메뉴 건너뛰기




Volumn 1, Issue 2, 2011, Pages 211-228

Density functional theory with London dispersion corrections

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONALLY EFFICIENT; DENSITY FUNCTIONAL THEORIES (DFT); DENSITY FUNCTIONALS; DISPERSION CORRECTION; DISPERSION ENERGIES; EXCHANGE-CORRELATION FUNCTIONALS; VAN DER WAALS; VIRTUAL ORBITALS;

EID: 84875674943     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.30     Document Type: Article
Times cited : (2361)

References (122)
  • 3
    • 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.
    • (2007) Org Biomol Chem , vol.5 , pp. 741-758
    • Grimme, S.1    Antony, J.2    Schwabe, T.3    Mück-Lichtenfeld, C.4
  • 4
    • 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.
    • (2009) J Chem Phys , vol.130 , pp. 124105
    • Gräfenstein, J.1    Cremer, D.2
  • 5
    • 72449189196 scopus 로고    scopus 로고
    • Dispersion interactions in density-functional theory
    • Johnson ER, Mackie ID, DiLabio GA. Dispersion interactions in density-functional theory. J Phys Org Chem 2009, 22:1127-1135.
    • (2009) J Phys Org Chem , vol.22 , pp. 1127-1135
    • Johnson, E.R.1    Mackie, I.D.2    DiLabio, G.A.3
  • 6
    • 72449139073 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 2009, 131:224104.
    • (2009) J Chem Phys , vol.131 , pp. 224104
    • Sato, T.1    Nakai, H.2
  • 7
    • 77950125926 scopus 로고    scopus 로고
    • A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta)GGA Density Functionals
    • Goerigk L, Grimme S. A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta)GGA Density Functionals. J Chem Theor Comput 2010, 6:107-126.
    • (2010) J Chem Theor Comput , vol.6 , pp. 107-126
    • Goerigk, L.1    Grimme, S.2
  • 8
    • 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.
    • (1994) Chem Phys Lett , vol.229 , pp. 175-180
    • Kristyán, S.1    Pulay, P.2
  • 9
    • 84986461296 scopus 로고
    • Density Functional Theory and Molecular Clusters
    • Hobza P, Sponer J, Reschel T. Density Functional Theory and Molecular Clusters. J Comp Chem 1995, 16:1315-1325.
    • (1995) J Comp Chem , vol.16 , pp. 1315-1325
    • Hobza, P.1    Sponer, J.2    Reschel, T.3
  • 10
    • 4243476736 scopus 로고
    • A density-functional study of van der Waals forces: rare gas diatomics
    • Pérez-Jordá JM, Becke AD. A density-functional study of van der Waals forces: rare gas diatomics. Chem Phys Lett 1995, 233:134-137.
    • (1995) Chem Phys Lett , vol.233 , pp. 134-137
    • Pérez-Jordá, J.M.1    Becke, A.D.2
  • 11
    • 0038398783 scopus 로고    scopus 로고
    • A density-functional study of van der Waals forces on rare-gas diatomic: Hartree-Fock exchange
    • Pérez-Jordá JM, San-Fabián E, Pérez-Jiménez AJ. A density-functional study of van der Waals forces on rare-gas diatomic: Hartree-Fock exchange. J Chem Phys 1999, 110:1916-1920.
    • (1999) J Chem Phys , vol.110 , pp. 1916-1920
    • Pérez-Jordá, J.M.1    San-Fabián, E.2    Pérez-Jiménez, A.J.3
  • 12
    • 0001111081 scopus 로고    scopus 로고
    • Ab initio and DFT studies for accurate description of van der Waals interaction between He atoms
    • Kurita N, Sekino H. Ab initio and DFT studies for accurate description of van der Waals interaction between He atoms. Chem Phys Lett 2001, 348:139-146.
    • (2001) Chem Phys Lett , vol.348 , pp. 139-146
    • Kurita, N.1    Sekino, H.2
  • 13
    • 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
    • Sponer 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.
    • (1996) J Comput Chem , vol.17 , pp. 841-850
    • Sponer, J.1    Leszczynski, J.2    Hobza, P.3
  • 16
    • 4243553426 scopus 로고
    • Density-functional exchange-energy approximation with correct asymptotic behavior
    • Becke AD. Density-functional exchange-energy approximation with correct asymptotic behavior. Phys Rev A 1988, 38:3098-3100.
    • (1988) Phys Rev A , vol.38 , pp. 3098-3100
    • Becke, A.D.1
  • 17
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee C, Yang W, Parr RG. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 1988, 37:785-789.
