共 49 条
- [43] A combined quantum mechanics and molecular dynamics study of small Jahn-Teller distorted hydrocarbons: Another difficult test for density-functional theory JOURNAL OF CHEMICAL PHYSICS, 1999, 110 (24): : 12059 - 12069
- [45] Analysis of the Interactions Taking Place in the Recognition Site of a Bimetallic Mg(II)-Zn(II) Enzyme, Isopentenyl Diphosphate Isomerase. A Parallel Quantum-Chemical and Polarizable Molecular Mechanics Study JOURNAL OF PHYSICAL CHEMISTRY B, 2010, 114 (14): : 4884 - 4895
- [48] A combined density functional theory and molecular mechanics (QM/MM) study of single site ethylene polymerization catalyzed by [Cp{NC(t-Bu)2}TiR+] in the presence of the counterion (CH3B(C6F5)3-) CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 2003, 81 (11): : 1413 - 1429