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Volumn 47, Issue 11, 2014, Pages 3217-3224

Minimizing density functional failures for non-covalent interactions beyond van der Waals complexes

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL MODEL; MOLECULAR DYNAMICS;

EID: 84908003533     PISSN: 00014842     EISSN: 15204898     Source Type: Journal    
DOI: 10.1021/ar400303a     Document Type: Article
Times cited : (57)

References (61)
  • 1
    • 0037192517 scopus 로고    scopus 로고
    • Crystal Engineering: From Structure to Function
    • Hollingsworth, M. D. Crystal Engineering: From Structure to Function Science 2002, 295, 2410-2413
    • (2002) Science , vol.295 , pp. 2410-2413
    • Hollingsworth, M.D.1
  • 2
    • 14544274054 scopus 로고    scopus 로고
    • Stabilization Energies of the Hydrogen-Bonded and Stacked Structures of Nucleic Acid Base Pairs in the Crystal Geometries of CG, AT, and AC DNA Steps and in the NMR Geometry of the 5′-d(GCGAAGC)-3′ Hairpin: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels
    • Dabkowska, I.; Gonzalez, H. V.; Jurecka, P.; Hobza, P. Stabilization Energies of the Hydrogen-Bonded and Stacked Structures of Nucleic Acid Base Pairs in the Crystal Geometries of CG, AT, and AC DNA Steps and in the NMR Geometry of the 5′-d(GCGAAGC)-3′ Hairpin: Complete Basis Set Calculations at the MP2 and CCSD(T) Levels J. Phys. Chem. A 2005, 109, 1131-1136
    • (2005) J. Phys. Chem. A , vol.109 , pp. 1131-1136
    • Dabkowska, I.1    Gonzalez, H.V.2    Jurecka, P.3    Hobza, P.4
  • 3
    • 0023176681 scopus 로고
    • Determinants of a Protein Fold: Unique Features of the Globin Amino Acid Sequences
    • Bashford, D.; Chothia, C.; Lesk, A. M. Determinants of a Protein Fold: Unique Features of the Globin Amino Acid Sequences J. Mol. Biol. 1987, 196, 199-216
    • (1987) J. Mol. Biol. , vol.196 , pp. 199-216
    • Bashford, D.1    Chothia, C.2    Lesk, A.M.3
  • 4
    • 33751155362 scopus 로고
    • Can London Dispersion Forces Be Stronger Than Dipole-Dipole Forces, Including Hydrogen Bonds?
    • Earles, T. T. Can London Dispersion Forces Be Stronger Than Dipole-Dipole Forces, Including Hydrogen Bonds? J. Chem. Educ. 1995, 72, 727
    • (1995) J. Chem. Educ. , vol.72 , pp. 727
    • Earles, T.T.1
  • 5
    • 34447137400 scopus 로고    scopus 로고
    • DNA Intercalators in Cancer Therapy: Organic and Inorganic Drugs and Their Spectroscopic Tools of Analysis
    • Wheate, N. J.; Brodie, C. R.; Collins, J. G.; Kemp, S.; Aldrich-Wright, J. R. DNA Intercalators in Cancer Therapy: Organic and Inorganic Drugs and Their Spectroscopic Tools of Analysis Mini Rev. Med. Chem. 2007, 7, 627-648
    • (2007) Mini Rev. Med. Chem. , vol.7 , pp. 627-648
    • Wheate, N.J.1    Brodie, C.R.2    Collins, J.G.3    Kemp, S.4    Aldrich-Wright, J.R.5
  • 6
    • 80052956160 scopus 로고    scopus 로고
    • Fluorescence Sensing of Caffeine in Water with Polysulfonated Pyrenes
    • Rochat, S.; Steinmann, S. N.; Corminboeuf, C.; Severin, K. Fluorescence Sensing of Caffeine in Water with Polysulfonated Pyrenes Chem. Commun. 2011, 47, 10584-10586
    • (2011) Chem. Commun. , vol.47 , pp. 10584-10586
    • Rochat, S.1    Steinmann, S.N.2    Corminboeuf, C.3    Severin, K.4
  • 8
    • 84860779059 scopus 로고    scopus 로고
    • Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT?
    • Steinmann, S. N.; Piemontesi, C.; Delachat, A.; Corminboeuf, C. Why are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT? J. Chem. Theory Comput. 2012, 8, 1629-1640
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 1629-1640
    • Steinmann, S.N.1    Piemontesi, C.2    Delachat, A.3    Corminboeuf, C.4
  • 9
    • 78149416203 scopus 로고    scopus 로고
    • Overcoming Systematic DFT Errors for Hydrocarbon Reaction Energies
    • Steinmann, S. N.; Wodrich, M. D.; Corminboeuf, C. Overcoming Systematic DFT Errors for Hydrocarbon Reaction Energies Theor. Chem. Acc. 2010, 127, 429-442
    • (2010) Theor. Chem. Acc. , vol.127 , pp. 429-442
    • Steinmann, S.N.1    Wodrich, M.D.2    Corminboeuf, C.3
  • 10
    • 37549004997 scopus 로고
    • Can (Semi)Local Density Functional Theory Account for the London Dispersion Forces?
