共 50 条
- [41] Improved classical force fields for ionic liquids using ab initio molecular dynamicsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 244Zhang, YongMaginn, Edward
- [42] The use of ab initio anharmonic force fields in experimental studies of equilibrium molecular geometryJOURNAL OF MOLECULAR STRUCTURE, 2000, 550 : 429 - 438Kochikov, IVTarasov, YISpiridonov, VPKuramshina, GMSaakjan, ASYagola, AG
- [43] Ab initio study of the structure, force fields, and vibrational spectra of alkali metal telluritesJournal of Structural Chemistry, 1999, 40 : 358 - 367V. G. SolomonikA. V. Marenich
- [44] Approximate re structures from experimental rotational constants and ab initio force fieldsJOURNAL OF MOLECULAR STRUCTURE, 2001, 599 (1-3) : 323 - 335Groner, PWarren, RD
- [45] ACCURATE AB-INITIO QUARTIC FORCE-FIELDS AND THERMOCHEMISTRY OF FNO AND CLNOJOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (44): : 11394 - 11400MARTIN, JMLFRANCOIS, JPGIJBELS, R
- [46] Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2Journal of Molecular Modeling, 2021, 27Shanshan MaMeishan WangYanli LiuChuanlu YangLihan ChiQiushuang Xu
- [47] Ab initio and density functional study of complexes between the methylamines and waterJOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (13): : 3185 - 3190Mmereki, BTDonaldson, DJ
- [48] AB-INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISM SPECTRA USING DENSITY-FUNCTIONAL FORCE-FIELDSJOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (45): : 11623 - 11627STEPHENS, PJDEVLIN, FJCHABALOWSKI, CFFRISCH, MJ
- [49] AB-INITIO CALCULATION OF VIBRATIONAL FORCE-FIELD OF WATER DIMERJOURNAL OF MOLECULAR SPECTROSCOPY, 1975, 55 (1-3) : 1 - 14CURTISS, LAPOPLE, JA
- [50] Ab initio Quantum-mechanical Calculation of Electron Charge-density in CrystalsACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2005, 61 : C47 - C47Orlando, RobertoCivalleri, BartolomeoDovesi, RobertoUgliengo, Piero