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Quantum Dynamics Study of Vibrational Excitation and Energy Efficiency in Surmounting Energy Barrier
[会议论文] 作者：Dunyou Wang,
来源：第五届全国计算原子与分子物理学术会议 年份：2014
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A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmoun
[会议论文] 作者：Dunyou Wang,
来源：第十八届全国原子与分子物理学术会议 年份：2015
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Quantum Dynamics Study of Vibrational Excitation and Energy Efficiency in Surmounting Energy Barrier
[会议论文] 作者：Dunyou Wang,
来源：第五届全国计算原子与分子物理学术会议 年份：2014
The reactions of Cl,F and O atoms with methane recently have been the focus of experimental1-3 and theoretical4-8 investigations to study mode selective enhance...
[会议论文] 作者：Dunyou Wang,
来源：第三届全国计算原子与分子物理学术会议 年份：2010
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A seven-degree-of-freedom, time-dependent quantum dynamics study on the energy efficiency in surmoun
[会议论文] 作者：Dunyou Wang,
来源：第十八届全国原子与分子物理学术会议 年份：2015
A time-dependent,quantum reaction dynamics calculation with seven degrees of freedom was carried out to study the energy efficiency in surmounting the approximate center energy barrier of OH + CH3.The...
[会议论文] 作者：Peng Liu,Dunyou Wang,
来源：第六届全国计算原子与分子物理学术会议 年份：2016
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[会议论文] 作者：Peng Liu,Yongfang Li,Dunyou Wang,
来源：第七届全国计算原子与分子物理学术会议 年份：2018
The bimolecular nucleophilic substitution(SN2)reaction,X-+SY→ XS+Y-,serves as a paradigm reaction in organic chemistry....
[期刊论文] 作者：Chen Li,Peng Liu,Yongfang Li,Dunyou Wang,
来源：中国物理B（英文版） 年份：2018
We used a combined quantum mechanics and molecular mechanics (QM/MM) method to investigate the solvent effects and potential of mean force of the CH3F+CN-reacti...
Hybrid QM/MM Simulation with a Multilayered-representation Approach for an Ionic SN2 Reaction in Wat
[会议论文] 作者：Jing lv,Dunyou Wang,Jingxue Zhang,Yulong Xu,
来源：第十八届全国原子与分子物理学术会议 年份：2015
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[会议论文] 作者：Meixing Niu,Dunyou Wang,Jing lv,Peng Liu,
来源：第六届全国计算原子与分子物理学术会议 年份：2016
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Hybrid QM/MM Simulation with a Multilayered-representation Approach for an Ionic SN2 Reaction in Wat
[会议论文] 作者：Jing lv,Dunyou Wang,Jingxue Zhang,Yulong Xu,
来源：第十八届全国原子与分子物理学术会议 年份：2015
A multilayered-representation quantum mechanical and molecular mechanics study has been implemented for bimolecular nucleophilic substitution reaction of NH2Cl + OH- in aqueous solution in NWChem prog...
,Combined multi-level quantum mechanics theories and molecular mechanics study of water-induced tran
[期刊论文] 作者：Chen Li,Meixing Niu,Peng Liu,Yongfang Li,Dunyou Wang,
来源：中国物理B（英文版） 年份：2017
The presence of a solvent interacting with a system brings about qualitative changes from the corresponding gasphase reactions.A solvent can not only change the...
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