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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...
Bayesian approach to electron correlation in density functional theory
Bayesian electron correlation density functional theory Chemical Physics
2012/5/17
In the present communication the Bayesian conditional probability approach is applied to the wave function of a many-electron system that results in appearance of a quantum vector potential in the DFT...
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...
Density functional theory investigation of electrophilic addition reaction of chlorine to tricyclo[4.2.2.22,5]dodeca-1,5-diene
DFT calculations intrinsic reaction coordinates transannular reactions
2010/10/14
Potential energy surface (PES) of the tricyclo[4.2.2.22,5]dodeca- 1,5-diene (TCDD)-Cl2 system was studied by B3LYP/6-311+G(d,p) method and the configurations [reactants, molecular charge-transfer (CT)...
A density functional theory study of oxidation of benzene to phenol by N2O on Fe- and Co-ZSM-5 clusters
DFT benzene oxidation phenol N2O Fe-ZSM-5 Co-ZSM-5
2010/4/8
Density functional theory (DFT) calculations were carried out in the study of oxidation of benzene to phenol by N2O on relaxed [(SiH3)4AlO4M] (where M=Fe, Co) cluster models representing Fe- and Co-ZS...
专著信息
书名
1,4-Pyrone effects on O-H bond dissociation energies of catechols in flavonoids: A density functional theory study
语种
英文
撰写或编译
作者
Hong-Yu Zhang,You-Min Sun,De-Zhan Chen.
第一作者单位
出版社
Chin Chem L...
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...