共 50 条
- [41] AB-INITIO CALCULATION OF HARMONIC FORCE CONSTANTS .2. APPLICATION TO GAUSSIAN WAVEFUNCTIONS FOR H2+ JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (11): : 4997 - &
- [42] GEOMETRIES AND ENERGIES OF SMALL GEN (N = 2-6) CLUSTERS - AN AB-INITIO MOLECULAR-ORBITAL STUDY JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1993, 89 (16): : 2961 - 2967
- [43] Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (09):
- [45] REFINEMENT OF NONBONDING INTERACTION PARAMETERS OF CARBON-DIOXIDE BASED ON AB-INITIO MOLECULAR-ORBITAL CALCULATION ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1995, 209 : 296 - PHYS
- [46] AB-INITIO MOLECULAR-ORBITAL CALCULATION FOR C70 AND 7 ISOMERS OF C80 PHYSICAL REVIEW B, 1994, 49 (16): : 11415 - 11420
- [50] EFFECT OF SOLVATION ON THE SHAPES, SIZES, AND ANISOTROPIES OF POLYATOMIC ANIONS VIA MOLECULAR ELECTROSTATIC POTENTIAL TOPOGRAPHY - AN AB-INITIO SELF-CONSISTENT REACTION FIELD APPROACH JOURNAL OF CHEMICAL PHYSICS, 1994, 100 (09): : 6718 - 6726