    • (1988) Phys Rev B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 18
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. The Role of Exact Exchange
    • Becke AD. Density-Functional Thermochemistry. III. The Role of Exact Exchange. J Chem Phys 1993, 98:5648-5652.
    • (1993) J Chem Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 19
    • 33751157732 scopus 로고
    • Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
    • Stephens PJ, Devlin FJ, Chabalowski CF, Frisch MJ. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J Phys Chem 1994, 98:11623-11627.
    • (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
  • 21
    • 70349249418 scopus 로고    scopus 로고
    • An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene-Methane, and Benzene-H2S CH/π, and SH/π Interactions
    • Sherrill CD, Takatani T, Hohenstein EG. An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene-Methane, and Benzene-H2S CH/π, and SH/π Interactions. J Phys Chem A 2009, 113:10146-10159.
    • (2009) J Phys Chem A , vol.113 , pp. 10146-10159
    • Sherrill, C.D.1    Takatani, T.2    Hohenstein, E.G.3
  • 22
    • 4243943295 scopus 로고    scopus 로고
    • Generalized Gradient Approximation Made Simple
    • Perdew JP, 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
  • 23
    • 84865307962 scopus 로고    scopus 로고
    • Møller-Plesset Perturbation Theory
    • Accepted.
    • Cremer D. Møller-Plesset Perturbation Theory. WIREs Comput Mol Sci 2011, Accepted.
    • (2011) WIREs Comput Mol Sci
    • Cremer, D.1
  • 24
    • 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.
    • (2006) Angew Chem Int Ed , vol.45 , pp. 4460-4464
    • Grimme, S.1
  • 26
    • 77957555812 scopus 로고    scopus 로고
    • A Higher-Accuracy van der Waals Density Functional
    • arXiv: 1003.5255v2 [cond-mat.mtrl-sci].
    • Lee K, Murray ED, Kong L, Lundqvist BI, Langreth DC. A Higher-Accuracy van der Waals Density Functional. Phys Rev B 2010, 82:081101(R). arXiv: 1003.5255v2 [cond-mat.mtrl-sci].
    • (2010) Phys Rev B , vol.82 , pp. 081101
    • Lee, K.1    Murray, E.D.2    Kong, L.3    Lundqvist, B.I.4    Langreth, D.C.5
  • 27
    • 40549127108 scopus 로고    scopus 로고
    • Density Functionals with Broad Applicability in Chemistry
    • Zhao Y, Truhlar DG. Density Functionals with Broad Applicability in Chemistry. Acc Chem Res 2008, 41:157-167.
    • (2008) Acc Chem Res , vol.41 , pp. 157-167
    • Zhao, Y.1    Truhlar, D.G.2
  • 28
    • 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
  • 29
    • 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
  • 30
    • 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
    • Jurecka P, Cerny J, Hobza P, Salahub DR. 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.
    • (2007) J Comput Chem , vol.28 , pp. 555-569
    • Jurecka, P.1    Cerny, J.2    Hobza, P.3    Salahub, D.R.4
  • 31
    • 19644400832 scopus 로고    scopus 로고
    • Optimization of effective atom centered potentials for London dispersion forces in density functional theory
    • von Lilienfeld OA, 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.
    • (2004) Phys Rev Lett , vol.93 , pp. 153004
    • von Lilienfeld, O.A.1    Tavernelli, I.2    Röthlisberger, U.3    Sebastiani, D.4
  • 32
    • 54849411699 scopus 로고    scopus 로고
    • Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach
    • Sun YY, Kim Y-H, Lee K, Zhang SB. Accurate and efficient calculation of van der Waals interactions within density functional theory by local atomic potential approach. J Chem Phys 2008, 129:154102.
    • (2008) J Chem Phys , vol.129 , pp. 154102
    • Sun, Y.Y.1    Kim, Y.-H.2    Lee, K.3    Zhang, S.B.4
  • 33
    • 34547554568 scopus 로고    scopus 로고
    • A post-Hartree-Fock model of intermolecular interactions: inclusion of higher-order corrections
    • Johnson ER, Becke AD. A post-Hartree-Fock model of intermolecular interactions: inclusion of higher-order corrections. J Chem Phys 2006, 124:174104.
    • (2006) J Chem Phys , vol.124 , pp. 174104
    • Johnson, E.R.1    Becke, A.D.2
  • 34
    • 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
  • 35
    • 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.
    • (2006) J Comput Chem , vol.27 , pp. 1787-1799
    • Grimme, S.1
  • 36
    • 5844302556 scopus 로고    scopus 로고
    • van der Waals Interactions in Density-Functional Theory
    • Andersson Y, Langreth DC, Lundqvist BI. van der Waals Interactions in Density-Functional Theory. Phys Rev Lett 1996, 76:102-105.