    • Kristyan, 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
    • Kristyan, S.1    Pulay, P.2
  • 11
    • 4243476736 scopus 로고
    • A Density-Functional Study of van der Waals Forces: Rare Gas Diatomics
    • Perez-Jorda, J. M.; Becke, A. D. 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
    • Perez-Jorda, J.M.1    Becke, A.D.2
  • 12
    • 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
    • (1995) J. Comput. Chem. , vol.16 , pp. 1315-1325
    • Hobza, P.1    Šponer, J.2    Reschel, T.3
  • 13
    • 0001684777 scopus 로고    scopus 로고
    • Describing van der Waals Interaction in Diatomic Molecules with Generalized Gradient Approximations: The Role of the Exchange Functional
    • Zhang, Y.; Pan, W.; Yang, W. Describing van der Waals Interaction in Diatomic Molecules with Generalized Gradient Approximations: The Role of the Exchange Functional J. Chem. Phys. 1997, 107, 7921-7925
    • (1997) J. Chem. Phys. , vol.107 , pp. 7921-7925
    • Zhang, Y.1    Pan, W.2    Yang, W.3
  • 14
    • 0000659222 scopus 로고
    • Defining the Domain of Density Functionals: Charge-Transfer Complexes
    • Ruiz, E.; Salahub, D. R.; Vela, A. Defining the Domain of Density Functionals: Charge-Transfer Complexes J. Am. Chem. Soc. 1995, 117, 1141-1142
    • (1995) J. Am. Chem. Soc. , vol.117 , pp. 1141-1142
    • Ruiz, E.1    Salahub, D.R.2    Vela, A.3
  • 15
    • 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
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 2950-2958
    • Steinmann, S.N.1    Csonka, G.2    Corminboeuf, C.3
  • 16
    • 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
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 1990-2001
    • Steinmann, S.N.1    Corminboeuf, C.2
  • 17
    • 79551584281 scopus 로고    scopus 로고
    • A Generalized-Gradient Approximation Exchange Hole Model for Dispersion Coefficients
    • 044117
    • Steinmann, S. N.; Corminboeuf, C. A Generalized-Gradient Approximation Exchange Hole Model for Dispersion Coefficients J. Chem. Phys. 2011, 134 044117
    • (2011) J. Chem. Phys. , vol.134
    • Steinmann, S.N.1    Corminboeuf, C.2
  • 18
    • 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
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 3567-3577
    • Steinmann, S.N.1    Corminboeuf, C.2
  • 19
    • 79955756660 scopus 로고    scopus 로고
    • A Density Dependent Dispersion Correction
    • Steinmann, S. N.; Corminboeuf, C. A Density Dependent Dispersion Correction Chimia 2011, 65, 240-244
    • (2011) Chimia , vol.65 , pp. 240-244
    • Steinmann, S.N.1    Corminboeuf, C.2
  • 20
    • 84869042780 scopus 로고    scopus 로고
    • Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics
    • Steinmann, S. N.; Corminboeuf, C. Exploring the Limits of Density Functional Approximations for Interaction Energies of Molecular Precursors to Organic Electronics J. Chem. Theory Comput. 2012, 8, 4305-4316
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 4305-4316
    • Steinmann, S.N.1    Corminboeuf, C.2
  • 21
    • 84875674943 scopus 로고    scopus 로고
    • Density Functional Theory with London Dispersion Corrections
    • Grimme, S. Density Functional Theory with London Dispersion Corrections Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2011, 1, 211-228
    • (2011) Wiley Interdiscip. Rev.: Comput. Mol. Sci. , vol.1 , pp. 211-228
    • Grimme, S.1
  • 22
    • 84866983386 scopus 로고    scopus 로고
    • Advances and Challenges in Treating van der Waals Dispersion Forces in Density Functional Theory
    • 120901
    • Klimes, J.; Michaelides, A. Advances and Challenges in Treating van der Waals Dispersion Forces in Density Functional Theory J. Chem. Phys. 2012, 137 120901
    • (2012) J. Chem. Phys. , vol.137
    • Klimes, J.1    Michaelides, A.2
  • 23
    • 23444462078 scopus 로고    scopus 로고
    • A Post-Hartree-Fock Model of Intermolecular Interactions
    • 024101
    • 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
    • Johnson, E.R.1    Becke, A.D.2
  • 24
    • 61349180195 scopus 로고    scopus 로고
    • Accurate Molecular van der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
    • 073005
