메뉴 건너뛰기




Volumn 1021, Issue , 2013, Pages 70-83

Hexamers and witchamers: Which hex do you choose?

Author keywords

Argon; Dispersion; Hexamer; Intermolecular; Polarization; Water

Indexed keywords


EID: 84884983938     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2013.06.030     Document Type: Article
Times cited : (16)

References (163)
  • 3
    • 70350067602 scopus 로고    scopus 로고
    • Chemical interactions and their role in the microphase separation of block copolymer thin film
    • Farrell R.A., Fitzgerald T.G., Borah D., Holmes J.D., Morris M.A. Chemical interactions and their role in the microphase separation of block copolymer thin film. Int. J. Mol. Sci. 2009, 10:3671-3712.
    • (2009) Int. J. Mol. Sci. , vol.10 , pp. 3671-3712
    • Farrell, R.A.1    Fitzgerald, T.G.2    Borah, D.3    Holmes, J.D.4    Morris, M.A.5
  • 4
    • 38749089041 scopus 로고    scopus 로고
    • Intermolecular forces and the glass transition
    • Hall R.W., Wolynes P.G. Intermolecular forces and the glass transition. J. Phys. Chem. B 2008, 112:301-312.
    • (2008) J. Phys. Chem. B , vol.112 , pp. 301-312
    • Hall, R.W.1    Wolynes, P.G.2
  • 5
    • 77951100660 scopus 로고    scopus 로고
    • Influence of polarization on structural, thermodynamic, and dynamic properties of ionic liquids obtained from molecular dynamics simulations
    • Bedrov D., Borodin O., Li Z., Smith G.D. Influence of polarization on structural, thermodynamic, and dynamic properties of ionic liquids obtained from molecular dynamics simulations. J. Phys. Chem. B 2010, 114:4984-4997.
    • (2010) J. Phys. Chem. B , vol.114 , pp. 4984-4997
    • Bedrov, D.1    Borodin, O.2    Li, Z.3    Smith, G.D.4
  • 6
    • 0000306150 scopus 로고
    • Many-body dispersion forces of polarizable clusters and liquids
    • Cao J., Berne B.J. Many-body dispersion forces of polarizable clusters and liquids. J. Chem. Phys. 1992, 97:8628-8636.
    • (1992) J. Chem. Phys. , vol.97 , pp. 8628-8636
    • Cao, J.1    Berne, B.J.2
  • 7
    • 51749095229 scopus 로고    scopus 로고
    • Intermolecular forces in an ionic liquid ([Mmim][C]) versus those in a typical salt (NaCl)
    • Zahn S., Uhlig F., Thar J., Spickermann C., Kirchner B. Intermolecular forces in an ionic liquid ([Mmim][C]) versus those in a typical salt (NaCl). Angew. Chem. 2008, 47:3639-3641.
    • (2008) Angew. Chem. , vol.47 , pp. 3639-3641
    • Zahn, S.1    Uhlig, F.2    Thar, J.3    Spickermann, C.4    Kirchner, B.5
  • 8
    • 36449007707 scopus 로고
    • The structure of the water trimer from ab initio calculations
    • Xantheas S.S., Dunning T.H. The structure of the water trimer from ab initio calculations. J. Chem. Phys. 1993, 98:8037-8040.
    • (1993) J. Chem. Phys. , vol.98 , pp. 8037-8040
    • Xantheas, S.S.1    Dunning, T.H.2
  • 9
    • 0348031808 scopus 로고
    • n, n=1-6. II. Analysis of many-body interactions
    • n, n=1-6. II. Analysis of many-body interactions. J. Chem. Phys. 1994, 100:7523-7534.
    • (1994) J. Chem. Phys. , vol.100 , pp. 7523-7534
    • Xantheas, S.S.1
  • 10
    • 0031273937 scopus 로고    scopus 로고
    • Contribution of many-body terms to the energy for small water clusters: a comparison of ab initio calculations and accurate model potentials
    • Hodges M.P., Stone A.J., Xantheas S.S. Contribution of many-body terms to the energy for small water clusters: a comparison of ab initio calculations and accurate model potentials. J. Phys. Chem. A 1997, 101:9163-9168.
    • (1997) J. Phys. Chem. A , vol.101 , pp. 9163-9168
    • Hodges, M.P.1    Stone, A.J.2    Xantheas, S.S.3
  • 11
    • 0034662896 scopus 로고    scopus 로고
    • Cooperativity and hydrogen bonding network in water clusters
    • Xantheas S.S. Cooperativity and hydrogen bonding network in water clusters. Chem. Phys. 2000, 258:225-231.
    • (2000) Chem. Phys. , vol.258 , pp. 225-231
    • Xantheas, S.S.1
  • 12
    • 33748851321 scopus 로고    scopus 로고
    • Interaction potentials for water from accurate cluster calculations
    • Xantheas S.S. Interaction potentials for water from accurate cluster calculations. Struct. Bonding 2005, 116:119-148.
    • (2005) Struct. Bonding , vol.116 , pp. 119-148
    • Xantheas, S.S.1
  • 13
    • 0034600253 scopus 로고    scopus 로고
    • Hydrogen bonding in DNA base pairs: reconciliation of theory and experiment
    • Guerra C.F., Bickelhaupt F.M., Snijders J.G., Baerends E.J. Hydrogen bonding in DNA base pairs: reconciliation of theory and experiment. J. Am. Chem. Soc. 2000, 122:4117-4128.
    • (2000) J. Am. Chem. Soc. , vol.122 , pp. 4117-4128
    • Guerra, C.F.1    Bickelhaupt, F.M.2    Snijders, J.G.3    Baerends, E.J.4
  • 14
    • 9944235885 scopus 로고    scopus 로고
    • Highly accurate coupled cluster potential energy curves for the benzene dimer: sandwich, T-shaped, and parallel-displaced configurations
    • Sinnokrot M.O., Sherrill C.D. Highly accurate coupled cluster potential energy curves for the benzene dimer: sandwich, T-shaped, and parallel-displaced configurations. J. Phys. Chem. A 2004, 104:10200-10207.
    • (2004) J. Phys. Chem. A , vol.104 , pp. 10200-10207
    • Sinnokrot, M.O.1    Sherrill, C.D.2
  • 15
    • 33846588840 scopus 로고    scopus 로고
    • Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer
    • Slipchenko L.V., Gordon M.S. Electrostatic energy in the effective fragment potential method: theory and application to benzene dimer. J. Comput. Chem. 2007, 28:276-291.
    • (2007) J. Comput. Chem. , vol.28 , pp. 276-291
    • Slipchenko, L.V.1    Gordon, M.S.2
  • 16
    • 46349109795 scopus 로고    scopus 로고
    • Modeling π-π interactions with the effective fragment potential method: the benzene dimer and substituents
    • Smith T., Slipchenko L.V., Gordon M.S. Modeling π-π interactions with the effective fragment potential method: the benzene dimer and substituents. J. Phys. Chem. A 2008, 112:5286-5294.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 5286-5294
    • Smith, T.1    Slipchenko, L.V.2    Gordon, M.S.3
  • 17
    • 63849190874 scopus 로고    scopus 로고
    • Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study
    • Slipchenko L.V., Gordon M.S. Water-benzene interactions: an effective fragment potential and correlated quantum chemistry study. J. Phys. Chem. A 2009, 113:2092-2102.