    • (1996) Phys Rev Lett , vol.76 , pp. 102-105
    • Andersson, Y.1    Langreth, D.C.2    Lundqvist, B.I.3
  • 37
    • 84875680647 scopus 로고    scopus 로고
    • van der Waals density functional calculations of binding in molecular crystals. arXiv:1007.3305v1.
    • Berland K, Borck Ø, Hyldgaard P. van der Waals density functional calculations of binding in molecular crystals. arXiv:1007.3305v1.
    • Berland, K.1    Borck, Ø.2    Hyldgaard, P.3
  • 38
    • 67049172327 scopus 로고    scopus 로고
    • Linear-scaling self-consistent implementation of the van der Waals density functional
    • Gulans A, Puska MJ, Nieminen RM. Linear-scaling self-consistent implementation of the van der Waals density functional. Phys Rev B 2009, 79:201105.
    • (2009) Phys Rev B , vol.79 , pp. 201105
    • Gulans, A.1    Puska, M.J.2    Nieminen, R.M.3
  • 39
    • 72249123003 scopus 로고    scopus 로고
    • Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
    • Murray ED, Lee K, Langreth DC. Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules. J Chem Theory Comput 2009, 5:2754-2762.
    • (2009) J Chem Theory Comput , vol.5 , pp. 2754-2762
    • Murray, E.D.1    Lee, K.2    Langreth, D.C.3
  • 40
    • 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.
    • (1998) Phys Rev Lett , vol.80 , pp. 890
    • Zhang, Y.1    Yang, W.2
  • 41
    • 72249104051 scopus 로고    scopus 로고
    • Chemical accuracy for the van der Waals density functional
    • Klimes J, Bowler DR, Michaelides A. Chemical accuracy for the van der Waals density functional. J Phys Condens Matter 2010, 22:022201.
    • (2010) J Phys Condens Matter , vol.22 , pp. 022201
    • Klimes, J.1    Bowler, D.R.2    Michaelides, A.3
  • 42
    • 36149011366 scopus 로고
    • The Influence of Retardation on the London-van der Waals Forces
    • Casimir HBG, Polder D. The Influence of Retardation on the London-van der Waals Forces. Phys Rev 1948, 73:360-372.
    • (1948) Phys Rev , vol.73 , pp. 360-372
    • Casimir, H.B.G.1    Polder, D.2
  • 43
    • 68749098493 scopus 로고    scopus 로고
    • Nonlocal van der Waals Density Functional Made Simple
    • Vydrov OA, Van Vorhis 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 Vorhis, T.2
  • 44
    • 77953950028 scopus 로고    scopus 로고
    • Dispersion interactions from a local polarizability model
    • Vydrov OA, Van Voorhis T. Dispersion interactions from a local polarizability model. Phys Rev A 2010, 81:062708.
    • (2010) Phys Rev A , vol.81 , pp. 062708
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 45
    • 84875664226 scopus 로고    scopus 로고
    • Simple nonlocal correlation functionals incorporating dispersion interactions. In: CECAM Workshop on vdW Interactions in DFT, Lausanne; July 2010.
    • Vydrov OA. Simple nonlocal correlation functionals incorporating dispersion interactions. In: CECAM Workshop on vdW Interactions in DFT, Lausanne; July 2010.
    • Vydrov, O.A.1
  • 46
    • 33644897568 scopus 로고    scopus 로고
    • Use of DFT for prediction of π-stacking interactions: Applications to benzenes, pyridines, and DNA bases
    • Waller MP, Robertazzi A, Platts JA, Hibbs DE, Williams PA. Use of DFT for prediction of π-stacking interactions: Applications to benzenes, pyridines, and DNA bases. J Comp Chem 2006, 27:491-504.
    • (2006) J Comp Chem , vol.27 , pp. 491-504
    • Waller, M.P.1    Robertazzi, A.2    Platts, J.A.3    Hibbs, D.E.4    Williams, P.A.5
  • 47
    • 3242877691 scopus 로고    scopus 로고
    • Weak hydrogen bridges: a systematic theoretical study on the nature und strength of C-H...F-C interactions
    • Hyla Kryspin I, Haufe G, Grimme S. Weak hydrogen bridges: a systematic theoretical study on the nature und strength of C-H...F-C interactions. Chem Eur J 2004, 10:3411-3422.
