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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Influence of original and simulated microscopic units on SHG response in semiorganic NLO materials

Dianwei Hou Bing-Hua Lei Shilie Pan Bingbing Zhang Zhihua Yang

Insight into the Effect of Promoter Mn on Ethanol Formation from Syngas on a Mn-Promoted MnCu(211)Surface:A Comparison with a Cu(211)Surface

Riguang Zhang Guiru Wang Baojun Wang Lixia Ling

Structure,stability,mechanical and electronic properties of Fe-P binary compounds by firstprinciples calculations

Jing Wu XiaoYu Chong Rong Zhou YeHua Jiang Jing Feng

聚噻吩(P3HT)/PC61BM体系的耗散粒子动力学(DPD)模拟

杜春苗纪玉金薛军威侯廷军唐建新李述汤李有勇

Binding Mode of Activators and Human Uncoupling Protein 1:A Combined Ligand-and Receptor-based Approach

Hong-Yuan Lu Yuan Huang Yan-Hua Fan Dan-Dan Li Xin Li Jian Wang Qing-Chun Zhao

Reinvestigation and Characterization of the Magnesium Borate Fluoride Mg5(BO3)F

Chunyan Bai Shujuan Han Shilie Pan Qiang Bian Zhihua Yang Xingwen Zhang Xiaoxia Lin Qun Jing

The effect of g-Al2O3 surface hydroxylation on the stability and nucleation of Ni in Ni/g-Al2O3 atalyst:a theoretical study

Zhixue Liu Yuhan Wang Jingrui Lia Riguang Zhang

Evidence of ”new hot spots” from determining the nonlinear optical behavior of materials:mechanistic studies of the vanadium borate crystal,Na3VO2B6O11

Xin Su Zhihua Yang Ming-Hsien Lee Shilie Pan Ying Wang Xiaoyun Fan Zhenjun Huang Bingbing Zhang

First Principle Assisted Prediction of the Birefringence Values of Functional Inorganic Borate Materials

Qiang Bian Zhihua Yang Lingyun Dong Shilie Pan Hui Zhang Hongping Wu Hongwei Yu Wenwu Zhao Qun Jing

Superhard and high-strength yne-diamond semimetals

Meng Hu Quan Huang Zhisheng Zhao Bo Xu Dongli Yu Julong He

Discovery of Fluoroquinolone derivatives as potent,selective inhibitors of PI3Kγ

Shao Sha Hong-Wei Han Fei Gao Tian-Bao Liu Zhen Li Chi Xu Wei-Qing Zhong Hai-Liang Zhu

Pyridine derivative/graphene nanoribbon composites as molecularly tunable heterogeneous electrocatalysts for the oxygen reduction reaction

Huiying Zhang Jingxiang Zhao Qinghai Cai

Impurity effects of transverse Ising model with multi-impurity

Xuchu Huang Zhihua Yang

Design,Synthesis and Evaluation of Benzenesulfonamide-substituted 1,5-Diarylpyrazoles containing Phenylacetohydrazide Derivatives as COX-1/COX-2 Agents Against Solid Tumors

Xiao-Yuan Lu Zhong-Chang Wang Ting Wei Xiao-qiang Yan Peng-Fei Wang Hai-Liang Zhu

Comparison and discovery of potential non-covalent CD38 inhibitors by virtual screening strategy based on natural substrates and known inhibitors

Xiwen Xue Wenjie Zhu Liangren Zhang Yongjuan Zhao Zhenming Liu

小分子脂肪酸甲酯模型化合物在HZSM-5分子筛上吸附理论研究

闫昊刘熠斌

碱金属阳离子对Cu+Y催化甲醇氧化羰基化性能影响的密度泛函理论研究

张艳青郑华艳章日光李摇忠王宝俊赵秋勇

Electronic structure,anisotropic elastic and thermal properties of the η phase Fe6W6C

XiaoYu Chong YeHua Jiang Rong Zhou Hong Zhu Jing Feng

Experimental and Theoretical Studies on the Linear and Nonlinear Optical Properties of Lead Phosphate Crystal LiPbPO4

Guopeng Han Qiong Liu Ying Wang Xin Su Zhihua Yang Shilie Pan

硼钒晶体Na3VO2B6O11的机理研究:确定非线性光学性能材料“新热点”

苏欣杨志华李明宪潘世烈王颖范晓云黄正军张兵兵