    • (2009) J. Phys. Chem. A , vol.113 , pp. 2092-2102
    • Slipchenko, L.V.1    Gordon, M.S.2
  • 18
    • 77951096343 scopus 로고    scopus 로고
    • Accurate correlated calculation of the intermolecular potential surface in the coronene dimer
    • Janowski T., Ford A.R., Pulay P. Accurate correlated calculation of the intermolecular potential surface in the coronene dimer. Mol. Phys. 2010, 108:249-257.
    • (2010) Mol. Phys. , vol.108 , pp. 249-257
    • Janowski, T.1    Ford, A.R.2    Pulay, P.3
  • 20
    • 0011711514 scopus 로고
    • Multipolar expansion for the non-additive third-order interaction energy of three atoms
    • Bell R.J. Multipolar expansion for the non-additive third-order interaction energy of three atoms. J. Phys. B 1970, 3:751-762.
    • (1970) J. Phys. B , vol.3 , pp. 751-762
    • Bell, R.J.1
  • 21
    • 0028762354 scopus 로고
    • Anion polarization and the stability of layered structures in MX2 systems
    • Wilson M., Madden P.A. Anion polarization and the stability of layered structures in MX2 systems. J. Phys. Condes. Matter 1994, 6:159-170.
    • (1994) J. Phys. Condes. Matter , vol.6 , pp. 159-170
    • Wilson, M.1    Madden, P.A.2
  • 22
    • 84990115113 scopus 로고
    • One or several pioneers? The discovery of noble-gas compounds
    • Laszlo P., Schrobilgen G.J. One or several pioneers? The discovery of noble-gas compounds. Angew. Chem. Int. Ed. Engl. 1988, 27:479-489.
    • (1988) Angew. Chem. Int. Ed. Engl. , vol.27 , pp. 479-489
    • Laszlo, P.1    Schrobilgen, G.J.2
  • 23
    • 85047697575 scopus 로고    scopus 로고
    • Novel simulation model for many-body multipole dispersion interactions
    • Van Der Hoef M.A., Madden P.A. Novel simulation model for many-body multipole dispersion interactions. Mol. Phys. 1998, 94:417-433.
    • (1998) Mol. Phys. , vol.94 , pp. 417-433
    • Van Der Hoef, M.A.1    Madden, P.A.2
  • 24
    • 84987133653 scopus 로고
    • A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation
    • Kitaura K., Morokuma K. A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation. Int. J. Quant. Chem. 1976, 10:325-340.
    • (1976) Int. J. Quant. Chem. , vol.10 , pp. 325-340
    • Kitaura, K.1    Morokuma, K.2
  • 25
    • 33847088301 scopus 로고
    • The origin of hydrogen bonding. An energy decomposition study
    • Umeyama H., Morokuma K. The origin of hydrogen bonding. An energy decomposition study. J. Am. Chem. Soc. 1977, 99:1316-1332.
    • (1977) J. Am. Chem. Soc. , vol.99 , pp. 1316-1332
    • Umeyama, H.1    Morokuma, K.2
  • 26
    • 6944251055 scopus 로고
    • Note on the approximation treatment for many-electron systems
    • Moller C., Plesset M.S. Note on the approximation treatment for many-electron systems. Phys. Rev. 1934, 46:618-622.
    • (1934) Phys. Rev. , vol.46 , pp. 618-622
    • Moller, C.1    Plesset, M.S.2
  • 28
    • 33746614482 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
    • Dunning T.H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 1989, 90:1007-1023.
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
    • Dunning, T.H.1
  • 29
    • 36449006587 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon
    • Woon D.E., Dunning T.H. Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon. J. Chem. Phys. 1995, 103:4572-4585.
    • (1995) J. Chem. Phys. , vol.103 , pp. 4572-4585
    • Woon, D.E.1    Dunning, T.H.2
  • 30
    • 0008025258 scopus 로고
    • Wave mechanics of an atom with a non-coulomb central field. III. Term values and intensities in series in optical spectra
    • Hartree D.R. Wave mechanics of an atom with a non-coulomb central field. III. Term values and intensities in series in optical spectra. Proc. Cambridge Philos. Soc. 1928, 24:426-437.
    • (1928) Proc. Cambridge Philos. Soc. , vol.24 , pp. 426-437
    • Hartree, D.R.1
  • 31
    • 84932819436 scopus 로고
    • The wave mechanics of an atom with a non-coulomb central field. II. Some results and discussion
    • Hartree D.R. The wave mechanics of an atom with a non-coulomb central field. II. Some results and discussion. Proc. Cambridge Philos. Soc. 1928, 24:111-132.
    • (1928) Proc. Cambridge Philos. Soc. , vol.24 , pp. 111-132
    • Hartree, D.R.1
  • 32
    • 84956767824 scopus 로고
    • The wave mechanics of an atom with a non-coulomb central field. I. Theory and methods
    • Hartree D.R. The wave mechanics of an atom with a non-coulomb central field. I. Theory and methods. Proc. Cambridge Philos. Soc. 1928, 24:89-110.
    • (1928) Proc. Cambridge Philos. Soc. , vol.24 , pp. 89-110
    • Hartree, D.R.1
  • 33
    • 34250926854 scopus 로고
    • Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems
    • Fock V. Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems. Z. Phys. 1930, 61:126-148.
    • (1930) Z. Phys. , vol.61 , pp. 126-148
    • Fock, V.1
  • 34
    • 0042977504 scopus 로고
    • Self-consistent field theory for open shells of electronic systems
    • Roothaan C.C.J. Self-consistent field theory for open shells of electronic systems. Rev. Mod. Phys. 1960, 32:179-185.
    • (1960) Rev. Mod. Phys. , vol.32 , pp. 179-185
    • Roothaan, C.C.J.1
  • 35
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg P., Kohn W. Inhomogeneous electron gas. Phys. Rev. 1964, 136:B864-B871.
    • (1964) Phys. Rev. , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 36
    • 0042113153 scopus 로고
    • Self-consistent equations including exchange and correlation effects
    • Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 1965, 140:A1133-A1138.
    • (1965) Phys. Rev. , vol.140
    • Kohn, W.1    Sham, L.J.2
  • 37
    • 19844383203 scopus 로고    scopus 로고
    • Jacob's ladder of density functional approximations for the exchange-correlation energy
    • American Institute of Physics, V. Doren, C.V. Alsenoy, O. Geerlings (Eds.)
    • Perdew J.P., Schmidt K. Jacob's ladder of density functional approximations for the exchange-correlation energy. Density Functional Theory and Its Applications to Materials 2001, 1-20. American Institute of Physics. V. Doren, C.V. Alsenoy, O. Geerlings (Eds.).
    • (2001) Density Functional Theory and Its Applications to Materials , pp. 1-20
    • Perdew, J.P.1    Schmidt, K.2
  • 38
    • 0001450702 scopus 로고
    • Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients
    • Lacks D.J., Gordon R.G. Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients. Phys. Rev. A 1993, 47:4681-4690.