    • 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
    • Tkatchenko, A.1    Scheffler, M.2
  • 25
    • 72449139073 scopus 로고    scopus 로고
    • Density Functional Method Including Weak Interactions: Dispersion Coefficients Based on the Local Response Approximation
    • 224104
    • 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
    • Sato, T.1    Nakai, H.2
  • 26
    • 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
    • 154104
    • Grimme, S.; Anthony, 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
    • Grimme, S.1    Anthony, J.2    Ehrlich, S.3    Krieg, H.4
  • 27
    • 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
  • 28
    • 33748591851 scopus 로고    scopus 로고
    • Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals
    • Wodrich, M. D.; Corminboeuf, C.; Schleyer, P. v. R. Systematic Errors in Computed Alkane Energies Using B3LYP and Other Popular DFT Functionals Org. Lett. 2006, 8, 3631-3634
    • (2006) Org. Lett. , vol.8 , pp. 3631-3634
    • Wodrich, M.D.1    Corminboeuf, C.2    Schleyer, P.V.R.3
  • 30
    • 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
    • (2007) Angew. Chem., Int. Ed. , vol.46 , pp. 4217-4219
    • Schreiner, P.R.1
  • 31
    • 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
    • (2006) Org. Lett. , vol.8 , pp. 3635-3638
    • Schreiner, P.R.1    Fokin, A.A.2    Pascal, R.A.3    De Meijere, A.4
  • 32
    • 33846304239 scopus 로고    scopus 로고
    • A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry
    • Zhao, Y.; Truhlar, D. G. A Density Functional That Accounts for Medium-Range Correlation Energies in Organic Chemistry Org. Lett. 2006, 8, 5753-5755
    • (2006) Org. Lett. , vol.8 , pp. 5753-5755
    • Zhao, Y.1    Truhlar, D.G.2
  • 33
    • 57049167560 scopus 로고    scopus 로고
    • Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes
    • Wodrich, M. D.; Jana, D. F.; Schleyer, P. v. R.; Corminboeuf, C. Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes J. Phys. Chem. A 2008, 112, 11495-11500
    • (2008) J. Phys. Chem. A , vol.112 , pp. 11495-11500
    • Wodrich, M.D.1    Jana, D.F.2    Schleyer, P.V.R.3    Corminboeuf, C.4
  • 34
    • 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
  • 35
    • 36649034234 scopus 로고    scopus 로고
    • Parametrization of an Empirical Correction Term to Density Functional Theory for an Accurate Description of π-Stacking Interactions in Nucleic Acids
    • Ducere, J.-M.; Cavallo, L. Parametrization of an Empirical Correction Term to Density Functional Theory for an Accurate Description of π-Stacking Interactions in Nucleic Acids J. Phys. Chem. B 2007, 111, 13124-13134
    • (2007) J. Phys. Chem. B , vol.111 , pp. 13124-13134
    • Ducere, J.-M.1    Cavallo, L.2
  • 36
    • 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
    • (1984) J. Chem. Phys. , vol.80 , pp. 3726-3741
    • Tang, K.T.1    Toennies, J.P.2
  • 37
    • 0001553329 scopus 로고
    • Bonded-Atom Fragments for Describing Molecular Charge Densities
    • Hirshfeld, F. L. Bonded-Atom Fragments for Describing Molecular Charge Densities Theor. Chem. Acc. 1977, 44, 129-138
    • (1977) Theor. Chem. Acc. , vol.44 , pp. 129-138
    • Hirshfeld, F.L.1
  • 38
    • 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
  • 39
    • 34547554568 scopus 로고    scopus 로고
    • A Post-Hartree-Fock Model of Intermolecular Interactions: Inclusion of Higher-Order Corrections
    • 174104
    • 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
    • (2006) J. Chem. Phys. , vol.124
    • Johnson, E.R.1    Becke, A.D.2
  • 40
    • 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
  • 45
    • 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
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 1580-1591
    • Risthaus, T.1    Grimme, S.2
  • 46
    • 66049159363 scopus 로고    scopus 로고
    • Efficient Computation of the Dispersion Interaction with Density-Functional Theory
    • 042510
    • Kong, J.; Gan, Z.; Proynov, E.; Freindorf, M.; Furlani, T. R. Efficient Computation of the Dispersion Interaction with Density-Functional Theory Phys. Rev. A 2009, 79 042510