    • (2004) Chem Eur J , vol.10 , pp. 3411-3422
    • Hyla Kryspin, I.1    Haufe, G.2    Grimme, S.3
  • 48
    • 1542297780 scopus 로고    scopus 로고
    • The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
    • Xu X, Goddard WA 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
  • 49
    • 1842737697 scopus 로고    scopus 로고
    • Bonding properties of the water dimer: A comparative study of density functional theories
    • Xu X, Goddard WA III. Bonding properties of the water dimer: A comparative study of density functional theories. J Phys Chem A 2004, 108:2305-2313.
    • (2004) J Phys Chem A , vol.108 , pp. 2305-2313
    • Xu, X.1    Goddard III, W.A.2
  • 50
    • 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.
    • (2005) Phys Chem Chem Phys , vol.7 , pp. 1624-1626
    • Černý, J.1    Hobza, P.2
  • 51
    • 13844271589 scopus 로고    scopus 로고
    • Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems
    • Walsh TR. Exact exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems. Phys Chem Chem Phys 2005, 7:443-451.
    • (2005) Phys Chem Chem Phys , vol.7 , pp. 443-451
    • Walsh, T.R.1
  • 52
    • 0347319419 scopus 로고    scopus 로고
    • Comparative assessment of a new nonempirical density functional: Molecules and hydrogenbonded complexes
    • Staroverov VN, Scuseria GE, Tao J, Perdew JP. Comparative assessment of a new nonempirical density functional: Molecules and hydrogenbonded complexes. J Chem Phys 2003, 119:12129-12137.
    • (2003) J Chem Phys , vol.119 , pp. 12129-12137
    • Staroverov, V.N.1    Scuseria, G.E.2    Tao, J.3    Perdew, J.P.4
  • 53
    • 18644374380 scopus 로고    scopus 로고
    • Test of a nonempirical density functional: Short-range part of the van der Waals interaction in rare-gas dimmers
    • Tao J, Perdew JP. Test of a nonempirical density functional: Short-range part of the van der Waals interaction in rare-gas dimmers. J Chem Phys 2005, 122:114102.
    • (2005) J Chem Phys , vol.122 , pp. 114102
    • Tao, J.1    Perdew, J.P.2
  • 54
    • 29544443186 scopus 로고    scopus 로고
    • Binding Energy Curves from Nonempirical Density Functionals II. Van der Waals Bonds in Rare-gas Dimers and Alkaline-Earth Diatomics
    • Ruzsinszky A, Perdew JP, Csonka GI. Binding Energy Curves from Nonempirical Density Functionals II. Van der Waals Bonds in Rare-gas Dimers and Alkaline-Earth Diatomics. J Phys Chem A 2005, 109, 11015-11021.
    • (2005) J Phys Chem A , vol.109 , pp. 11015-11021
    • Ruzsinszky, A.1    Perdew, J.P.2    Csonka, G.I.3
  • 55
    • 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, 108664-675.
    • (1998) J Chem Phys , pp. 108664-108675
    • Adamo, C.1    Barone, V.2
  • 56
    • 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 DG. 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, 110:5121-5129.
    • (2006) J Phys Chem A , vol.110 , pp. 5121-5129
    • Zhao, Y.1    Truhlar, D.G.2
  • 57
    • 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 NE, Truhlar DG. 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.
    • (2006) J Chem Theory Comput. , vol.2 , pp. 364-382
    • Zhao, Y.1    Schultz, N.E.2    Truhlar, D.G.3
  • 58
    • 4344577294 scopus 로고    scopus 로고
    • Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
    • Zhao Y, Truhlar DG. Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions. J Phys Chem A 2004, 108:6908-6918.
    • (2004) J Phys Chem A , vol.108 , pp. 6908-6918
    • Zhao, Y.1    Truhlar, D.G.2
  • 59
    • 22844442432 scopus 로고    scopus 로고
    • How well can new-generation density functional methods describe stacking interactions in biological systems?
    • Zhao Y, Truhlar DG. How well can new-generation density functional methods describe stacking interactions in biological systems? Phys Chem Chem Phys 2005, 7:2701-2705.
    • (2005) Phys Chem Chem Phys , vol.7 , pp. 2701-2705
    • Zhao, Y.1    Truhlar, D.G.2
  • 60
    • 19844363330 scopus 로고    scopus 로고
    • Multicoefficient Extrapolated Density Functional Theory Studies of π...π Interactions: The Benzene Dimer
    • Zhao Y, Truhlar DG. Multicoefficient Extrapolated Density Functional Theory Studies of π...π Interactions: The Benzene Dimer. J Phys Chem A 2005, 109:4209-4212.