    • (1993) Phys. Rev. A , vol.47 , pp. 4681-4690
    • Lacks, D.J.1    Gordon, R.G.2
  • 39
    • 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
  • 40
    • 84986461296 scopus 로고
    • Density functional theory and molecular clusters
    • Hobza P., Sponer 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    Sponer, J.2    Reschel, T.3
  • 41
    • 4243476736 scopus 로고
    • A density-functional study of van der Waals forces: rare gas diatomics
    • Perez-Jorda J., Becke A.D. A density-functional study of van der Waals forces: rare gas diatomics. Chem. Phys. Lett. 1995, 223:134-137.
    • (1995) Chem. Phys. Lett. , vol.223 , pp. 134-137
    • Perez-Jorda, J.1    Becke, A.D.2
  • 42
    • 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
  • 43
    • 10844235866 scopus 로고    scopus 로고
    • A density-functional study of the intermolecular interactions of benzene
    • Meijer E.J., Sprik M. A density-functional study of the intermolecular interactions of benzene. J. Chem. Phys. 1996, 105:8684-8689.
    • (1996) J. Chem. Phys. , vol.105 , pp. 8684-8689
    • Meijer, E.J.1    Sprik, M.2
  • 44
    • 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
  • 45
    • 0031250361 scopus 로고    scopus 로고
    • 2, CO) complexes using density functional theory: the importance of an accurate exchange-correlation energy density at high reduced density gradients
    • 2, CO) complexes using density functional theory: the importance of an accurate exchange-correlation energy density at high reduced density gradients. J. Phys. Chem. A 1997, 101:7818-7825.
    • (1997) J. Phys. Chem. A , vol.101 , pp. 7818-7825
    • Wesolowski, T.A.1    Parisel, O.2    Ellinger, Y.3    Weber, J.4
  • 46
    • 0034225404 scopus 로고    scopus 로고
    • Ab initio calculation of nonbonded interactions: are we there yet?
    • Rappe A.K., Bernstein E.R. Ab initio calculation of nonbonded interactions: are we there yet?. J. Phys. Chem. A 2000, 104:6117-6128.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 6117-6128
    • Rappe, A.K.1    Bernstein, E.R.2
  • 47
    • 0035281210 scopus 로고    scopus 로고
    • Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: assessing the PW91 model
    • Tsuzuki S., Luthi H.P. Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory: assessing the PW91 model. J. Chem. Phys. 2001, 114:3949-3957.
    • (2001) J. Chem. Phys. , vol.114 , pp. 3949-3957
    • Tsuzuki, S.1    Luthi, H.P.2
  • 48
    • 0037042667 scopus 로고    scopus 로고
    • A critical note on density functional theory studies on rare-gas dimers
    • van Mourik T., Gdanitz R.J. A critical note on density functional theory studies on rare-gas dimers. J. Chem. Phys. 2002, 116:9620-9623.
    • (2002) J. Chem. Phys. , vol.116 , pp. 9620-9623
    • van Mourik, T.1    Gdanitz, R.J.2
  • 49
    • 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
  • 50
    • 46049088279 scopus 로고    scopus 로고
    • Performance of B3LYP density functional methods for a large set of organic molecules
    • Tirado-Rives J., Jorgensen W.L. Performance of B3LYP density functional methods for a large set of organic molecules. J. Chem. Theory Comput. 2008, 4:297-306.
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 297-306
    • Tirado-Rives, J.1    Jorgensen, W.L.2
  • 51
    • 65949102780 scopus 로고    scopus 로고
    • Dispersion-corrected DFT calculations on C60-porphyrin complexes
    • Liao M.-S., Watts J.D., Huang M.-J. Dispersion-corrected DFT calculations on C60-porphyrin complexes. J. Phys. Chem. Chem. Phys. 2009, 11:4365-4374.
    • (2009) J. Phys. Chem. Chem. Phys. , vol.11 , pp. 4365-4374
    • Liao, M.-S.1    Watts, J.D.2    Huang, M.-J.3
  • 53
    • 29544443186 scopus 로고    scopus 로고
    • Binding energy curves from nonempirical density functionals II. van der waals bonds in rare-gas and alkaline-earth diatomics
    • Ruzsinszky A., Perdew J.P., Csonka G.I. Binding energy curves from nonempirical density functionals II. van der waals bonds in rare-gas and alkaline-earth diatomics. J. Phys. Chem. A 2005, 109:11015-11021.
    • (2005) J. Phys. Chem. A , vol.109 , pp. 11015-11021
    • Ruzsinszky, A.1    Perdew, J.P.2    Csonka, G.I.3
  • 54
    • 0041684229 scopus 로고
    • Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures
    • Hobza P., Zahradnik R. Intermolecular interactions between medium-sized systems. Nonempirical and empirical calculations of interaction energies. Successes and failures. Chem. Rev. 1988, 88:871-897.
    • (1988) Chem. Rev. , vol.88 , pp. 871-897
    • Hobza, P.1    Zahradnik, R.2
  • 55
    • 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
  • 56
    • 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
  • 57
    • 0035891306 scopus 로고    scopus 로고
    • Towards extending the applicability of density functional theory to weakly bound systems
    • Wu X., Vargas M.C., Nayak S., Lotrich V., Scoles G. Towards extending the applicability of density functional theory to weakly bound systems. J. Chem. Phys. 2001, 115:8748-8757.
    • (2001) J. Chem. Phys. , vol.115 , pp. 8748-8757
    • Wu, X.1    Vargas, M.C.2    Nayak, S.3    Lotrich, V.4    Scoles, G.5
  • 58
    • 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
  • 59
    • 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
  • 60
    • 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
  • 61
    • 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 D.R. Density functional theory augmented with an empirical dispersion term. Interaction energies and geometries of 80 noncovalent complexes compared with Ab Initio quantum mechanics calculations. J. Comput. Chem. 2007, 28:555-569.
    • (2007) J. Comput. Chem. , vol.28 , pp. 555-569
    • Jurecka, P.1    Cerny, J.2    Hobza, P.3    Salahub, D.R.4
  • 62
    • 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, 132:154104/1-154104/19.
    • (2010) J. Chem. Phys. , vol.132
    • Grimme, S.1    Antony, J.2    Ehrlich, S.3    Krieg, H.4
  • 63
    • 19644400832 scopus 로고    scopus 로고
    • Optimization of effective atom centered potentials for London dispersion forces in density functional theory
    • von Lilienfeld O.A., Tavernelli I., Rothlisberger U. Optimization of effective atom centered potentials for London dispersion forces in density functional theory. Phys. Rev. Lett. 2004, 93:153004/1-153004/4.
    • (2004) Phys. Rev. Lett. , vol.93
    • von Lilienfeld, O.A.1    Tavernelli, I.2    Rothlisberger, U.3
  • 64
    • 33344455992 scopus 로고    scopus 로고
    • Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory
    • von Lilienfeld O.A., Tavernelli I., Rothlisberger U. Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory. Phys. Rev. B 2005, 71:195119/1-195119/7.
    • (2005) Phys. Rev. B , vol.71
    • von Lilienfeld, O.A.1    Tavernelli, I.2    Rothlisberger, U.3
  • 65
    • 34347390658 scopus 로고    scopus 로고
    • Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: elements H, C, N, O, He, Ne, Ar, and Kr
    • Lin I.-C., Coutinho-Neto M.D., Felsenheimer C., von Lilienfeld O.A., Tavernelli I., Rothlisberger U. Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: elements H, C, N, O, He, Ne, Ar, and Kr. Phys. Rev. B 2007, 75:205131/1-205131/5.
