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What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?
Density Functional Theory Artificial Catalytic Water Splitting
2014/8/21
Water splitting by artificial catalysts is a critical process in the production of hydrogen gas as an alternative fuel. In this paper, we examine the essential role of theoretical calculations, with p...
Constraining density functional approximations to yield self-interaction free potentials
Constraining density functional approximations self-interaction free potentials
2011/8/18
Abstract: Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to constrain the effective l...
Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
derivative discontinuity Prediction density functional theory electrostatic description correlation potential
2011/8/5
Abstract: We propose a new approach to approximate the exchange and correlation (XC) functional in density functional theory. The XC potential is considered as an electrostatic potential, generated by...
专著信息
书名
Density functional theory study of the B6, B6, B6- and B62-, clusters.
语种
英文
撰写或编译
作者
J. Ma,Z. H. Li,K. N. Fan,M. F. Zhou
第一作者单位
出版社
Chemical Physics Letters, 372, 708-716(2003)
出版地
出版日期
2003年...
A computational investigation on GenCl and GenCl-(n=1-6) clusters by density functional method
2007/7/28
期刊信息
篇名
A computational investigation on GenCl and GenCl-(n=1-6) clusters by density functional method
语种
英文
撰写或编译
作者
J G Han,Z. Y. Ren,Y. W. Zhang
第一作者单位
刊物名称
Chem. Phys
页面
305(1-3):253-258(200
出版日期
...
期刊信息
篇名
A computational study on CunN0,? (n=1-4) clusters by density functional method
语种
英文
撰写或编译
作者
J. G. Han,LS Sheng,YW Zhang,JA Morales
第一作者单位
刊物名称
Chem. Phys
页面
294(2): 211-220(2003
出版日期
2003年
月...
A computational investigation of the Ni-doped Six (x=1-8) clusters by a density functional method
2007/7/28
期刊信息
篇名
A computational investigation of the Ni-doped Six (x=1-8) clusters by a density functional method
语种
英文
撰写或编译
作者
Z. Y. Ren,F. Li,P. Guo,J G Han
第一作者单位
刊物名称
J. Mol. Struct. (Theochem).
页面
(2005...
期刊信息
篇名
A density functional investigation?of AgSin (N=1-5) clusters,
语种
英文
撰写或编译
作者
P F Zhang,J G Han,Q. R. Pu
第一作者单位
刊物名称
J. Mol. Struct. (Theochem)
页面
635, 25-35(2003).
出版日期
2003年
月
日
文章标识(ISSN)
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