THEORETICAL INVESTIGATION OF SOLVENT EFFECTS AND COMPLEX SYSTEMS Toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry

被引：9

作者：

Bruessel, Marc ^{[1
]}

Zahn, Stefan ^{[1
]}

Hey-Hawkins, E. ^{[2
]}

Kirchner, Barbara ^{[1
]}

机构：

[1] Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, D-04103 Leipzig, Germany

[2] Univ Leipzig, Inst Anorgan Chem, D-04103 Leipzig, Germany

来源：

ADVANCES IN INORGANIC CHEMISTRY: THEORETICAL AND COMPUTATIONAL INORGANIC CHEMISTRY, VOL 62 | 2010年 / 62卷

关键词：

DENSITY-FUNCTIONAL THEORY; CAR-PARRINELLO SIMULATIONS; SELF-INTERACTION ERROR; INTERMOLECULAR INTERACTIONS; TRANSITION-METAL; WANNIER FUNCTIONS; ELECTRON LOCALIZATION; POPULATION ANALYSIS; DISPERSION CORRECTIONS; INFRARED-ABSORPTION;

D O I：

10.1016/S0898-8838(10)62003-X

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

引用

页码：111 / 142

页数：32

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