    • (2007) Phys. Rev. B , vol.75
    • Lin, I.-C.1    Coutinho-Neto, M.D.2    Felsenheimer, C.3    von Lilienfeld, O.A.4    Tavernelli, I.5    Rothlisberger, U.6
  • 66
    • 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 G.A. 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, 445:348-353.
    • (2008) Chem. Phys. Lett. , vol.445 , pp. 348-353
    • DiLabio, G.A.1
  • 67
    • 55949104039 scopus 로고    scopus 로고
    • Interactions in large, polyaromatic hydrocarbon dimers: application of density functional theory with dispersion corrections
    • Mackie I.D., DiLabio G.A. Interactions in large, polyaromatic hydrocarbon dimers: application of density functional theory with dispersion corrections. J. Phys. Chem. A 2008, 112:10968-10976.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 10968-10976
    • Mackie, I.D.1    DiLabio, G.A.2
  • 69
    • 84863609102 scopus 로고    scopus 로고
    • A (Nearly) universally applicable method for modeling noncovalent interactions using B3LYP
    • Torres E., DiLabio G.A. A (Nearly) universally applicable method for modeling noncovalent interactions using B3LYP. J. Phys. Chem. Lett. 2012, 3:1738-1744.
    • (2012) J. Phys. Chem. Lett. , vol.3 , pp. 1738-1744
    • Torres, E.1    DiLabio, G.A.2
  • 70
    • 1542297780 scopus 로고    scopus 로고
    • The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
    • Xu X., Goddard W.A. The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties. Proc. Natl. Acad. Sci. USA 2004, 101:2673-2677.
    • (2004) Proc. Natl. Acad. Sci. USA , vol.101 , pp. 2673-2677
    • Xu, X.1    Goddard, W.A.2
  • 71
    • 33748758031 scopus 로고    scopus 로고
    • Assessment of model chemistries for noncovalent interactions
    • Zhao Y., Truhlar D.G. Assessment of model chemistries for noncovalent interactions. J. Comput. Chem. Theory Comput. 2006, 2:1009-1018.
    • (2006) J. Comput. Chem. Theory Comput. , vol.2 , pp. 1009-1018
    • Zhao, Y.1    Truhlar, D.G.2
  • 72
    • 33845328066 scopus 로고    scopus 로고
    • A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
    • Zhao Y., Truhlar D.G. A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions. J. Phys. Chem. A 2006, 125:194101/1-194101/18.
    • (2006) J. Phys. Chem. A , vol.125
    • Zhao, Y.1    Truhlar, D.G.2
  • 73
    • 43049141516 scopus 로고    scopus 로고
    • The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
    • Zhao Y., Truhlar D.G. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor. Chem. Acc. 2008, 120:215-241.
    • (2008) Theor. Chem. Acc. , vol.120 , pp. 215-241
    • Zhao, Y.1    Truhlar, D.G.2
  • 74
    • 58149236927 scopus 로고    scopus 로고
    • Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions
    • Zhao Y., Truhlar D.G. Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions. J. Chem. Theory Comput. 2008, 4:1849-1868.
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 1849-1868
    • Zhao, Y.1    Truhlar, D.G.2
  • 75
    • 40149109196 scopus 로고    scopus 로고
    • Systematic optimization of long-range corrected hybrid density functionals
    • Chai J.-D., Head-Gordon M. Systematic optimization of long-range corrected hybrid density functionals. J. Chem. Phys. 2008, 128:084106/1-084106/15.
    • (2008) J. Chem. Phys. , vol.128
    • Chai, J.-D.1    Head-Gordon, M.2
  • 76
    • 0035134013 scopus 로고    scopus 로고
    • Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions
    • Williams H.L., Chabalowski C.F. Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions. J. Chem. Phys. A 2001, 105:646-659.
    • (2001) J. Chem. Phys. A , vol.105 , pp. 646-659
    • Williams, H.L.1    Chabalowski, C.F.2
  • 77
    • 0037136182 scopus 로고    scopus 로고
    • Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory
    • Hesselmann A., Jansen G. Intermolecular induction and exchange-induction energies from coupled-perturbed Kohn-Sham density functional theory. Chem. Phys. Lett. 2002, 362:319-325.
    • (2002) Chem. Phys. Lett. , vol.362 , pp. 319-325
    • Hesselmann, A.1    Jansen, G.2
  • 78
    • 0037052557 scopus 로고    scopus 로고
    • Intermolecular forces from asymptotically corrected density functional description of monomers
    • Misquitta A.J., Szalewicz K. Intermolecular forces from asymptotically corrected density functional description of monomers. Chem. Phys. Lett. 2002, 357:301-306.
    • (2002) Chem. Phys. Lett. , vol.357 , pp. 301-306
    • Misquitta, A.J.1    Szalewicz, K.2
  • 79
    • 0037427675 scopus 로고    scopus 로고
    • Intermolecular dispersion energies from time-dependent density functional theory
    • Hesselmann A., Jansen G. Intermolecular dispersion energies from time-dependent density functional theory. Chem. Phys. Lett. 2002, 367:778-784.
    • (2002) Chem. Phys. Lett. , vol.367 , pp. 778-784
    • Hesselmann, A.1    Jansen, G.2
  • 80
    • 0042386558 scopus 로고    scopus 로고
    • Dispersion energy from density-functional theory description of monomers
    • Misquitta A.J., Jeziorski B., Szalewicz K. Dispersion energy from density-functional theory description of monomers. Phys. Rev. Lett. 2003, 91:033201/1-033201/4.
    • (2003) Phys. Rev. Lett. , vol.91
    • Misquitta, A.J.1    Jeziorski, B.2    Szalewicz, K.3
  • 81
    • 33748771965 scopus 로고    scopus 로고
    • Potential Energy surface for the benzene dimer and perturbational analysis of π-π interactions
    • Podeszwa R., Bukowski R., Szalewicz K. Potential Energy surface for the benzene dimer and perturbational analysis of π-π interactions. J. Phys. Chem. A 2006, 110:10345-10354.
    • (2006) J. Phys. Chem. A , vol.110 , pp. 10345-10354
    • Podeszwa, R.1    Bukowski, R.2    Szalewicz, K.3
  • 82
    • 33746818153 scopus 로고    scopus 로고
    • Density-fitting method in symmetry-adapted perturbation theory based on Kohn-Sham description of monomers
    • Podeszwa R., Bukowski R., Szalewicz K. Density-fitting method in symmetry-adapted perturbation theory based on Kohn-Sham description of monomers. J. Chem. Theory Comput. 2006, 2:400-412.
    • (2006) J. Chem. Theory Comput. , vol.2 , pp. 400-412
    • Podeszwa, R.1    Bukowski, R.2    Szalewicz, K.3
  • 83
    • 77950164050 scopus 로고    scopus 로고
    • Accurate intermolecular interaction energies from a combination of MP2 and TDDFT response theory
    • Pitonak M., Hesselmann A. Accurate intermolecular interaction energies from a combination of MP2 and TDDFT response theory. J. Chem. Theory Comput. 2010, 6:168-178.