    • (2005) J Phys Chem A , vol.109 , pp. 4209-4212
    • Zhao, Y.1    Truhlar, D.G.2
  • 61
    • 47149095574 scopus 로고    scopus 로고
    • A Prototype for Graphene Material Simulation: Structures and Interaction Potentials of Coronene Dimers
    • Zhao Y, Truhlar DG. 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
  • 62
    • 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 EG, Chill ST, Sherrill CD. 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    Sherrill, C.D.3
  • 64
    • 77951110624 scopus 로고    scopus 로고
    • van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes
    • Kannemann FO, Becke AD. 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
  • 65
    • 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.
    • (1975) Chem Phys Lett , vol.36 , pp. 451-456
    • Hepburn, J.1    Scoles, G.2    Penco, R.3
  • 66
    • 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.
    • (1977) Chem Phys , vol.19 , pp. 119-130
    • Ahlrichs, R.1    Penco, R.2    Scoles, G.3
  • 67
    • 0035889265 scopus 로고    scopus 로고
    • Van der Waals interaction energies of helium, neon, and argon with naphthalene
    • Clementi E, Corongiu G. Van der Waals interaction energies of helium, neon, and argon with naphthalene. J Phys Chem A 2001, 105:10379-10383.
    • (2001) J Phys Chem A , vol.105 , pp. 10379-10383
    • Clementi, E.1    Corongiu, G.2
  • 68
    • 0344553264 scopus 로고    scopus 로고
    • Evaluation of the Hartree-Fock Dispersion (HFD) Model as a Practical Tool for Probing Intermolecular Potentials of Small Aromatic Clusters: Comparison of the HFD and MP2 Intermolecular Potentials
    • Gonzalez C, Lim EC. Evaluation of the Hartree-Fock Dispersion (HFD) Model as a Practical Tool for Probing Intermolecular Potentials of Small Aromatic Clusters: Comparison of the HFD and MP2 Intermolecular Potentials. J Phys Chem A 2003, 107:10105-10110.
    • (2003) J Phys Chem A , vol.107 , pp. 10105-10110
    • Gonzalez, C.1    Lim, E.C.2
  • 69
    • 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.
    • (2001) J Chem Phys , vol.114 , pp. 5149-5155
    • Elstner, M.1    Hobza, P.2    Frauenheim, T.3    Suhai, S.4    Kaxiras, E.5
  • 70
    • 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.
    • (2002) J Chem Phys , vol.116 , pp. 515-524
    • Wu, Q.1    Yang, W.2
  • 71
    • 0000268103 scopus 로고    scopus 로고
    • Intermolecular forces from density functional theory: III a multiproperty analysis for the Ar(1S)-CO(1Σ) interaction
    • Gianturco FA, Paesani F, Laranjeira MF, Vassilenko V, Cunha MA. Intermolecular forces from density functional theory: III a multiproperty analysis for the Ar(1S)-CO(1Σ) interaction. J Chem Phys 1999, 110:7832.
    • (1999) J Chem Phys , vol.110 , pp. 7832
    • Gianturco, F.A.1    Paesani, F.2    Laranjeira, M.F.3    Vassilenko, V.4    Cunha, M.A.5
  • 72
    • 36749119749 scopus 로고
    • Modified statistical method for lar potentials. Combining rules for higher Van der Waals coefficients
    • Cohen JS, Pack RT. Modified statistical method for lar potentials. Combining rules for higher Van der Waals coefficients. J Chem Phys 1974, 61:2372-2382.
    • (1974) J Chem Phys , vol.61 , pp. 2372-2382
    • Cohen, J.S.1    Pack, R.T.2
  • 73
    • 77953814353 scopus 로고    scopus 로고
    • Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids
    • von Lilienfeld OA, Tkatchenko A. Two- and three-body interatomic dispersion energy contributions to binding in molecules and solids. J Chem Phys 2010, 132:234109.
    • (2010) J Chem Phys , vol.132 , pp. 234109
    • von Lilienfeld, O.A.1    Tkatchenko, A.2
  • 74
    • 73949088888 scopus 로고    scopus 로고
    • Unified Inter- and Intramolecular Dispersion Correction Formula for Generalized Gradient Approximation Density Functional Theory
    • Steinmann SN, 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.
    • (2009) J Chem Theory Comput. , vol.5 , pp. 2950-2958
    • Steinmann, S.N.1    Csonka, G.2    Corminboeuf, C.3
  • 75
    • 78149406253 scopus 로고    scopus 로고
    • A System-Dependent Density-Based Dispersion Correction
    • Steinmann SN, Corminboeuf C. A System-Dependent Density-Based Dispersion Correction. J Chem Theory Comput 2010, 6:1990-2001.
