共 44 条
- [21] Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solutionJOURNAL OF CHEMICAL PHYSICS, 2022, 157 (20):Imamura, KosukeYokogawa, DaisukeHigashi, MasahiroSato, Hirofumi
- [22] A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarinJOURNAL OF CHEMICAL PHYSICS, 2014, 141 (01):Li, JunfengRinkevicius, ZilvinasCao, Zexing
- [23] Self-consistent many-body perturbation theory in range-separated density-functional theory: A one-electron reduced-density-matrix-based formulationPHYSICAL REVIEW A, 2008, 78 (02)Fromager, EmmanuelJensen, Hans Jorgen Aa.
- [25] Time-dependent density-functional theory simulation for electron-ion dynamics in molecules under intense laser pulsesJOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (06)Kawashita, Y.Nakatsukasa, T.Yabana, K.
- [26] Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approachJOURNAL OF CHEMICAL PHYSICS, 2008, 129 (16):Lukes, VladimirSolc, RolandBarbatti, MarioElstner, MarcusLischka, HansKauffmann, Harald-Friedrich
- [28] Prototropic tautomerism of imidazolone in aqueous solution: a density functional approach using the combined discrete/self-consistent reaction field (SCRF) modelsJournal of Molecular Modeling , 2005, 11 : 167 - 173Yi RenMing LiNing-Bew Wong
- [29] A SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL TIGHT-BINDING THEORY BASED MOLECULAR DYNAMICS SIMULATION OF A ZWITTERIONIC GLYCINE IN AN EXPLICIT WATER ENVIRONMENTJOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2013, 12 (04):Zhai, Y.Zhao, Y. L.
- [30] Pair density functional theory description of dynamical electron correlation in variational two-electron reduced-density-matrix-driven complete active space self-consistent field methodsABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2018, 256Mostafanejad, MohammadDePrince, A.