    • (2010) J. Chem. Theory Comput. , vol.6 , pp. 168-178
    • Pitonak, M.1    Hesselmann, A.2
  • 84
    • 5844302556 scopus 로고    scopus 로고
    • Van der Waals interactions in density-functional theory
    • Andersson Y., Langreth D.C., Lundqvist B.I. van der Waals interactions in density-functional theory. Phys. Rev. Lett. 1996, 76:102-105.
    • (1996) Phys. Rev. Lett. , vol.76 , pp. 102-105
    • Andersson, Y.1    Langreth, D.C.2    Lundqvist, B.I.3
  • 85
    • 0000352612 scopus 로고    scopus 로고
    • Constraint satisfaction in local and gradient susceptibility approximations: application to a van der Wasls density functional
    • Dobson J.F., Dinte B.P. Constraint satisfaction in local and gradient susceptibility approximations: application to a van der Wasls density functional. Phys. Rev. Lett. 1996, 76:1780-1783.
    • (1996) Phys. Rev. Lett. , vol.76 , pp. 1780-1783
    • Dobson, J.F.1    Dinte, B.P.2
  • 87
    • 34648834821 scopus 로고    scopus 로고
    • Van der Waals density functional: self-consistent potential and the nature of the van der Waals bond
    • Thonhauser T., Copper 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, 76:125112/1-125112/11.
    • (2007) Phys. Rev. B , vol.76
    • Thonhauser, T.1    Copper, V.R.2    Li, S.3    Puzder, A.4    Hyldgaard, P.5    Langreth, D.C.6
  • 88
    • 46749091693 scopus 로고    scopus 로고
    • Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set
    • Vydrov O.A., Wu Q., Van Voorhis T. Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set. J. Chem. Phys. 2008, 129:014106/1-014106/8.
    • (2008) J. Chem. Phys. , vol.129
    • Vydrov, O.A.1    Wu, Q.2    Van Voorhis, T.3
  • 89
    • 62549107034 scopus 로고    scopus 로고
    • Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism
    • Vydrov O.A., Van Voorhis T. Improving the accuracy of the nonlocal van der Waals density functional with minimal empiricism. J. Chem. Phys. 2009, 130:104105/1-104105/7.
    • (2009) J. Chem. Phys. , vol.130
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 90
    • 63649110419 scopus 로고    scopus 로고
    • An efficient algorithm for the density-functional theory treatment of dispersion interactions
    • Graefenstein J., Cremer D. An efficient algorithm for the density-functional theory treatment of dispersion interactions. J. Chem. Phys. 2009, 130:124105/1-124105/16.
    • (2009) J. Chem. Phys. , vol.130
    • Graefenstein, J.1    Cremer, D.2
  • 92
    • 77955383468 scopus 로고    scopus 로고
    • Van der Waals density functional: an appropriate exchange functional
    • Cooper V.R. Van der Waals density functional: an appropriate exchange functional. Phys. Rev. B. 2010, 81:161104/1-161104/4.
    • (2010) Phys. Rev. B. , vol.81
    • Cooper, V.R.1
  • 94
    • 84862206724 scopus 로고    scopus 로고
    • Benchmark assessment of the accuracy of several van der Waals density functionals
    • Vydrov O.A., Van Voorhis T. Benchmark assessment of the accuracy of several van der Waals density functionals. J. Chem. Theory Comput. 2012, 8:1929-1934.
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 1929-1934
    • Vydrov, O.A.1    Van Voorhis, T.2
  • 95
    • 11744364179 scopus 로고
    • Theory for the interactions between closed shell systems
    • Rae A.I.M. Theory for the interactions between closed shell systems. Chem. Phys. Lett. 1973, 18:574-577.
    • (1973) Chem. Phys. Lett. , vol.18 , pp. 574-577
    • Rae, A.I.M.1
  • 96
    • 34547984717 scopus 로고
    • Exchange energy between neon atoms
    • Conway A., Murrell J.N. Exchange energy between neon atoms. Mol. Phys. 1974, 27:873-878.
    • (1974) Mol. Phys. , vol.27 , pp. 873-878
    • Conway, A.1    Murrell, J.N.2
  • 97
    • 0010870376 scopus 로고
    • Calculated long-range interactions and low-energy scattering of argon-hydrogen
    • Wagner A.F., Das G., Wahl A.C. Calculated long-range interactions and low-energy scattering of argon-hydrogen. J. Chem. Phys. 1974, 60:1885-1891.
    • (1974) J. Chem. Phys. , vol.60 , pp. 1885-1891
    • Wagner, A.F.1    Das, G.2    Wahl, A.C.3
  • 98
    • 0000657451 scopus 로고
    • Simple but reliable method for the prediction of intermolecular potentials
    • Hepburn J., Scoles G., Penco R. 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
  • 99
    • 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
  • 100
    • 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, 131:224104/1-224104/12.
    • (2009) J. Chem. Phys. , vol.131
    • Sato, T.1    Nakai, H.2
  • 101
    • 78650639222 scopus 로고    scopus 로고
    • Local response dispersion method. II. Generalized multicenter interactions
    • Sato T., Nakai H. Local response dispersion method. II. Generalized multicenter interactions. J. Chem. Phys. 2010, 133:194101/1-194101/9.
    • (2010) J. Chem. Phys. , vol.133
    • Sato, T.1    Nakai, H.2
  • 102
    • 36149011366 scopus 로고
    • The influence of retardation on the London-van der Waals forces
    • Casimir H.B.G., Polder D. The influence of retardation on the London-van der Waals forces. Phys. Rev. 1948, 73:360-372.
    • (1948) Phys. Rev. , vol.73 , pp. 360-372
    • Casimir, H.B.G.1    Polder, D.2
  • 103
    • 33847723037 scopus 로고    scopus 로고
    • London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes
    • Gerber I.C., Angyan J.G. London dispersion forces by range-separated hybrid density functional with second order perturbational corrections: the case of rare gas complexes. J. Chem. Phys. 2007, 126:044103/1-044103/14.
    • (2007) J. Chem. Phys. , vol.126
    • Gerber, I.C.1    Angyan, J.G.2
  • 104
    • 65249109838 scopus 로고    scopus 로고
    • Van der Waals interactions in density-functional theory: rare-gas diatomics
    • Kannemann F.O., Becke A.D. Van der Waals interactions in density-functional theory: rare-gas diatomics. J. Chem. Theory Comput. 2009, 5:719-727.
    • (2009) J. Chem. Theory Comput. , vol.5 , pp. 719-727
    • Kannemann, F.O.1    Becke, A.D.2
  • 105
    • 18144405035 scopus 로고    scopus 로고
    • The X3LYP extended density functional accurately describes H-bonding but fails completely for stacking
    • Cerny 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
    • Cerny, J.1    Hobza, P.2
  • 106
    • 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
  • 107
    • 84655171824 scopus 로고    scopus 로고
    • Fragmentation methods: a route to accurate calculations on large systems
    • Gordon M.S., Fedorov D.G., Pruitt S.R., Slipchenko L.V. Fragmentation methods: a route to accurate calculations on large systems. Chem. Rev. 2012, 112:632-672.
