Revealing High Temperature Reaction Evolution With Large Scale ReaxFF Molecular Dynamics

来源 :第四届国际分子模拟大会(The International Conference on Molecular Simula | 被引量 : 0次 | 上传用户：llw88636108

【作者】

：

Xiaoxia Li Mo Zheng Li Guo Fengguan Nie

【机构】

：

StateKeyLaboratoryofMultiphaseComplexSystems,InstituteofProcessEngineering,ChineseAcademyofSciences,

【出处】

：

第四届国际分子模拟大会(The International Conference on Molecular Simula

【发表日期】

：

2016年10期

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

其他文献

Quantifying electronic effects in enzyme active sites

会议

Course-grained modeling of small-angle X-ray scattering intensity

会议

Multiresolution Study of Protein Transport in Realistically Confined Geometries by Combination of MD

会议

Reactive Molecular Dynamics Study of Dissolution Processes in Alkaline and Acid Treatment of Zeolite

　　With the aim to optimize alkaline and acid treatment of zeolites to obtain hierarchical mesoporous zeolites,dissolution and absorption mechanisms relevant t

会议

ZeoliteMesoporous FormationDissolutionAbsorptionDensity Functional TheoryMo

Many-Body Molecular DynamicsChemical and Spectroscopic Accuracy from the Gas to the Condensed Phase

会议

Predicting the activity of hydroxamic acid analogs

会议

New Methods for Construction of Coarse-grained Sites of Large Biomolecules

会议

Smoothing out non-adiabatic dynamicsDynamically weighted multiconfigurational self-consistent field

会议

Development of variational path integral molecular dynamics method with applications to quantum clus

会议

Full-internally contracted MRCI based on GUGA and hole-particle symmetry

　　Multi-reference approach is almost unavoidable for studying chemical reactions related bond breaking,photo-chemistry and photo-physics processes.At present,

会议

Revealing High Temperature Reaction Evolution With Large Scale ReaxFF Molecular Dynamics

其他学术论文