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Enzymatic Catalysis and Excited-State Dynamics of Bio-related Systems: Insight from QM/MM Simulation
[会议论文] 作者：Zexing CAO,
来源：2014国际分子生物物理学前沿研讨会暨2014计算化学国际前沿研讨会 年份：2014
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[会议论文] 作者：Zexing Cao,
来源：第十三届全国量子化学会议 年份：2017
Both enzymatic and non-enzymatic catalyses generally comprise many nonchemical steps,such as the formation of reactive configuration and the activation of p...
[会议论文] 作者：Chun Zhu,Zexing Cao,
来源：第十一届全国量子化学会议 年份：2011
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Acid-Catalyzed Reactions of Twisted Amides in Water Solution: Competition between Hydration and Hydr
[会议论文] 作者：Binju Wang,Zexing Cao,
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：Junfeng Li,Zexing Cao,
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：Shaobin Tang,Zexing Cao,
来源：第七届国际分子模拟与信息技术应用学术会议 年份：2014
Graphene oxides (GOs) may offer extraordinary potential in the design of novel catalytic systems due to the presence of various oxygen functional groups and the...
[会议论文] 作者：Shaobin Tang,Zexing Cao,
来源：第七届国际分子模拟与信息技术应用学术会议 年份：2014
The interactions of ammonia with graphene oxides (GO) were studied by density functional theory calculations.Our results indicate that the adsorption of NH3...
[会议论文] 作者：Mingjun Sun,Zexing Cao,
来源：中国化学会第30届学术年会 年份：2016
The orbital control of electron transport provides an important concept to design high-conductance nanoelectronic device with the aromatic hydrocarbons....
[会议论文] 作者：Yuanyuan Li,Zexing Cao,
来源：第十三届全国量子化学会议 年份：2017
Furan,as the basic unit of furan-based biofuels,can be synthesized from the catalytic conversion of cellulosic biomass,and its combustion chemistry has been...
Theoretical Investigations on the Catalytic Activity and Photoelectronic Properties of Metal Corrole
[会议论文] 作者：Chun Zhu,Zexing Cao,
来源：第十二届全国量子化学会议 年份：2014
Corroles,as the ring-contracted analogues of porphyrins have attracted considerable attentions recently owing to their novel electronic,catalytic,and photoelectronic properties.Herein we systematicall...
The Effect of Different Protonation State of Amino Group on Enzymatic Catalytic Mechanism: An Ab Ini
[会议论文] 作者：Yuan Zhao,Zexing Cao,
来源：第十二届全国量子化学会议 年份：2014
The different protonation state of amino group can bring quite different catalytic mechanism in enzymatic process.Herein,based on state-of-the-art ab initio QM/MM MD simulations,the catalytic mechanis...
Acid-Catalyzed Reactions of Twisted Amides in Water Solution: Competition between Hydration and Hydr
[会议论文] 作者：Binju Wang,Zexing Cao,
来源：第十一届全国量子化学会议 年份：2011
...
Catalytic and Photoelectronic Properties of Metal-Corroles: Insight from Density Functional Calculat
[会议论文] 作者：Chun Zhu,Zexing Cao,
来源：International Conference on Theoretical and High Performance 年份：2013
Corroles, as the ring-contracted analogues of porphyrins, are also aromatic macrocyclic systems constructed by the four conjugated pyrrole rings.Similar to metal-porphyrins, metal-corroles exhibit nov...
Ab initio insight into ultrafast nonadiabatic decay of hypoxanthine and allopurinol in the low-lying
[会议论文] 作者：Xugeng Guo,Zexing Cao,
来源：International Conference on Theoretical and High Performance 年份：2013
Nonadiabatic dynamics simulations at the SA-CASSCF level were performed for hypoxanthine and allopurinol in order to obtain deep insight into the lifetime of the optically bright S1(1ππ*) excited stat...
Electronic and Optical Properties of Low-Dimensional B2CN Nanomaterials:Insight from First-Principle
[会议论文] 作者：Jin Xia Liang,Zexing Cao,
来源：第十一届全国量子化学会议 年份：2011
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Electronic and Optical Properties of Low-Dimensional B2CN Nanomaterials:Insight from First-Principle
[会议论文] 作者：Jin Xia Liang,Zexing Cao,
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：Yuan Zhao,Xugeng Guo,Zexing Cao,
来源：第十二届全国量子化学会议 年份：2014
Enzymatic catalysis and photoinduced excited-state dynamics of DNA nucleobases have attracted considerable interest over the past decades.Using ab initio QM...
[会议论文] 作者：Ruibo Wu,Zexing Cao,Yingkai Zhang,
来源：第六届国际理论化学、分子模拟和生命科学研讨会暨科学计算和模拟软件发展平台学术交流会 年份：2011
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[会议论文] 作者：Ruibo Wu,Zexing Cao,Yingkai Zhang,
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：Honglang Yu,Jun Zhu,Zexing Cao,
来源：第十一届全国量子化学会议 年份：2011
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