    • (2012) Chem. Rev. , vol.112 , pp. 632-672
    • Gordon, M.S.1    Fedorov, D.G.2    Pruitt, S.R.3    Slipchenko, L.V.4
  • 108
    • 0038391194 scopus 로고
    • Stevens, Modeling the Hydrogen Bond, ACS Symposium Series, American Chemical Society
    • J.H. Jensen, P.N. Day, M.S. Gordon, H. Basch, D. Cohen, D.R. Garmer, M. Kraus, W.J. Stevens, Modeling the Hydrogen Bond, ACS Symposium Series, American Chemical Society, 1994, pp. 139-151.
    • (1994) , pp. 139-151
    • Jensen, P.N.1    Day, M.S.2    Gordon, H.3    Basch, D.4    Cohen, D.R.5    Garmer, M.6    Kraus, W.J.7
  • 109
    • 0035138053 scopus 로고    scopus 로고
    • The effective fragment potential method: a QM-based MM approach to modeling environmental effects in chemistry
    • Gordon M.S., Freitag M.A., Bandyopadhyay P., Kairys V., Jensen J.H., Stevens W.J. The effective fragment potential method: a QM-based MM approach to modeling environmental effects in chemistry. J. Phys. Chem. A 2001, 105:293-307.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 293-307
    • Gordon, M.S.1    Freitag, M.A.2    Bandyopadhyay, P.3    Kairys, V.4    Jensen, J.H.5    Stevens, W.J.6
  • 110
    • 36649010414 scopus 로고    scopus 로고
    • Anisotropic, polarizable molecular mechanics studies of inter- and intramolecular interactions and ligand-macromolecule complexes. A bottom-up strategy
    • Gresh N., Cisneros G.A., Darden T.A., Piquemal J. Anisotropic, polarizable molecular mechanics studies of inter- and intramolecular interactions and ligand-macromolecule complexes. A bottom-up strategy. J. Chem. Theory Comput. 2007, 3:1960-1986.
    • (2007) J. Chem. Theory Comput. , vol.3 , pp. 1960-1986
    • Gresh, N.1    Cisneros, G.A.2    Darden, T.A.3    Piquemal, J.4
  • 111
    • 0030734211 scopus 로고    scopus 로고
    • Toward a molecular orbital derived empirical potential for liquid simulations
    • Gao J. Toward a molecular orbital derived empirical potential for liquid simulations. J. Phys. Chem. B 1997, 101:657-663.
    • (1997) J. Phys. Chem. B , vol.101 , pp. 657-663
    • Gao, J.1
  • 112
    • 0001035485 scopus 로고    scopus 로고
    • A molecular orbital derived polarization potential for liquid water
    • Gao J. A molecular orbital derived polarization potential for liquid water. J. Chem. Phys. 1998, 109:2346-2354.
    • (1998) J. Chem. Phys. , vol.109 , pp. 2346-2354
    • Gao, J.1
  • 113
    • 0001312393 scopus 로고
    • Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes
    • Jeziorski B., Moszynski R., Szalewicz K. Perturbation theory approach to intermolecular potential energy surfaces of van der Waals complexes. Chem. Rev. 1994, 94:1887-1930.
    • (1994) Chem. Rev. , vol.94 , pp. 1887-1930
    • Jeziorski, B.1    Moszynski, R.2    Szalewicz, K.3
  • 114
    • 0001480137 scopus 로고    scopus 로고
    • Symmetry-adapted perturbation theory for the calculation of Hartree-Fock interaction energies
    • Mosynski R. Symmetry-adapted perturbation theory for the calculation of Hartree-Fock interaction energies. Mol. Phys. 1996, 88:741-758.
    • (1996) Mol. Phys. , vol.88 , pp. 741-758
    • Mosynski, R.1
  • 116
    • 34548786766 scopus 로고    scopus 로고
    • The effective fragment potential: a general method for predicting intermolecular interactions
    • Gordon M.S., Slipchenko L.V., Li H., Jensen J.H. The effective fragment potential: a general method for predicting intermolecular interactions. Annu. Rep. Comput. Chem. 2007, 3:177-193.
    • (2007) Annu. Rep. Comput. Chem. , vol.3 , pp. 177-193
    • Gordon, M.S.1    Slipchenko, L.V.2    Li, H.3    Jensen, J.H.4
  • 117
    • 0001475763 scopus 로고
    • Distributed multipole analysis, or how to describe a molecular charge distribution
    • Stone A.J. Distributed multipole analysis, or how to describe a molecular charge distribution. Chem. Phys. Lett. 1981, 83:233-239.
    • (1981) Chem. Phys. Lett. , vol.83 , pp. 233-239
    • Stone, A.J.1
  • 118
    • 84947640036 scopus 로고
    • Distributed multipole analysis, methods and applications
    • Stone A.J., Alderton M. Distributed multipole analysis, methods and applications. Mol. Phys. 1985, 56:1047-1064.
    • (1985) Mol. Phys. , vol.56 , pp. 1047-1064
    • Stone, A.J.1    Alderton, M.2
  • 119
    • 0000485819 scopus 로고    scopus 로고
    • An approximate formula for the intermolecular Pauli repulsion between closed shell molecules. II. Application to the effective fragment potential method
    • Jensen J.H., Gordon M.S. An approximate formula for the intermolecular Pauli repulsion between closed shell molecules. II. Application to the effective fragment potential method. J. Chem. Phys. 1998, 108:4772-4782.
    • (1998) J. Chem. Phys. , vol.108 , pp. 4772-4782
    • Jensen, J.H.1    Gordon, M.S.2
  • 120
    • 23444454124 scopus 로고    scopus 로고
    • Dynamic polarizability, dispersion coefficient C6 and dispersion energy in the effective fragment potential method
    • Adamovic I., Gordon M.S. Dynamic polarizability, dispersion coefficient C6 and dispersion energy in the effective fragment potential method. Mol. Phys. 2005, 103:379-387.
    • (2005) Mol. Phys. , vol.103 , pp. 379-387
    • Adamovic, I.1    Gordon, M.S.2
  • 121
    • 34547555267 scopus 로고    scopus 로고
    • Charge transfer interaction in the effective fragment potential method
    • Li H., Gordon M.S. Charge transfer interaction in the effective fragment potential method. J. Chem. Phys. 2006, 124:214108/1-214108/16.
    • (2006) J. Chem. Phys. , vol.124
    • Li, H.1    Gordon, M.S.2
  • 122
    • 0000317636 scopus 로고    scopus 로고
    • Study of small water clusters using the effective fragment potential model
    • Merill G.N., Gordon M.S. Study of small water clusters using the effective fragment potential model. J. Chem. Phys. A 1998, 102:2650-2657.
    • (1998) J. Chem. Phys. A , vol.102 , pp. 2650-2657
    • Merill, G.N.1    Gordon, M.S.2
  • 123
    • 84961980734 scopus 로고    scopus 로고
    • Solvation of the Menshutkin reaction: a rigorous test of the effective fragment method
    • Webb S.P., Gordon M.S. Solvation of the Menshutkin reaction: a rigorous test of the effective fragment method. J. Chem. Phys. A 1999, 103:1265-1273.
    • (1999) J. Chem. Phys. A , vol.103 , pp. 1265-1273
    • Webb, S.P.1    Gordon, M.S.2
  • 124
    • 11444259221 scopus 로고    scopus 로고
    • Theoretical investigations of acetylcholine (ACh) and acetylthiocholine (ATCh) using ab initio and effective fragment potential methods
    • Song J., Gordon M.S., Deakyne C.A., Zheng W.J. Theoretical investigations of acetylcholine (ACh) and acetylthiocholine (ATCh) using ab initio and effective fragment potential methods. Chem. Phys. A 2004, 108:11419-11432.
