期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 15, 期 20, 页码 7450-7465出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp50247c
关键词
-
资金
- Ministry of Education, Culture, Sports, Science and Technology (MEXT) Japan
- Grants-in-Aid for Scientific Research [20550013] Funding Source: KAKEN
This perspective highlights recent developments in the field of statistical mechanics for molecular liquids, i.e. the integral equation (IE) theory, especially focusing on hybrid approaches incorporating quantum chemistry and IE theory. The electronic structure of solvated molecules is characterized, followed by recent developments and applications. The latter includes for some specific systems: evaluation of acidity, basicity, pH and pKa, chemical equilibrium and molecular structure, chemical reactions, ionization and electron transfer reactions, as well as excited states and their free energy.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据