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[会议论文] 作者：Xu-Ri Huang,
来源：第十一届全国计算(机)化学学术会议 年份：2011
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[会议论文] 作者：Ji-Lai Li,Xu-Ri Huang,Xiang Zhang,
来源：第十一届全国量子化学会议 年份：2011
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Mechanism of Benzene Hydroxylation by High-Valent Bare Feiv=O2+:Explicit Electronic Structure Analys
[会议论文] 作者：Ji-Lai Li,Xiang Zhang,Xu-Ri Huang,
来源：中国化学会第28届学术年会 年份：2012
The conversion of benzene to phenol by high-valent bare FeO2+ was explored using density functional theory method comprehensively.The conductor like screen model (COSMO) was used to mimic the role of...
[会议论文] 作者：Ji-Lai Li,Xiang Zhang,Xu-Ri Huang,
来源：第十一届全国量子化学会议 年份：2011
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Alkali Metal Atom-Aromatic Ring: A Novel Interaction Mode Realizes Large First Hyperpolarizabilities
[会议论文] 作者：Guangtao Yu,Wei Chen,Xu-Ri Huang,Chia-chung Sun,
来源：第十一届全国量子化学会议 年份：2011
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Computational Exploration of Conformational Transition Pathway in the Allosteric Process of Calcium-
[会议论文] 作者：Ji-Lai Li,Cai-Yun Geng,Xu-Ri Huang,Chia-Chung Sun,
来源：The International Conference on Theory and Applications of C 年份：2008
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Investigation on Structures and Nonlinear Optical Properties of Lithium-Atom Surface-Doping Super-sh
[会议论文] 作者：Shao-Chen Li,Guang-Tao Yu,Wei Chen,Xu-Ri Huang,
来源：中国化学会第29届学术年会 年份：2014
Under density functional theory method,the structures and nonlinear optical(NLO)properties of Lin @cyclophenacene(n=1~3)species were investigated,where one to three Li atoms are doped over the super-s...
Computational Exploration of Conformational Transition Pathway in the Allosteric Process of Calcium-
[会议论文] 作者：Ji-Lai Li,Cai-Yun Geng,Xu-Ri Huang,Chia-Chung Sun,
来源：The International Conference on Theory and Applications of C 年份：2008
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Molecular simulations study of Ligand-release mechanism in an odorant-binding protein from the south
[会议论文] 作者：Hui Yu,Xi Zhao,Xian-li Feng,Xu-ri Huang,
来源：中国化学会第28届学术年会 年份：2012
Pheromone-binding proteins (PBP) transport hydrophobic pheromones through the aqueous medium to their receptors.The odorant binding protein (OBP) of Culex quinquefasciatus (CquiOBP1),which binds to an...
[会议论文] 作者：Xiao-Li Sun,Rui-Ping Huo,Ji-Lai Li,Xu-Ri Huang,Chia-Chung Sun,
来源：第十一届全国量子化学会议 年份：2011
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[会议论文] 作者：Xiao-Li Sun,Rui-Ping Huo,Ji-Lai Li,Xu-Ri Huang,Chia-Chung Sun,
来源：第十一届全国量子化学会议 年份：2011
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Molecular dynamics simulations investigation of Neocarzinostatin Chromophore releasing pathways from
[会议论文] 作者：Xi Zhao,Song Wang,Xu-ri Huang,Chia-chung Sun,Xue-feng Gao,
来源：第十一次中国生物物理学术大会 年份：2009
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[期刊论文] 作者：Hong-Yu Yu,Nan Gao,Hong-Dong Li,Xu-Ri Huang,Tian Cui,
来源：中国物理快报（英文版） 年份：2019
Based on density functional theory calculations,it is found that for substitutional N in diamond the C3v symmetry structure is more stable,while C3v and D2d sym...
Mechanism Insights of Ethane C-H Bond Activations by Bare [FeⅡI=O]+:Explicit Electronic Structure An
[会议论文] 作者：Xiao-Li Sun,Xu-Ri Huang,Ji-Lai Li,Rui-Ping Huo,Chia-Chung Sun,
来源：中国化学会第28届学术年会 年份：2012
Alkane C-H bond activation by various catalysts and enzymes has attracted considerable attention recently but many issues are still unanswered.The conversion of ethane to ethanol and ethene by bare [F...
Molecular dynamics simulations investigation of Neocarzinostatin Chromophore releasing pathways from
[会议论文] 作者：Xi Zhao,Song Wang,Xue-feng Gao,Xu-ri Huang,Chia-chung Sun,
来源：第十一次中国生物物理学术大会 年份：2009
...
Mechanism Insights of Ethane C-H Bond Activations by Bare [FeⅢ=O]+:Explicit Electronic Structure Ana
[会议论文] 作者：Xiao-Li Sun,Xu-Ri Huang,Ji-Lai Li,Rui-Ping Huo,Chia-Chung Sun,
来源：中国化学会第28届学术年会 年份：2012
Alkane C-H bond activation by various catalysts and enzymes has attracted considerable attention recently but many issues are still unanswered.The conversion of ethane to ethanol and ethene by bare [F...
[会议论文] 作者：Rui-Ping Huo,Xiang Zhang,Xu-Ri Huang,Ji-Lai Li,Chia-Chung Sun,
来源：中国化学会第28届学术年会 年份：2012
The methane (CH4) hydrogen abstraction reaction by linear butadiynyl radical C4H (CCCCH) has been investigated by direct ab initio dynamics over a wide temperature range 100-3000K theoretically.The po...
[会议论文] 作者：Rui-Ping Huo,Xiang Zhang,Xu-Ri Huang,Ji-Lai Li,Chia-Chung Sun,
来源：中国化学会第28届学术年会 年份：2012
The methane (CH4) hydrogen abstraction reaction by linear butadiynyl radical C4H (CCCCH) has been investigated by direct ab initio dynamics over a wide temperature range 100-3000K theoretically.The po...
[会议论文] 作者：Hui Yu,Xi Zhao,Xiao-jie Zhao,Yi-bo Wang,Xian-li Feng,Xu-ri Huang,
来源：第十一届全国量子化学会议 年份：2011
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[会议论文] 作者：Ji-Lai Li,Na Li,Xiao-Li Sun,Cai-Yun Geng,Xu-Ri Huang,Chia-Chung Sun,
来源：第十一届全国量子化学会议 年份：2011
...
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