    • (2004) Chem. Phys. A , vol.108 , pp. 11419-11432
    • Song, J.1    Gordon, M.S.2    Deakyne, C.A.3    Zheng, W.J.4
  • 125
    • 14844364281 scopus 로고    scopus 로고
    • Solvent effects on the SN2 reaction: application of the density functional theory-based effective fragment potential method
    • Adamovic I., Gordon M.S. Solvent effects on the SN2 reaction: application of the density functional theory-based effective fragment potential method. J. Chem. Phys. A 2005, 109:1629-1636.
    • (2005) J. Chem. Phys. A , vol.109 , pp. 1629-1636
    • Adamovic, I.1    Gordon, M.S.2
  • 127
    • 33748769762 scopus 로고    scopus 로고
    • Methanol-water mixtures: a microsolvation study using the effective fragment potential method
    • Adamovic I., Gordon M.S. Methanol-water mixtures: a microsolvation study using the effective fragment potential method. J. Chem. Phys. A 2006, 110:10267-10273.
    • (2006) J. Chem. Phys. A , vol.110 , pp. 10267-10273
    • Adamovic, I.1    Gordon, M.S.2
  • 128
    • 48849096571 scopus 로고    scopus 로고
    • An interpretation of the enhancement of the water dipole moment due to the presence of other water molecules
    • Kemp D.D., Gordon M.S. An interpretation of the enhancement of the water dipole moment due to the presence of other water molecules. J. Chem. Phys. A 2008, 112:4885-4894.
    • (2008) J. Chem. Phys. A , vol.112 , pp. 4885-4894
    • Kemp, D.D.1    Gordon, M.S.2
  • 129
    • 84961979191 scopus 로고    scopus 로고
    • Water and alanine: from Puddles(32) to Ponds(49)
    • Mullin J.M., Gordon M.S. Water and alanine: from Puddles(32) to Ponds(49). J. Chem. Phys. B 2009, 113:14413-14420.
    • (2009) J. Chem. Phys. B , vol.113 , pp. 14413-14420
    • Mullin, J.M.1    Gordon, M.S.2
  • 130
    • 84961983516 scopus 로고    scopus 로고
    • Alanine: then there was water
    • Mullin J.M., Gordon M.S. Alanine: then there was water. J. Chem. Phys. B 2009, 113:8657-8669.
    • (2009) J. Chem. Phys. B , vol.113 , pp. 8657-8669
    • Mullin, J.M.1    Gordon, M.S.2
  • 131
  • 132
    • 84858021420 scopus 로고    scopus 로고
    • Intermolecular interactions in complex liquids: effective fragment potential investigation of water-tert-butanol mixtures
    • Hands M.D., Slipchenko L.V. Intermolecular interactions in complex liquids: effective fragment potential investigation of water-tert-butanol mixtures. J. Phys. Chem. B 2012, 116:2775-2786.
    • (2012) J. Phys. Chem. B , vol.116 , pp. 2775-2786
    • Hands, M.D.1    Slipchenko, L.V.2
  • 133
    • 84865074490 scopus 로고    scopus 로고
    • Accurate prediction of noncovalent interaction energies with the effective fragment potential method: comparison of energy components to symmetry-adapted perturbation theory for the S22 test set
    • Flick J.C., Kosenkov D., Hohenstein E.G., Sherrill D., Slipchenko L.V. Accurate prediction of noncovalent interaction energies with the effective fragment potential method: comparison of energy components to symmetry-adapted perturbation theory for the S22 test set. J. Chem. Theory Comput. 2012, 8:2835-2843.
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 2835-2843
    • Flick, J.C.1    Kosenkov, D.2    Hohenstein, E.G.3    Sherrill, D.4    Slipchenko, L.V.5
  • 134
    • 84961982200 scopus 로고    scopus 로고
    • Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization
    • Slipchenko L.V. Solvation of the excited states of chromophores in polarizable environment: orbital relaxation versus polarization. J. Phys. Chem. A 2010, 114:8824-8830.
    • (2010) J. Phys. Chem. A , vol.114 , pp. 8824-8830
    • Slipchenko, L.V.1
  • 135
    • 33846588840 scopus 로고    scopus 로고
    • Electrostatic energy in the effective fragment potential (EFP) method: theory and application to benzene dimer
    • Splipchenko L.V., Gordon M.S. Electrostatic energy in the effective fragment potential (EFP) method: theory and application to benzene dimer. J. Comput. Chem. 2006, 28:276-292.
    • (2006) J. Comput. Chem. , vol.28 , pp. 276-292
    • Splipchenko, L.V.1    Gordon, M.S.2
  • 136
    • 79955851419 scopus 로고    scopus 로고
    • Benzene-pyridine interactions predicted by the effective fragment potential method
    • Smith Q.A., Slipchenko L.V., Gordon M.S. Benzene-pyridine interactions predicted by the effective fragment potential method. J. Phys. Chem. A 2011, 115:4598-4609.
    • (2011) J. Phys. Chem. A , vol.115 , pp. 4598-4609
    • Smith, Q.A.1    Slipchenko, L.V.2    Gordon, M.S.3
  • 137
    • 80054712735 scopus 로고    scopus 로고
    • Effective fragment potential method study of the interaction of DNA bases
    • Smith Q.A., Slipchenko L.V., Gordon M.S. Effective fragment potential method study of the interaction of DNA bases. J. Phys. Chem. A 2011, 115:11269-11276.
    • (2011) J. Phys. Chem. A , vol.115 , pp. 11269-11276
    • Smith, Q.A.1    Slipchenko, L.V.2    Gordon, M.S.3
  • 140
    • 0036887904 scopus 로고    scopus 로고
    • Efficient computer implementation of the renormalized coupled-cluster methods: the R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches
    • Piecuch P., Kucharski S.A., Kowalski K., Musial M. Efficient computer implementation of the renormalized coupled-cluster methods: the R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches. Comput. Phys. Commun. 2002, 149:71-96.
    • (2002) Comput. Phys. Commun. , vol.149 , pp. 71-96
    • Piecuch, P.1    Kucharski, S.A.2    Kowalski, K.3    Musial, M.4
  • 142
    • 36048978967 scopus 로고    scopus 로고
    • A novel approach to parallel coupled cluster calculations: combining distributed and shared memory techniques for modern cluster based systems
    • Olson R.M., Bentz J.L., Kendall R.A., Schmidt M.W., Gordon M.S. A novel approach to parallel coupled cluster calculations: combining distributed and shared memory techniques for modern cluster based systems. J. Comput. Theor. Chem. 2007, 3:1312-1328.
    • (2007) J. Comput. Theor. Chem. , vol.3 , pp. 1312-1328
    • Olson, R.M.1    Bentz, J.L.2    Kendall, R.A.3    Schmidt, M.W.4    Gordon, M.S.5
  • 143
    • 68249153515 scopus 로고    scopus 로고
    • Damping functions in the effective fragment potential method
    • Slipchenko L.V., Gordon M.S. Damping functions in the effective fragment potential method. Mol. Phys. 2009, 107:999-1016.
