共 50 条
- [41] Calibration and comparison of the Gaussian-2, complete basis set, and density functional methods for computational thermochemistry JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (24): : 10570 - 10579
- [42] COMP 184-Advances in ab initio and density functional approaches: From a methodological and basis set perspective ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234
- [43] Density functional theory studies of the adsorption of hydrogen sulfide on aluminum doped silicane Journal of Molecular Modeling, 2013, 19 : 2925 - 2934
- [45] Computational study of molecular complexes between aluminum cation and nitrogen molecules with high level ab initio and density functional theory methods. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1998, 215 : U546 - U546
- [46] Assessment of basis set and functional dependencies in density functional theory: Studies of atomization and reaction energies JOURNAL OF PHYSICAL CHEMISTRY A, 1997, 101 (10): : 1927 - 1934
- [48] Oxygen vacancies at oxide surfaces: ab initio density functional theory studies on vanadium pentoxide APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING, 2001, 72 (04): : 429 - 442
- [49] Ab initio and density functional theory studies of the potential energy surface of the LiNC→LiCN isomerization JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1998, 428 : 41 - 47
- [50] Oxygen vacancies at oxide surfaces: ab initio density functional theory studies on vanadium pentoxide Applied Physics A, 2001, 72 : 429 - 442