共 50 条
- [1] Finding, optimization, and verification of transition state structures with semi-empirical and ab-initio computational methodsJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 465 (2-3): : 173 - 182Jursic, BS
- [2] Semi-empirical and ab-initio calculations of the crystal field interaction in rare earth cupratesJOURNAL OF ALLOYS AND COMPOUNDS, 2001, 323 : 567 - 571Divis, MNekvasil, V
- [3] An EXAFS investigation of chromocene on silica using empirical, semi-empirical and ab initio methodsJOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 1996, 111 (03) : 297 - 305Ellis, PJJoyner, RWMaschmeyer, TMasters, AFNiles, DASmith, AK
- [4] Semi-empirical and ab-initio calculations of diatomic heteronuclear molecules doped into cubic crystals. Comparison to experimental data J Parallel Distrib Comput, 2 (101):
- [6] Density functional tight binding: values of semi-empirical methods in an ab initio eraPHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2014, 16 (28) : 14368 - 14377Cui, QiangElstner, Marcus
- [7] Local vibrational modes at AsN in cubic GaN: Comparing ab-initio calculations to a semi-empirical modelMaterials Science Forum, 1997, 258-263 (pt 2): : 1179 - 1184Petzke, K.Goebel, C.Schrepel, C.Thurian, P.Scherz, U.
- [8] Local vibrational modes at AsN in cubic GaN:: Comparing ab-initio calculations to a semi-empirical modelDEFECTS IN SEMICONDUCTORS - ICDS-19, PTS 1-3, 1997, 258-2 : 1179 - 1183Petzke, KGobel, CSchrepel, CThurian, PScherz, U
- [9] An ab-initio based semi-empirical thermal conductivity model for multiphase uranium-zirconium alloysJOURNAL OF NUCLEAR MATERIALS, 2021, 553Zhou, ShuxiangZhang, YongfengMorgan, Dane
- [10] Gas phase model of an ionic liquid:: semi-empirical and ab initio bonding and molecular structureJOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2002, 585 : 119 - 128Meng, ZDölle, ACarper, WR