共 50 条
- [41] Derivatives of the approximated electrostatic potentials in the fragment molecular orbital methodCHEMICAL PHYSICS LETTERS, 2009, 475 (1-3) : 124 - 131Nagata, TakeshiFedorov, Dmitri G.Kitaura, Kazuo
- [42] Fully analytic energy gradient for the fragment molecular orbital methodABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2011, 241Nagata, TakeshiBrorsen, Kurt R.Fedorov, Dmitri G.Kitaura, KazuoGordon, Mark S.
- [43] Fragment molecular orbital method: use of approximate electrostatic potentialCHEMICAL PHYSICS LETTERS, 2002, 351 (5-6) : 475 - 480Nakano, TKaminuma, TSato, TFukuzawa, KAkiyama, YUebayasi, MKitaura, K
- [44] Simulations of Raman Spectra Using the Fragment Molecular Orbital MethodJOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (09) : 3689 - 3698Nakata, HiroyaFedorov, Dmitri G.Yokojima, SatoshiKitaura, KazuoNakamura, Shinichiro
- [45] A COUPLED FRAGMENT MOLECULAR-ORBITAL METHOD FOR INTERACTING SYSTEMSJOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1981, 103 (25) : 7452 - 7457FUJIMOTO, HKOGA, NFUKUI, K
- [46] Radical damage in lipids investigated with the fragment molecular orbital methodCHEMICAL PHYSICS LETTERS, 2016, 651 : 56 - 61Green, Mandy C.Nakata, HiroyaFedorov, Dmitri G.Slipchenko, Lyudmila V.
- [47] Applications of the Fragment Molecular Orbital Method for Bio-MacromoleculesJOURNAL OF COMPUTER CHEMISTRY-JAPAN, 2007, 6 (03) : 185 - 197Fukuzawa, KaoriNakano, TatsuyaKato, AkifumiMochizuki, YujiTanaka, Shigenori
- [48] Fully analytic energy gradient in the fragment molecular orbital methodJOURNAL OF CHEMICAL PHYSICS, 2011, 134 (12):Nagata, TakeshiBrorsen, KurtFedorov, Dmitri G.Kitaura, KazuoGordon, Mark S.
- [49] Analytic second derivatives of the energy in the fragment molecular orbital methodJOURNAL OF CHEMICAL PHYSICS, 2013, 138 (16):Nakata, HiroyaNagata, TakeshiFedorov, Dmitri G.Yokojima, SatoshiKitaura, KazuoNakamura, Shinichiro
- [50] Fragment Molecular Orbital Method Adaptations for Heterogeneous Computing PlatformsPROCEEDINGS OF THE INTERNATIONAL CONFERENCE ON COMPUTATIONAL SCIENCE, ICCS 2012, 2012, 9 : 489 - 497Talamudupula, Sai KiranSosonkina, MashaGaenko, AlexanderSchmidt, Michael W.