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Simulation Of Chemical Reactions In Solution Using An Ab Initio Molecular Orbital-Valence Bond Model

机译：从头算分子轨道价键模型模拟溶液中的化学反应

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Jiali Gao; Yirong Mo;
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年度 2000
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1. An Ab Initio Molecular Orbital-Valence Bond (MOVB) Method for Simulating Chemical Reactions in Solution [J] . Yirong Mo, Jiali Gao The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2000,第13期

机译：从头算的分子轨道价键（MOVB）方法模拟溶液中的化学反应
2. Ab initio QM/MM simulations with a molecular orbital-valence bond (MOVB) method: Application to an S(N)2 reaction in water [J] . Mo YR., Gao JL. Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological . 2000,第16期

机译：从头开始进行分子轨道价键（MOVB）方法的QM / MM模拟：在水中S（N）2反应中的应用
3. An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB)Approach for Chemical Reactions as Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane [J] . Lingchun Song, Yirong Mo, Jiali Gao Journal of chemical theory and computation: JCTC . 2009,第1期

机译：一种有效的化学反应哈密顿分子价键（MOVB）方法，用于氢硫化物离子和氯甲烷的亲核取代反应
4. Ab initio molecular dynamics simulations on high-temperature reaction rates of reactions KO+CO==K+CO_2, KO+C==K+CO, and K_2O+CO_2==K_2CO_3 [C] . Dong Yanhua, Li Xiaojia International Conference on Advanced Material and Manufacturing Science . 2014

机译：AB Initio分子动力学模拟反应高温反应速率KO + CO == K + CO_2，KO + C == k + CO，K_2O + CO_2 == K_2CO_3
5. Investigation of hydrogen bond interactions through the use of force fields and ab initio molecular dynamics simulations. [D] . Kuo, I-Feng William. 2002

机译：通过使用力场和从头算分子动力学模拟研究氢键相互作用。
6. An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane [O] . Lingchun Song, Yirong Mo, Jiali Gao -1

机译：化学反应的有效哈密顿分子轨道价键（MOVB）方法应用于氢硫化物离子与氯甲烷的亲核取代反应
7. Interfacing ab Initio Quantum Mechanical Method with Classical Drude Osillator Polarizable Model for Molecular Dynamics Simulation of Chemical Reactions [O] . Zhenyu Lu, Yingkai Zhang 2008

机译：具有经典磨牙Osillator可极化模型的分子动力学模拟化学反应的分子动力学模拟

Simulation Of Chemical Reactions In Solution Using An Ab Initio Molecular Orbital-Valence Bond Model

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