    • (2010) J Chem Theory Comput , vol.6 , pp. 1990-2001
    • Steinmann, S.N.1    Corminboeuf, C.2
  • 76
    • 69749088131 scopus 로고    scopus 로고
    • A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory
    • Liu Y, Goddard WA III. A Universal Damping Function for Empirical Dispersion Correction on Density Functional Theory. Mat Trans 2009, 50:1664-1670.
    • (2009) Mat Trans , vol.50 , pp. 1664-1670
    • Liu, Y.1    Goddard III, W.A.2
  • 77
    • 84886951237 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 2000, 106615-6620.
    • (2000) Phys Chem Chem Phys , pp. 106615-106620
    • Chai, J.-D.1    Head-Gordon, M.2
  • 78
    • 20844452831 scopus 로고    scopus 로고
    • Exchange-hole dipole moment and the dispersion interaction
    • Becke AD, Johnson ER. 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
  • 79
    • 28344439628 scopus 로고    scopus 로고
    • A density-functional model of the dispersion interaction
    • Becke AD, Johnson ER. A density-functional model of the dispersion interaction. J Chem Phys 2005, 123:154101.
    • (2005) J Chem Phys , vol.123 , pp. 154101
    • Becke, A.D.1    Johnson, E.R.2
  • 80
    • 34547648510 scopus 로고    scopus 로고
    • Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients
    • Becke AD, Johnson ER. 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
  • 81
    • 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 1976, 9:3173.
    • (1976) J Phys B , vol.9 , pp. 3173
    • Koide, A.1
  • 82
    • 36849101447 scopus 로고
    • Calculation of Coefficients in the Power Series Expansion of the Long-Range Dispersion Force between Atoms
    • Starkschall G, Gordon RG. Calculation of Coefficients in the Power Series Expansion of the Long-Range Dispersion Force between Atoms. J Chem Phys 1972, 56:2801-2806.
    • (1972) J Chem Phys , vol.56 , pp. 2801-2806
    • Starkschall, G.1    Gordon, R.G.2
  • 83
    • 0001359338 scopus 로고
    • Ab initio dispersion coefficients for interactions involving rare gas atoms
    • Thakkar AJ, Hettema H, Wormer PE. Ab initio dispersion coefficients for interactions involving rare gas atoms. J Chem Phys 1992, 97:3252-3257.
    • (1992) J Chem Phys , vol.97 , pp. 3252-3257
    • Thakkar, A.J.1    Hettema, H.2    Wormer, P.E.3
  • 84
    • 77954989072 scopus 로고    scopus 로고
    • Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in bigthiophene derivative
    • Moellmann J, Grimme S. Importance of London dispersion effects for the packing of molecular crystals: a case study for intramolecular stacking in bigthiophene derivative. Phys Chem Chem Phys 2010, 12:8500-8504.
    • (2010) Phys Chem Chem Phys , vol.12 , pp. 8500-8504
    • Moellmann, J.1    Grimme, S.2
  • 85
    • 77950109438 scopus 로고    scopus 로고
    • Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids
    • Yousaf KE, Brothers EN. Applications of Screened Hybrid Density Functionals with Empirical Dispersion Corrections to Rare Gas Dimers and Solids. J Chem Theory Comput 2010, 6:864-872.
    • (2010) J Chem Theory Comput , vol.6 , pp. 864-872
    • Yousaf, K.E.1    Brothers, E.N.2
  • 87
    • 77953918924 scopus 로고    scopus 로고
    • Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study
    • Huenerbein R, Schirmer B, Moellmann J, Grimme S. Effects of London dispersion on the isomerization reactions of large organic molecules: a density functional benchmark study. Phys Chem Chem Phys 2010, 12:6940-6948.
    • (2010) Phys Chem Chem Phys , vol.12 , pp. 6940-6948
    • Huenerbein, R.1    Schirmer, B.2    Moellmann, J.3    Grimme, S.4
  • 88
    • 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.
    • (2004) J Chem Phys , vol.120 , pp. 2693-2699
    • Zimmerli, U.1    Parrinello, M.2    Koumoutsakos, P.3
  • 89
    • 34848921731 scopus 로고    scopus 로고
    • A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations
    • Becke AD, Johnson ER. 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
  • 91
    • 66049159363 scopus 로고    scopus 로고
    • Efficient computation of the dispersion interaction with density-functional theory
    • Kong J, Gan Z, Proynov E, Freindorf M, Furlani TR. Efficient computation of the dispersion interaction with density-functional theory. Phys Rev A 2009, 79:042510.
