Yi, S.S., Blomberg, M.R.A., Siegbahn, P.E.M. and Weisshaar, J.C. (1998) Statistical Modeling of Gas-Phase Organometallic Reactions Based on Density Functional Theory: Ni+ + C3H8. Journal of Physical Chemistry A, 102, 395-411.

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Density Functional Theory Study of Thiophene Molecular Adsorb Behavior on the Metal as M = (Co,Ni,Cu,Zn)

龙 威    科研立项经费支持

物理化学进展Vol.4 No.2, 全文下载: PDF HTML XML DOI:10.12677/JAPC.2015.42005, May 21 2015

NiFe-LDHs催化氧气析出反应的密度泛函理论研究
Density Functional Theory Investigation of Oxygen Evolution Reaction on the NiFe-LDHs (100) Surface

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物理化学进展Vol.6 No.2, 全文下载: PDF HTML XML DOI:10.12677/JAPC.2017.62010, May 16 2017

气相中Th活化C₂H₄的自旋禁阻反应机理
Spin Forbidden Reaction Mechanism of Th Activation of C₂H₄ in Gas Phase

王翠兰    国家自然科学基金支持

物理化学进展Vol.5 No.4, 全文下载: PDF HTML XML DOI:10.12677/JAPC.2016.54013, November 18 2016

基于DFT的氮参杂TiO₂ (101)检测SOF₂的气敏特性研究
Study on Gas Sensing Characteristics of Nitrogen Doped TiO₂ (101) for SOF₂ Detection of Based on DFT

廖泽伟, 李庆生, 严 雯, 李成丰   

物理化学进展Vol.12 No.3, 全文下载: PDF HTML XML DOI:10.12677/JAPC.2023.123023, August 31 2023

奥司他韦的密度泛函理论研究
Study on Characters of Oseltamivir by Density Functional Theory

柳 叶, 刘存海, 张纪磊, 宿德志   

物理化学进展Vol.8 No.2, 全文下载: PDF HTML XML DOI:10.12677/JAPC.2019.82004, May 10 2019

Pd(111)点缺陷表面乙炔加氢生成乙烯的密度泛函理论研究
The Density Functional Theory Investigation of Acetylene Hydrogenation on the Pd(111) Surface with Point Defect

王星, 杨作银, 李亚平    国家自然科学基金支持

物理化学进展Vol.2 No.3, 全文下载: PDF HTML DOI:10.12677/JAPC.2013.23007, July 31 2013