    • (2009) Phys. Rev. A , vol.79
    • Kong, J.1    Gan, Z.2    Proynov, E.3    Freindorf, M.4    Furlani, T.R.5
  • 47
    • 84872918496 scopus 로고    scopus 로고
    • Self-Consistent Field Treatment and Analytical Energy Gradient of Local Response Dispersion Method
    • Ibakata, T.; Sato, T.; Nakai, H. Self-Consistent Field Treatment and Analytical Energy Gradient of Local Response Dispersion Method Int. J. Quantum Chem. 2013, 113, 257-262
    • (2013) Int. J. Quantum Chem. , vol.113 , pp. 257-262
    • Ibakata, T.1    Sato, T.2    Nakai, H.3
  • 48
    • 34648834821 scopus 로고    scopus 로고
    • Van der Waals Density Functional: Self-Consistent Potential and the Nature of the van der Waals Bond
    • 125112
    • Thonhauser, T.; Cooper, V. R.; Li, S.; Puzder, A.; Hyldgaard, P.; Langreth, D. C. Van der Waals Density Functional: Self-Consistent Potential and the Nature of the van der Waals Bond Phys. Rev. B 2007, 76 125112
    • (2007) Phys. Rev. B , vol.76
    • Thonhauser, T.1    Cooper, V.R.2    Li, S.3    Puzder, A.4    Hyldgaard, P.5    Langreth, D.C.6
  • 49
    • 79957855711 scopus 로고    scopus 로고
    • Noloco: An Efficient Implementation of van der Waals Density Functionals Based on a Monte-Carlo Integration Technique
    • Nabok, D.; Puschnig, P.; Ambrosch-Draxl, C. noloco: An Efficient Implementation of van der Waals Density Functionals Based on a Monte-Carlo Integration Technique Comput. Phys. Commun. 2011, 182, 1657-1662
    • (2011) Comput. Phys. Commun. , vol.182 , pp. 1657-1662
    • Nabok, D.1    Puschnig, P.2    Ambrosch-Draxl, C.3
  • 50
    • 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
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 3866-3871
    • Hujo, W.1    Grimme, S.2
  • 51
    • 84904786943 scopus 로고    scopus 로고
    • How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?
    • submitted for publication
    • Bremond, E.; Golubev, N.; Steinmann, S. N.; Corminboeuf, C. How Important is Self-Consistency for the dDsC Density Dependent Dispersion Correction?. J. Chem. Phys. 2014, submitted for publication
    • (2014) J. Chem. Phys.
    • Bremond, E.1    Golubev, N.2    Steinmann, S.N.3    Corminboeuf, C.4
  • 54
    • 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
    • (2013) J. Comput. Chem. , vol.34 , pp. 1672-1685
    • Sure, R.1    Grimme, S.2
  • 55
    • 84879999064 scopus 로고    scopus 로고
    • A Caveat on SCC-DFTB and Noncovalent Interactions Involving Sulfur Atoms
    • Petraglia, R.; Corminboeuf, C. A Caveat on SCC-DFTB and Noncovalent Interactions Involving Sulfur Atoms J. Chem. Theory Comput. 2013, 9, 3020-3025
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 3020-3025
    • Petraglia, R.1    Corminboeuf, C.2
  • 58
    • 79952584870 scopus 로고    scopus 로고
    • Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene-Tetracyanoquinodimethane (TTF-TCNQ) as a Model Case
    • Sini, G.; Sears, J. S.; Brédas, J.-L. Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene-Tetracyanoquinodimethane (TTF-TCNQ) as a Model Case J. Chem. Theory Comput. 2011, 7, 602-609
    • (2011) J. Chem. Theory Comput. , vol.7 , pp. 602-609
    • Sini, G.1    Sears, J.S.2    Brédas, J.-L.3
  • 59
    • 0030197702 scopus 로고    scopus 로고
    • Charge-Transfer Complexes: Stringent Tests for Widely Used Density Functionals
    • Ruiz, E.; Salahub, D. R.; Vela, A. Charge-Transfer Complexes: Stringent Tests for Widely Used Density Functionals J. Phys. Chem. 1996, 100, 12265-12276
    • (1996) J. Phys. Chem. , vol.100 , pp. 12265-12276
    • Ruiz, E.1    Salahub, D.R.2    Vela, A.3
  • 60
    • 79957614216 scopus 로고    scopus 로고
    • Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods
    • Steinmann, S. N.; Corminboeuf, C.; Wu, W.; Mo, Y. Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods J. Phys. Chem. A 2011, 115, 5467-5477
    • (2011) J. Phys. Chem. A , vol.115 , pp. 5467-5477
    • Steinmann, S.N.1    Corminboeuf, C.2    Wu, W.3    Mo, Y.4
  • 61
    • 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
    • (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


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