    • (2009) Mol. Phys. , vol.107 , pp. 999-1016
    • Slipchenko, L.V.1    Gordon, M.S.2
  • 144
    • 4243553426 scopus 로고
    • Density-functional exchange-energy approximation with correct asymptotic behavior
    • Becke A.D. 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
  • 145
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 38:785-789.
    • (1988) Phys. Rev. B , vol.38 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 146
    • 4243943295 scopus 로고    scopus 로고
    • Generalized gradient approximation made simple
    • Perdew J.P., Burke K., Ernzerhof M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77:3865-3868.
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865-3868
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 147
    • 33751157732 scopus 로고
    • Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields
    • Stephens P.J., Devlin F.J., Chabalowski C.F., Frisch M.J. Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields. J. Phys. Chem. 1994, 98:11623-11627.
    • (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
  • 148
    • 0344718335 scopus 로고    scopus 로고
    • Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals
    • Becke A.D. Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals. J. Chem. Phys. 1997, 107:8554-8560.
    • (1997) J. Chem. Phys. , vol.107 , pp. 8554-8560
    • Becke, A.D.1
  • 150
    • 0242593713 scopus 로고    scopus 로고
    • Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids
    • Tao J., Perdew J.P., Staroverov V.N., Scuseria G.E. Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids. Phys. Rev. Lett. 2003, 91:146401/1-146401/4.
    • (2003) Phys. Rev. Lett. , vol.91
    • Tao, J.1    Perdew, J.P.2    Staroverov, V.N.3    Scuseria, G.E.4
  • 151
    • 58149263328 scopus 로고    scopus 로고
    • Implementation and performance of DFT-D with respect to basis set and functional for study of dispersion interactions in nanoscale aromatic hydrocarbons
    • Peverati R., Baldridge K.K. Implementation and performance of DFT-D with respect to basis set and functional for study of dispersion interactions in nanoscale aromatic hydrocarbons. J. Chem. Theory Comput. 2008, 4:2030-2048.
    • (2008) J. Chem. Theory Comput. , vol.4 , pp. 2030-2048
    • Peverati, R.1    Baldridge, K.K.2
  • 152
    • 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
  • 153
    • 84947139439 scopus 로고
    • Quadrature schemes for integrals of density-functional theory
    • Murray C.W., Handy N.C., Laming G.J. Quadrature schemes for integrals of density-functional theory. Mol. Phys. 1993, 78:997-1014.
    • (1993) Mol. Phys. , vol.78 , pp. 997-1014
    • Murray, C.W.1    Handy, N.C.2    Laming, G.J.3
  • 154
    • 0001542106 scopus 로고    scopus 로고
    • A quadrature formula for the sphere of the 131st algebraic order of accuracy
    • Lebedev V.I., Laikov D.N. A quadrature formula for the sphere of the 131st algebraic order of accuracy. Dokl. Math. 1999, 59:447-481.
    • (1999) Dokl. Math. , vol.59 , pp. 447-481
    • Lebedev, V.I.1    Laikov, D.N.2
  • 155
    • 0036803402 scopus 로고    scopus 로고
    • A density functional study of van der Waals interactions
    • Kamiya M., Tsuneda T., Hirao K. A density functional study of van der Waals interactions. J. Chem. Phys. 2002, 117:6010-6015.
    • (2002) J. Chem. Phys. , vol.117 , pp. 6010-6015
    • Kamiya, M.1    Tsuneda, T.2    Hirao, K.3
  • 156
    • 23344448483 scopus 로고    scopus 로고
    • Van der Waals interactions studied by density functional theory
    • Sato T., Tsuneda T., Hirao K. Van der Waals interactions studied by density functional theory. Mol. Phys. 2005, 103:1151-1164.
    • (2005) Mol. Phys. , vol.103 , pp. 1151-1164
    • Sato, T.1    Tsuneda, T.2    Hirao, K.3
  • 157
    • 84862206724 scopus 로고    scopus 로고
    • Benchmark assessment of the accuracy of several van der Waals density functionals
    • Vydrov O.A., Voorhis T.V. Benchmark assessment of the accuracy of several van der Waals density functionals. J. Chem. Theory Comput. 2012, 8:1929-1934.
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 1929-1934
    • Vydrov, O.A.1    Voorhis, T.V.2
  • 158
    • 84864754087 scopus 로고    scopus 로고
    • A reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion
    • Marianski M., Dannenberg J.J. A reinvestigation of the dimer of para-benzoquinone and pyrimidine with MP2, CCSD(T), and DFT using functionals including those designed to describe dispersion. J. Phys. Chem. A 2012, 116:8100-8105.
    • (2012) J. Phys. Chem. A , vol.116 , pp. 8100-8105
    • Marianski, M.1    Dannenberg, J.J.2
  • 159
    • 47049129208 scopus 로고    scopus 로고
    • Assessment of the accuracy of density functionals for the prediction of the relative energies and geometries of low-lying isomers of water hexamers
    • Dahlke E.E., Olson R.M., Leverentz H.R., Truhlar D.G. Assessment of the accuracy of density functionals for the prediction of the relative energies and geometries of low-lying isomers of water hexamers. J. Phys. Chem. A 2008, 112:3976-3984.
    • (2008) J. Phys. Chem. A , vol.112 , pp. 3976-3984
    • Dahlke, E.E.1    Olson, R.M.2    Leverentz, H.R.3    Truhlar, D.G.4
  • 160
    • 56849120545 scopus 로고    scopus 로고
    • On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
    • Santra B., Michaelides A., Fuchs M., Tkatchenko A., Filippi C., Scheffler M. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions. J. Chem. Phys. 2008, 129:194111/1-194111/14.
    • (2008) J. Chem. Phys. , vol.129
    • Santra, B.1    Michaelides, A.2    Fuchs, M.3    Tkatchenko, A.4    Filippi, C.5    Scheffler, M.6
  • 161
    • 67649283311 scopus 로고    scopus 로고
    • Improvement in hydrogen bond description using van der Waals-corrected DFT: the case of small water clusters
    • Silvestrelli P.L. Improvement in hydrogen bond description using van der Waals-corrected DFT: the case of small water clusters. Chem. Phys. Lett. 2009, 475:285-288.
    • (2009) Chem. Phys. Lett. , vol.475 , pp. 285-288
    • Silvestrelli, P.L.1
  • 162
    • 79951838207 scopus 로고    scopus 로고
    • Inter- and intramolecular dispersion interactions
    • Swart M., Sola M., Bickelhaupt M.F. Inter- and intramolecular dispersion interactions. J. Comput. Chem. 2011, 32:1117-1127.
    • (2011) J. Comput. Chem. , vol.32 , pp. 1117-1127
    • Swart, M.1    Sola, M.2    Bickelhaupt, M.F.3
  • 163
    • 64849103650 scopus 로고    scopus 로고
    • CCSD(T) complete basis set limit relative energies for low-lying water hexamer structures
    • Bates D., Tschumper G.S. CCSD(T) complete basis set limit relative energies for low-lying water hexamer structures. J. Phys. Chem. A 2009, 113:3555-3559.
    • (2009) J. Phys. Chem. A , vol.113 , pp. 3555-3559
    • Bates, D.1    Tschumper, G.S.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.