会议专题

第八届国际分子模拟与信息技术应用学术会议

总文献量: 270篇会议类型: 国内会议会议地点: 大连主办单位: 中国化学会;大连理工大学;中科院会议日期: 2016-09-24

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CO oxidation catalyzed by silicon carbide(SiC)monolayer:A theoretical study

Nan Wang Yu Tian Jingxiang Zhao Peng Jin

1,3,4-Oxadiazole derivatives as potential antitumor agents:discovery,optimization and biological activity valuation

Yin Luo Zhi-Jun Liu Guo Chen Jing Shi Jing-Ran Li Hai-Liang Zhu

Phosphorene as a promising anchoring material for lithium-sulfur batteries:a computational study

Jingxiang Zhao Yongan Yang Ram S.Katiyar Zhongfang Chen

A Semi-Quantitative Method to Predict Conductivities of Anion Exchange Membranes Using DFT Calculation

CHEN JiaJia LI CunPu WEI ZiDong

Unraveling the role of support surface hydroxyls and its effect on the selectivity of C2 species over Rh/γ-Al2O3 catalyst in syngas conversion:A theoretical study

Riguang Zhang Tian Duan Baojun Wang Lixia Ling

Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds

Jun-ben Huang Mamatrishat Mamat Shilie Pan Zhihua Yang

Na2ZnGe2S6:A New Infrared Nonlinear Optical Material with Good Balance between Large Second-Harmonic Generation Response and High Laser Damage Threshold

Guangmao Li Kui Wu Qiong Liu Zhihua Yang Shilie Pan

The adsorption of mercury species and catalytic oxidation of Hg0 on the metal-loaded activated carbon

Lili Fan Lixia Ling Baojun Wang Riguang Zhang

Design,synthesis and biological evaluation of(1,3-diphenyl-1H-pyrazol-4-yl)methyl benzoate derivatives as potential BRAF V600E inhibitors

Ya-Juan Qin Man Xing Ya-Liang Zhang Jigar A.Makawana Ai-Qin Jiang Hai-Liang Zhu

Engineering Factor Xa Inhibitor with Multiple Platelet-Binding Sites Facilitates its Platelet Targeting

Yuanjun Zhu Ruyi Li Yuan Lin Mengyang Shui Xiaoyan Liu Huan Chen Yinye Wang

Inflammatory pathway network-based drug repositioning and molecular phenomics

Jiangyong Gu Philip S.Crosier Christopher J, Hall Lirong Chen Xiaojie Xu

The regeneration mechanisms of sulfurized α-Fe2O3 surfaces under O2 atmosphere:A density functional theory study

Baojun Wang Jiajia Song Xiaoqi Niu Lixia Ling

Jatrorrhizine hydrochloride potentiates the neuraminidase inhibitory effect of oseltamivir towards H7N9 influenza

Ye Wang Miao Yu Xiaonan Wang Xin Zhang Xizhu Wang Xuexun Fang

Molecular models of different states of the human multidrug resistance protein 4(MRP4/ABCC4)

Ya Chen Hongwei Jin Liangren Zhang Zhenming Liu

High stability and superior catalytic reactivity of nitrogen-doped graphene supporting Pt nanoparticles as a catalyst for the oxygen reduction reaction:a density functional theory study

Yu Tian Yue-jie Liu Jing-xiang Zhao Yi-hong Ding

Carbon-Doped Boron Nitride Nanosheet:An Efficient Metal-Free Electrocatalyst for the Oxygen Reduction Reaction

Jingxiang Zhao Zhongfang Chen

Na2Hg3M2S8(M = Si,Ge,and Sn):New Infrared Nonlinear Optical Materials with Strong Second Harmonic Generation Effects and High Laser-Damage Thresholds

Kui Wu Zhihua Yang Shilie Pan

Synthesis,molecular modeling and biological evaluation of 4-alkoxyquinazoline derivatives as novel inhibitors of VEGFR2

Liang Lu Ting-Ting Zhao Tian-Bao Liu Wen-Xue Sun Chen Xu Dong-Dong Li Hai-Liang Zhu

NiAs-type结构的(W1/2Al1/2)C相的稳定性与弹性性质(三号字)

王连莉赵明蒋青

The Effect of the Ratio of ”M/(B+P)” on the Configuration of Anionic Groups:Synthesis of the Borate-Phosphate LiPb4(BO3)(PO4)2

Shengshi Huang Hongwei Yu Jian Han Shilie Pan Qun Jing Ying Wang Lingyun Dong Hongping Wu Zhihua Yang Xian Wang