    • (2009) Phys Rev A , vol.79 , pp. 042510
    • Kong, J.1    Gan, Z.2    Proynov, E.3    Freindorf, M.4    Furlani, T.R.5
  • 92
    • 77957973536 scopus 로고    scopus 로고
    • Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations
    • Zgarbova M, Otyepka M, Sponer J, Hobza P, Jurecka P. Large-scale compensation of errors in pairwise-additive empirical force fields: comparison of AMBER intermolecular terms with rigorous DFT-SAPT calculations. Phys Chem Chem Phys 2010, 12:10476-10493.
    • (2010) Phys Chem Chem Phys , vol.12 , pp. 10476-10493
    • Zgarbova, M.1    Otyepka, M.2    Sponer, J.3    Hobza, P.4    Jurecka, P.5
  • 93
    • 44949240475 scopus 로고    scopus 로고
    • Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2
    • Grimme S, Mück-Lichtenfeld C, Antony J. Analysis of non-covalent interactions in (bio)organic molecules using orbital-partitioned localized MP2. Phys Chem Chem Phys 2008, 10:3327-3334.
    • (2008) Phys Chem Chem Phys , vol.10 , pp. 3327-3334
    • Grimme, S.1    Mück-Lichtenfeld, C.2    Antony, J.3
  • 94
    • 19644400832 scopus 로고    scopus 로고
    • Optimization of effective atom centered potentials for London dispersion forces in density functional theory
    • von Lilienfeld OA, 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.
    • (2004) Phys Rev Lett , vol.93 , pp. 153004
    • von Lilienfeld, O.A.1    Tavernelli, I.2    Röthlisberger, U.3    Sebastiani, D.4
  • 95
    • 33344455992 scopus 로고    scopus 로고
    • Performance of optimized atom centered potentials for weakly bonded systems using density functional theory
    • von Lilienfeld OA, Tavernelli I, Röthlisberger U, Sebastiani D. Performance of optimized atom centered potentials for weakly bonded systems using density functional theory. Phys Rev B 2005, 71:195119.
    • (2005) Phys Rev B , vol.71 , pp. 195119
    • von Lilienfeld, O.A.1    Tavernelli, I.2    Röthlisberger, U.3    Sebastiani, D.4
  • 96
    • 22944433884 scopus 로고    scopus 로고
    • Variational optimization of effective atom centered potentials for molecular properties
    • von Lilienfeld OA, Tavernelli I, Röthlisberger U, Sebastiani D. Variational optimization of effective atom centered potentials for molecular properties. J Chem Phys 2005, 122:014113.
    • (2005) J Chem Phys , vol.122 , pp. 014113
    • von Lilienfeld, O.A.1    Tavernelli, I.2    Röthlisberger, U.3    Sebastiani, D.4
  • 97
    • 80855125880 scopus 로고    scopus 로고
    • Pseudopotentials and modelpotentials
    • Cao X, Dolg M. Pseudopotentials and modelpotentials. WIREs Comput Mol Sci 2011, 1:200-210.
    • (2011) WIREs Comput Mol Sci , vol.1 , pp. 200-210
    • Cao, X.1    Dolg, M.2
  • 98
    • 32044470697 scopus 로고    scopus 로고
    • Coarse-grained interaction potentials for polyaromatic hydrocarbons
    • von Lilienfeld OA, Andrienko D. Coarse-grained interaction potentials for polyaromatic hydrocarbons. J Chem Phys 2006, 124:054307.
    • (2006) J Chem Phys , vol.124 , pp. 054307
    • von Lilienfeld, O.A.1    Andrienko, D.2
  • 99
    • 33746898566 scopus 로고    scopus 로고
    • Comment on "Coarse-grained interaction potentials for polyaromatic hydrocarbons"
    • Cinacchi G. Comment on "Coarse-grained interaction potentials for polyaromatic hydrocarbons". J Chem Phys 2006, 125:057101.
    • (2006) J Chem Phys , vol.125 , pp. 057101
    • Cinacchi, G.1
  • 100
    • 33847233705 scopus 로고    scopus 로고
    • Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory
    • Tkatchenko T, von Lilienfeld OA. Adsorption of Ar on graphite using London dispersion forces corrected Kohn-Sham density functional theory. Phys Rev B 2006, 73:153406.
    • (2006) Phys Rev B , vol.73 , pp. 153406
    • Tkatchenko, T.1    von Lilienfeld, O.A.2
  • 102
    • 38349153878 scopus 로고    scopus 로고
    • Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT
    • Lin I, von Lilienfeld OA, Coutinho-Neto MD, Tavernelli I, Rothlisberger U. Predicting noncovalent interactions between aromatic biomolecules with London-dispersion-corrected DFT. J Phys Chem B 2007, 111:14346-14354.
