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浏览/检索结果: 共16条，第1-10条 帮助 限定条件 专题：河南大学    第一署名单位    第一作者单位    通讯作者单位     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Solvent effect on the fixation of CO2 catalyzed by quaternary ammonium-based ionic liquids bearing different numbers of hydroxyl groups: A combined molecular dynamics simulation and ONIOM study 期刊论文 MOLECULAR CATALYSIS, 2017, 卷号: 441, 页码: 134-139 作者:  Yang, Huiqing[1];  Guo, Jiayi[2];  Wen, Yaping[3];  Ren, Tiegang[4];  Wang, Li[5] 收藏  |  浏览/下载：3/0  |  提交时间：2019/12/23 Quaternary ammonium-based ionic liquid  ONIOM  Hydrogen bond  Molecular dynamics  Solvent effect   Effect of hydrogen bond on the viscosity of ionic liquid studied by combination of molecular dynamics and quantum chemistry 期刊论文 THEORETICAL CHEMISTRY ACCOUNTS, 2017, 卷号: 136, 期号: 9 作者:  Ma, Yuan[1];  Yang, Huiqing[2];  Guo, Jiayi[3];  Wang, Li[4];  Zhang, Jinglai[5] 收藏  |  浏览/下载：3/0  |  提交时间：2019/12/23 Ionic liquid  Viscosity  Hydrogen bond  Molecular dynamics  Quantum chemistry   First-Principles and Molecular Dynamics on A-D(II)-A Type Sensitizers for Dye-Sensitized Solar Cells: Effects of Various Anchoring Groups on Electronic Coupling and Dye Aggregation 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 卷号: 121, 期号: 26, 页码: 14019-14026 作者:  Wen, Yaping[1];  Yang, Huiqing[2];  Zheng, Danning[3];  Sun, Kenan[4];  Wang, Li[5] 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/23 Effects of pi-conjugation on electrochemical properties within hole-transporting materials for perovskite solar cells from first principle and molecular dynamics 期刊论文 ORGANIC ELECTRONICS, 2017, 卷号: 43, 页码: 96-104 作者:  Li, Yuanyuan[1];  Zhang, Yue[2];  Ma, Yuan[3];  Ren, Tiegang[4];  Wang, Li[5] 收藏  |  浏览/下载：5/0  |  提交时间：2019/12/23 Perovskite solar cells  Hole transport materials  Hole mobility  pi-conjugation   Design new hole transport materials for efficient perovskite solar cells by suitable combination of donor and core groups 期刊论文 ORGANIC ELECTRONICS, 2017, 卷号: 49, 页码: 255-261 作者:  Zhang, Yue[1];  Li, Yuanyuan[2];  Chen, Ci[3];  Wang, Li[4];  Zhang, Jinglai[5] 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/23 Hole transporting material  Perovskite  Molecular dynamics  First principle   Mechanisms for the deamination reaction of 8-oxoguanine catalyzed by 8-oxoguanine deaminase: A combined QM/MM molecular dynamics study 期刊论文 JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 2016, 卷号: 15, 期号: 8 作者:  Zhang, Xin[1];  Zhao, Yuan[2];  Duan, Xinli[3];  Zhang, Hui N.[4];  Cao, Zexing[5] 收藏  |  浏览/下载：12/0  |  提交时间：2019/12/23 8-oxoguanine  oxidative DNA damage  QM/MM method  mechanism  molecular dynamics simulation   Investigation on salt bridge interactions of mammalian prion proteins by molecular dynamics simulation 期刊论文 TURKISH JOURNAL OF BIOCHEMISTRY-TURK BIYOKIMYA DERGISI, 2016, 卷号: 41, 期号: 3, 页码: 177-188 作者:  Chen, Xiliang[1];  Chen, Xin[2];  Liu, Yafang[3] 收藏  |  浏览/下载：7/0  |  提交时间：2019/12/23 salt bridge  stability  prion  molecular dynamics (MD)  mutation   Combined QM(DFT)/MM Molecular Dynamics Simulations of the Deamination of Cytosine by Yeast Cytosine Deaminase (yCD) 期刊论文 JOURNAL OF COMPUTATIONAL CHEMISTRY, 2016, 卷号: 37, 期号: 13, 页码: 1163-1174 作者:  Zhang, Xin[1];  Zhao, Yuan[2];  Yan, Honggao[3];  Cao, Zexing[4];  Mo, Yirong[5] 收藏  |  浏览/下载：3/0  |  提交时间：2019/12/23 molecular dynamics  combined QM/MM  DFT  cytosine  enzymatic catalysis   Investigation of alanine mutations affecting insulin-like growth factor (IGF) I binding to IGF binding proteins 期刊论文 GROWTH FACTORS, 2015, 卷号: 33, 期号: 1, 页码: 40-49 作者:  Chen, Xin[1];  Duan, Danhui[2];  Zhu, Shuyan[3];  Zhang, Jinglai[4] 收藏  |  浏览/下载：4/0  |  提交时间：2019/12/23 Binding factors  insulin like growth factor (IGF)  molecular dynamics (MD) simulation  mutation effect  structural and conformational changes   A theoretical study on the mechanism and dynamics of reactions (CF3)(2)CHOCH2F/(CF3)(2)CHOCHF2 with OH radical 期刊论文 MOLECULAR PHYSICS, 2014, 卷号: 112, 期号: 22, 页码: 2987-2996 作者:  Wang, Chunzhang[1];  Wen, Jinmiao[2];  He, Hongqing[3];  Wang, Li[4] 收藏  |  浏览/下载：2/0  |  提交时间：2019/12/23 direct dynamics method  density functional theory  rate constants