共 50 条
- [1] The three-body fragment molecular orbital method for accurate calculations of large systemsCHEMICAL PHYSICS LETTERS, 2006, 433 (1-3) : 182 - 187Fedorov, Dmitri G.Kitaura, Kazuo
- [2] Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular SystemsJOURNAL OF PHYSICAL CHEMISTRY A, 2018, 122 (15): : 3886 - 3898Fujita, TakatoshiMochizuki, Yuji
- [3] Fragment-Molecular-Orbital-Method-Based ab Initio NMR Chemical-Shift Calculations for Large Molecular SystemsJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2010, 6 (04) : 1428 - 1444Gao, QiYokojima, SatoshiFedorov, Dmitri G.Kitaura, KazuoSakurai, MinoruNakamura, Shinichiro
- [4] Fragment molecular orbital calculations on large scale systems containing heavy metal atomCHEMICAL PHYSICS LETTERS, 2006, 427 (1-3) : 159 - 165Ishikawa, TakeshiMochizuki, YujiNakano, TatsuyaAmari, ShinjiMori, HirotoshiHonda, HiroakiFujita, TakatoshiTokiwa, HiroakiTanaka, ShigenoriKomeiji, YutoFukuzawa, KaoriTanaka, KiyoshiMiyoshi, Eisaku
- [5] Highly accurate fragment molecular orbital/quantum Monte Carlo method for large molecular systemsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2016, 251Pruitt, SpencerBenali, AnouarFedorov, Dmitri
- [6] Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital MethodJOURNAL OF PHYSICAL CHEMISTRY A, 2016, 120 (49): : 9794 - 9804Nakata, HiroyaFedorov, Dmitri G.
- [7] Fragment molecular orbital calculations for biomoleculesCURRENT OPINION IN STRUCTURAL BIOLOGY, 2022, 72 : 127 - 134Fukuzawa, KaoriTanaka, Shigenori
- [8] Extending the power of quantum chemistry to large systems with the fragment molecular orbital methodJOURNAL OF PHYSICAL CHEMISTRY A, 2007, 111 (30): : 6904 - 6914Fedorov, Dmitri G.Kitaura, Kazuo
- [9] Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital MethodJOURNAL OF PHYSICAL CHEMISTRY A, 2019, 123 (29): : 6281 - 6290Fedorov, Dmitri G.Brekhov, AntonMironov, VladimirAlexeev, Yuri
- [10] Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systemsJOURNAL OF CHEMICAL PHYSICS, 2014, 140 (14):Nakata, HiroyaFedorov, Dmitri G.Yokojima, SatoshiKitaura, KazuoSakurai, MinoruNakamura, Shinichiro