共 50 条
- [31] Blind test of density-functional-based methods on intermolecular interaction energiesJOURNAL OF CHEMICAL PHYSICS, 2016, 145 (12):Taylor, DeCarlos E.Angyan, Janos G.Galli, GiuliaZhang, CuiGygi, FrancoisHirao, KimihikoSong, Jong WonRahul, Karvon Lilienfeld, O. AnatolePodeszwa, RafatBulik, Ireneusz W.Henderson, Thomas M.Scuseria, Gustavo E.Toulouse, JulienPeverati, RobertoTruhlar, Donald G.Szalewicz, Krzysztof
- [32] Ammonium carboxylate salts: the additivity of intermolecular interaction energies in charged organic compoundsCRYSTENGCOMM, 2024, 26 (06) : 796 - 808Rosa, Jessica M. L.Lima, Priscila S. V.Bonacorso, Helio G.Zanatta, NiloMartins, Marcos A. P.
- [33] Accurate calculations of intermolecular interaction energies using explicitly correlated wave functionsPHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2008, 10 (23) : 3400 - 3409Marchetti, OliverWerner, Hans-Joachim
- [34] Development of Polarizable Models for Molecular Mechanical Calculations II: Induced Dipole Models Significantly Improve Accuracy of Intermolecular Interaction EnergiesJOURNAL OF PHYSICAL CHEMISTRY B, 2011, 115 (12): : 3100 - 3111Wang, JunmeiCieplak, PiotrLi, JieWang, JunCai, QinHsieh, MengJueiLei, HongxingLuo, RayDuan, Yong
- [35] Extrapolation of intermolecular interaction energies in weakly bound Van der Waals complexesJournal of Computational Methods in Sciences and Engineering, 2002, 2 (3-4) : 391 - 397Bichoutskaia, ElenaHodges, Matthew P.Wheatley, Richard J.
- [36] Intermolecular interaction energies with AROFRAG-A systematic approach for fragmentation of aromatic moleculesJOURNAL OF COMPUTATIONAL CHEMISTRY, 2024, 45 (29) : 2446 - 2464Masoumifeshani, EmranKorona, Tatiana
- [37] Communication: Density functional theory overcomes the failure of predicting intermolecular interaction energiesJOURNAL OF CHEMICAL PHYSICS, 2012, 136 (16):Podeszwa, RafalSzalewicz, Krzysztof
- [39] Toward a separate reproduction of the contributions to the Hartree-Fock and DFT intermolecular interaction energies by polarizable molecular mechanics with the SIBFA potentialJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2007, 3 (03) : 824 - 837Piquemal, Jean-PhilipChevreau, HilaireGresh, Nohad
- [40] An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital MethodJOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2012, 3 (18): : 2604 - 2610Asada, NaoyaFedorov, Dmitri G.Kitaura, KazuoNakanishi, IsaoMerz, Kenneth M., Jr.
