首页> 外文OA文献 >Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Møller-Plesset Perturbation Theory (MP2) Calculations

【2h】

Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Møller-Plesset Perturbation Theory (MP2) Calculations

机译：用B3LYP密度泛函理论（DFT）和从头算二阶Møller-Plesset摄动理论（MP2）计算来研究TMA-苯和TMA-吡咯相互作用的理论

页面导航

著录项
相似文献
相关主题

著录项

作者
Tong Liu; E Gu; Xiao-jian Tan; Wei-liang Zhu; Xiao-min Luo; Hua-liang Jiang; Ru-yun Ji; Kai-xian Chen; Israel Silman; Joel L Sussman;
展开▼
作者单位

展开▼
年度 2000
总页数
原文格式 PDF
正文语种
中图分类

相似文献

外文文献
中文文献
专利

1. Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Moller-Plesset Perturbation Theory (MP2) Calculations [J] . Tong Liu, Jiande Gu, Xiao-Jian Tan, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第22期

机译：用B3LYP密度泛函理论（DFT）和从头算二阶Moller-Plesset扰动理论（MP2）计算理论研究TMA-苯和TMA-吡咯之间的相互作用
2. Influence of the Water Molecule on Cation-pi Interaction:Ab Initio Second Order Moller-Plesset Perturbation Theory (MP2) Calculations [J] . Yechun Xu, Jianhua Shen, Weiliang Zhu, The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical . 2005,第12期

机译：水分子对阳离子-π相互作用的影响：从头算二阶穆勒-普列塞摄动理论（MP2）计算
3. Ab initio calculation of the MgO(1OO) interaction with He and Ne: a HF + MP2 and HF + MP2(B3LYP) comparison [J] . Ruth Martinez-Casado, Giuseppe Mallia, Nicholas M. Harrison Chemical Communications . 2011,第42期

机译：从头算计算MgO（1OO）与He和Ne的相互作用：HF + MP2和HF + MP2（B3LYP）比较
4. Exploring Ab initio calculations of Mg0.875Sr0.125GeN2 Alloy: A DFT Study theory [C] . Karina Khan, Aditi Gaur, Amit Soni, International Conference on Advance Computing and Innovative Technologies in Engineering . 2021

机译：探索Mg0.875SR0.125Gen2合金的AB Initio计算：DFT研究理论
5. Ab initio and DFT calculations of TNT and its interaction with clay minerals: Changes on TNT spectroscopic signature. [D] . Alzate Rodriguez, Liliana F. 2006

机译：TNT的从头算和DFT计算及其与粘土矿物的相互作用：TNT光谱特征的变化。
6. Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules [O] . Piotr Matczak, Sławomir Wojtulewski -1

机译：Møller-Plesset二阶摄动理论和密度泛函理论在预测亚苯乙烯与芳族分子相互作用中的性能
7. Many-Body Perturbation Theory (MBPT) and Time-Dependent Density-Functional Theory (TD-DFT): MBPT Insights About What is Missing in, and Corrections to, the TD-DFT Adiabatic Approximation [O] . Huix-Rotllant, Miquel, Casida, Mark E. 2015

机译：多体微扰理论（mBpT）和时间依赖密度泛函理论（TD-DFT）：mBpT洞察失踪的原因，和校正，TD-DFT绝热近似

Theoretical Insight into the Interactions of TMA-Benzene and TMA-Pyrrole with B3LYP Density-Functional Theory (DFT) and ab Initio Second Order Møller-Plesset Perturbation Theory (MP2) Calculations

著录项

相似文献

相关主题

期刊订阅