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Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

机译：块局部密度泛函理论（BLDFT），佐剂耦合，及其在价键理论中代表反应势能表面的应用

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Alessandro Cembran; Lingchun Song; Yirong Mo; Jiali Gao;
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年度 2009
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1. Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond heory for Representing Reactive Potential Energy Surfaces [J] . Alessandro Cembran, Lingchun Song, Yirong Mo Journal of chemical theory and computation: JCTC . 2009,第10期

机译：块局部密度泛函理论（NLDFT），绝热耦合及其在价键理论中代表反应性势能面的应用
2. On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory [J] . Song LC, Gao JL The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第50期

机译：基于从头算价键理论的绝热和绝热势能面的构造
3. On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory [J] . Song LC, Gao JL The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2008,第50期

机译：基于从头算价键理论的绝热和绝热势能面的构造
4. Potential energy surfaces of actinide and transfermium nuclei from multi-dimensional constraint covariant density functional theories [C] . Bing-Nan Lu, Jie Zhao, En-Guang Zhao, Conference on Nuclear Structure and Related Topics . 2012

机译：来自多维约束协助密度官能理论的椎平方和转移核的潜在能量表面
5. Probing the Adsorption Behavior of 4,5-Diazafluoren-9-one and Its Schiff Base Derivatives on SIlver and Gold Nanosurfaces Using Raman Spectroscopy, Density Functional Theory and Potential Energy Distribution Calculations. [D] . McCoy, Rhonda Patrice. 2012

机译：使用拉曼光谱，密度泛函理论和势能分布计算，探讨4，5-二氮杂芴-9-一及其席夫碱衍生物在银和金纳米表面上的吸附行为。
6. Block-Localized Density Functional Theory (BLDFT) Diabatic Coupling and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces [O] . Alessandro Cembran, Lingchun Song, Yirong Mo, -1

机译：块局域密度泛函理论（BLDFT）非绝热耦合以及他们在价键理论用于代表反应势能面
7. On the Construction of Diabatic and Adiabatic Potential Energy Surfaces Based on Ab Initio Valence Bond Theory † [O] . Lingchun Song, Jiali Gao 2008

机译：基于ab initio价键理论构建非绝热和绝热势能面†
8. Comparative Study of Nonlocal Density Functional Theory and ab initio Methods:The Potential Energy Surface of sym-Triazine Reactions [R] . Pai, S. V., Chabalowski, C. F., Rice, B. M. 1996

机译：非局域密度泛函理论与从头算方法的比较研究：sym-三嗪反应的势能面

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

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