M. A. Validation of Experimental Molecular Crystal Structures with Dispersion-Corrected Density Functional Theory Calculations Acta Crystallogr., Sect. B: Struct. Sci. 2010, B66, 544-558
    • (2010) Acta Crystallogr., Sect. B: Struct. Sci. , vol.66 , pp. 544-558
    • Van De Streek, J.1    Neumann, M.A.2
  • 55
    • 84865079286 scopus 로고    scopus 로고
    • A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides
    • Sameera, W. M. C.; Pantazis, D. A. A Hierarchy of Methods for the Energetically Accurate Modeling of Isomerism in Monosaccharides J. Chem. Theory Comput. 2012, 8, 2630-2645
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 2630-2645
    • Sameera, W.M.C.1    Pantazis, D.A.2
  • 58
    • 33645426115 scopus 로고
    • Efficient Pseudopotentials for Plane-Wave Calculations
    • Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations Phys. Rev. B 1991, 43, 1993-2006
    • (1991) Phys. Rev. B , vol.43 , pp. 1993-2006
    • Troullier, N.1    Martins, J.L.2
  • 59
    • 84856461411 scopus 로고    scopus 로고
    • Transferable Basis Sets of Numerical Atomic Orbitals
    • Louwerse, M. J.; Rothenberg, G. Transferable Basis Sets of Numerical Atomic Orbitals Phys. Rev. B 2012, 85, 035108
    • (2012) Phys. Rev. B , vol.85 , pp. 035108
    • Louwerse, M.J.1    Rothenberg, G.2
  • 60
    • 25744460922 scopus 로고
    • Projector Augmented-Wave Method
    • Blöchl, P. E. Projector Augmented-Wave Method Phys. Rev. B 1994, 50, 17953-17979
    • (1994) Phys. Rev. B , vol.50 , pp. 17953-17979
    • Blöchl, P.E.1
  • 61
    • 0035871363 scopus 로고    scopus 로고
    • A Projector Augmented Wave (PAW) Code for Electronic Structure Calculations, Part I: Atompaw for Generating Atom-Centered Functions
    • Holzwarth, N. A. W.; Tackett, A. R.; Matthews, G. E. A Projector Augmented Wave (PAW) Code for Electronic Structure Calculations, Part I: Atompaw for Generating Atom-Centered Functions Comput. Phys. Commun. 2001, 135, 329-347
    • (2001) Comput. Phys. Commun. , vol.135 , pp. 329-347
    • Holzwarth, N.A.W.1    Tackett, A.R.2    Matthews, G.E.3
  • 62
    • 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
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 63
    • 34848921731 scopus 로고    scopus 로고
    • A Unified Density-Functional Treatment of Dynamical, Nondynamical, and Dispersion Correlations
    • Becke, A. D.; Johnson, E. R. A Unified Density-Functional Treatment of Dynamical, Nondynamical, and Dispersion Correlations J. Chem. Phys. 2007, 127, 124108
    • (2007) J. Chem. Phys. , vol.127 , pp. 124108
    • Becke, A.D.1    Johnson, E.R.2
  • 64
    • 0001390033 scopus 로고
    • On the Large-Gradient Behavior of the Density Functional Exchange Energy
    • Becke, A. D. On the Large-Gradient Behavior of the Density Functional Exchange Energy J. Chem. Phys. 1986, 85, 7184-7187
    • (1986) J. Chem. Phys. , vol.85 , pp. 7184-7187
    • Becke, A.D.1
  • 65
    • 84906239015 scopus 로고    scopus 로고
    • Release 6.0; Accelrys Software Inc. San Diego.
    • Materials Studio Release Notes, Release 6.0; Accelrys Software Inc.: San Diego, 2013.
    • (2013) Materials Studio Release Notes
  • 66
    • 0031644033 scopus 로고
    • The COMPASS Forcefield: Parameterization and Validation for Polyphosphazenes
    • Sun, H.; Ren, P.; Fried, J. R. The COMPASS Forcefield: Parameterization and Validation for Polyphosphazenes Comp. Theor. Polym. Sci. 1988, 8, 229-246
    • (1988) Comp. Theor. Polym. Sci. , vol.8 , pp. 229-246
    • Sun, H.1    Ren, P.2    Fried, J.R.3
  • 67
    • 0001189010 scopus 로고
    • COMPASS: An Ab Initio Forcefield Optimized for Condensed-Phase Applications-Overview with Details on Alkane and Benzene Compounds
    • Sun, H. COMPASS: An Ab Initio Forcefield Optimized for Condensed-Phase Applications-Overview with Details on Alkane and Benzene Compounds J. Phys. Chem. B 1988, 102, 7338-7364
    • (1988) J. Phys. Chem. B , vol.102 , pp. 7338-7364
    • Sun, H.1
  • 68
    • 0001752768 scopus 로고    scopus 로고
    • The Cambridge Structural Database: A Quarter of a Million Crystal Structures and Rising
    • Allen, F. H. The Cambridge Structural Database: A Quarter of a Million Crystal Structures and Rising Acta Crystallogr., Sect. B: Struct. Sci. 2002, 58, 380-388
    • (2002) Acta Crystallogr., Sect. B: Struct. Sci. , vol.58 , pp. 380-388
    • Allen, F.H.1
  • 69
    • 84890021933 scopus 로고
    • The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors
    • Boys, S. F.; Bernardi, F. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduced Errors Mol. Phys. 1970, 19, 553-566
    • (1970) Mol. Phys. , vol.19 , pp. 553-566
    • Boys, S.F.1    Bernardi, F.2
  • 73
    • 77955432638 scopus 로고    scopus 로고
    • How many Intramolecular Hydrogen Bonds Does the Oxalic Acid Dimer Have?
    • Blair, S. A.; Thakkar, A. J. How many Intramolecular Hydrogen Bonds Does the Oxalic Acid Dimer Have? Chem. Phys. Lett. 2010, 495, 198-202
    • (2010) Chem. Phys. Lett. , vol.495 , pp. 198-202
    • Blair, S.A.1    Thakkar, A.J.2
  • 74
    • 65249159072 scopus 로고    scopus 로고
    • Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed
    • Perdew, J. P.; Ruzsinszky, A.; Constantin, L. A.; Sun, J.; Csonka, G. I. Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed J. Chem. Theory Comput. 2009, 5, 902-908
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 902-908
    • Perdew, J.P.1    Ruzsinszky, A.2    Constantin, L.A.3    Sun, J.4    Csonka, G.I.5
  • 75
    • 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
    • (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
  • 76
    • 0032761538 scopus 로고    scopus 로고
    • Vapor Pressures and Enthalpies of Sublimation of d -Glucose, d -Xylose, Cellobiose, and Levoglucosan
    • Oja, V.; Suuberg, E. M. Vapor Pressures and Enthalpies of Sublimation of d -Glucose, d -Xylose, Cellobiose, and Levoglucosan J. Chem. Eng. Data 1999, 44, 26-29
    • (1999) J. Chem. Eng. Data , vol.44 , pp. 26-29
    • Oja, V.1    Suuberg, E.M.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.