共 50 条
- [21] MOLECULAR-ORBITAL CALCULATIONS FOR THE REACTION FRAGMENT NSNINORGANIC CHEMISTRY, 1981, 20 (06) : 1792 - 1794LAIDLAW, WGTRSIC, M
- [22] Fragment-to-lead using fragment molecular orbital QM calculationsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2012, 243Law, Richard J.Ichihara, OsamuMazanetz, Michael P.Southey, MichelleWhittaker, MarkHallett, David
- [23] Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systemsPHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (22) : 10310 - 10344Tanaka, ShigenoriMochizuki, YujiKomeiji, YutoOkiyama, YoshioFukuzawa, Kaori
- [24] Combined Fragment Molecular Orbital Cluster in Molecule Approach to Massively Parallel Electron Correlation Calculations for Large Systems.JOURNAL OF PHYSICAL CHEMISTRY A, 2015, 119 (15): : 3587 - 3593Findlater, Alexander D.Zahariev, FedericoGordon, Mark S.
- [25] Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell SystemsJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018, 14 (10) : 5192 - 5202Feldt, MilicaMata, Ricardo A.
- [26] Accuracy of the fragment molecular orbital (FMO) calculations for DNA: Total energy, molecular orbital, and inter-fragment interaction energyCOMPUTATIONAL AND THEORETICAL CHEMISTRY, 2014, 1034 : 7 - 16Fukuzawa, KaoriWatanabe, ChiduruKurisaki, IkuoTaguchi, NaokiMochizuki, YujiNakano, TatsuyaTanaka, ShigenoriKomeiji, Yuto
- [27] RI-MP3 Calculations of Biomolecules Based on the Fragment Molecular Orbital MethodJOURNAL OF COMPUTATIONAL CHEMISTRY, 2018, 39 (24) : 1970 - 1978Ishikawa, TakeshiSakakura, KotaMochizuki, Yuji
- [28] Polarization energies in the fragment molecular orbital methodJOURNAL OF COMPUTATIONAL CHEMISTRY, 2022, 43 (16) : 1094 - 1103Fedorov, Dmitri G.
- [29] Toward large-scale fully ab initio calculations using fragment molecular orbital method on petascale computersABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245Mayes, Maricris L.Fletcher, GrahamGordon, Mark
- [30] Towards Highly Accurate Large-Scale Ab Initio Calculations Using Fragment Molecular Orbital Method in GAMESS2012 SC COMPANION: HIGH PERFORMANCE COMPUTING, NETWORKING, STORAGE AND ANALYSIS (SCC), 2012, : 1336 - 1336Mayes, Maricris LodriguitoFletcher, Graham D.Gordon, Mark S.