    • (2007) J Phys Chem B , vol.111 , pp. 14346-14354
    • Lin, I.1    von Lilienfeld, O.A.2    Coutinho-Neto, M.D.3    Tavernelli, I.4    Rothlisberger, U.5
  • 104
    • 65249162952 scopus 로고    scopus 로고
    • Hydrogen bonding described using dispersion-corrected density functional theory
    • Arey JS, Aeberhard PC, Lin I, Rothlisberger U. Hydrogen bonding described using dispersion-corrected density functional theory. J Phys Chem B 2009, 113:4726-4732.
    • (2009) J Phys Chem B , vol.113 , pp. 4726-4732
    • Arey, J.S.1    Aeberhard, P.C.2    Lin, I.3    Rothlisberger, U.4
  • 105
    • 41349105448 scopus 로고    scopus 로고
    • Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers
    • DiLabio GA. Accurate treatment of van der Waals interactions using standard density functional theory methods with effective core-type potentials: Application to carbon-containing dimers. Chem Phys Lett 2008, 455:348-353.
    • (2008) Chem Phys Lett , vol.455 , pp. 348-353
    • DiLabio, G.A.1
  • 107
    • 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
  • 108
  • 110
    • 77952379639 scopus 로고    scopus 로고
    • Implementation and assessment of a simple nonlocal van der Waals density functional
    • Vydrov OA, Van Voorhis T. Implementation and assessment of a simple nonlocal van der Waals density functional. J Chem Phys 2010, 132:164113.
    • (2010) J Chem Phys , vol.132 , pp. 164113
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 112
    • 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.
    • (2007) J Phys Chem A , vol.111 , pp. 4862-4868
    • Antony, J.1    Grimme, S.2
  • 113
    • 31144454180 scopus 로고    scopus 로고
    • Semiempirical hybrid density functional with perturbative second-order correlation
    • Grimme S. Semiempirical hybrid density functional with perturbative second-order correlation. J Chem Phys 2006, 124:034108.
    • (2006) J Chem Phys , vol.124 , pp. 034108
    • Grimme, S.1
  • 114
    • 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
  • 115
    • 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
  • 116
    • 43449091558 scopus 로고    scopus 로고
    • Describing weak interactions of biomolecules with dispersion-corrected density functional theory
    • Lin I, Rothlisberger U. Describing weak interactions of biomolecules with dispersion-corrected density functional theory. Phys Chem Chem Phys 2008, 10:2730-2734.
    • (2008) Phys Chem Chem Phys , vol.10 , pp. 2730-2734
    • Lin, I.1    Rothlisberger, U.2
  • 117
    • 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 Nonconvalent 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 Nonconvalent Interactions. J Chem Theor Comput 2011, 7:291-309.
    • (2011) J Chem Theor Comput , vol.7 , pp. 291-309
    • Goerigk, L.1    Grimme, S.2
  • 118
    • 0242593713 scopus 로고    scopus 로고
    • Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
    • Tao J, Perdew JP, Staroverov VN, Scuseria GE. Climbing the Density Functional Ladder: Nonempirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids. Phys Rev Lett 2003, 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
  • 119
    • 22744441344 scopus 로고    scopus 로고
    • Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
    • Zhao Y, Truhlar DG. 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
  • 120
    • 58149147157 scopus 로고    scopus 로고
    • Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics
    • Karton A, Tarnopolsky A, Lamere JF, Schatz GC, Martin JML. Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics. J Phys Chem A 2008, 112:12868-12886.
    • (2008) J Phys Chem A , vol.112 , pp. 12868-12886
    • Karton, A.1    Tarnopolsky, A.2    Lamere, J.F.3    Schatz, G.C.4    Martin, J.M.L.5
  • 121
    • 70349944517 scopus 로고    scopus 로고
    • Noncovalent Metal-Metal Interactions: The Crucial Role of London Dispersion in a Bimetallic Indenyl System
    • Schwabe T, Grimme S, Djukic JP. Noncovalent Metal-Metal Interactions: The Crucial Role of London Dispersion in a Bimetallic Indenyl System. J Am Chem Soc 2009, 131:14156-14157.
    • (2009) J Am Chem Soc , vol.131 , pp. 14156-14157
    • Schwabe, T.1    Grimme, S.2    Djukic, J.P.3
  • 122
    • 77949383325 scopus 로고    scopus 로고
    • The Crucial Role of Dispersion of Nonbridged Binuclear Os?Cr and Os?W Adducts
    • Grimme S, Djukic JP. The Crucial Role of Dispersion of Nonbridged Binuclear Os?Cr and Os?W Adducts. Inorg Chem 2010, 49:2911-2919.
    • (2010) Inorg Chem , vol.49 , pp. 2911-2919
    • Grimme, S.1    Djukic, J.P.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.