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Interaction and Mechanism between Imidazolium Ionic Liquids and the Zwitterionic Amino Acid Tyr: a DFT Study 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2021, 卷号: 37, 期号: 10, 页码: 10
Authors:  Wu, Zhiwei;  Ding, Weilu;  Zhang, Yaqin;  Wang, Yanlei;  He, Hongyan
Favorite  |  View/Download:38/0  |  Submit date:2021/08/31
Ionic liquids  Zwitterionic amino acid  Interaction and mechanism  Hydrogen bond effect  Van der Weals effect  
Visualized Reaction Tracking and Physical Property Analysis for a Picked 3D Area in a Reactive Molecular Dynamics Simulation System 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2021, 卷号: 37, 期号: 10, 页码: 11
Authors:  Tang, Yujie;  Zheng, Mo;  Ren, Chunxing;  Li, Xiaoxia;  Guo, Li
Favorite  |  View/Download:63/0  |  Submit date:2021/08/31
ReaxFF MD  Regional reaction tracking  Physical property  Visualization  
Peptide-based Supramolecular Colloids 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2020, 卷号: 36, 期号: 10, 页码: 16
Authors:  Xing, Ruirui;  Zou, Qianli;  Yan, Xuehai
Favorite  |  View/Download:35/0  |  Submit date:2021/03/29
Peptide  Self-assembly  Supramolecular colloid  Functionalization  Biomedical application  
Inside-Out Migration of Noble Metals in Ag2S Nanoparticles 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2020, 卷号: 36, 期号: 7, 页码: 7
Authors:  Liu, Danye;  Chen, Dong;  Liu, Hui;  Yang, Jun
Favorite  |  View/Download:43/0  |  Submit date:2020/05/21
Nanoparticle  Noble metal  Silver sulfide  Core-shell structure  Migration  
Reaction Mechanisms in the Thermal Decomposition of CL-20 Revealed by ReaxFF Molecular Dynamics Simulations 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2018, 卷号: 34, 期号: 10, 页码: 1151-1162
Authors:  Ren Chunxing;  Li Xiaoxia;  Guo Li
Adobe PDF(897Kb)  |  Favorite  |  View/Download:30/0  |  Submit date:2018/07/06
Cl-20  Thermal Decomposition  Reaction Mechanism  Reaxff Md  Evolution Of Ring Structure  
Graphdiyne with Enhanced Ability for Electron Transfer 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2018, 卷号: 34, 期号: 9, 页码: 1048-1060
Authors:  Zhao Yasong;  Zhang Lijuan;  Qi Jian;  Jin Quan;  Lin Kaifeng;  Wang Dan
Adobe PDF(3607Kb)  |  Favorite  |  View/Download:69/0  |  Submit date:2018/07/06
Graphdiyne  Gd-based Composites  Electron-transfer Enhancement  Pi-conjugated Skeleton  
Molecular Dynamics Simulation of Ozonation of p-Nitrophenol at Room Temperature with ReaxFF Force Field 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2017, 卷号: 33, 期号: 7, 页码: 1399-1410
Authors:  Wang Zi-Min;  Zheng Mo;  Xie Yong-Bing;  Li Xiao-Xia;  Zeng Ming;  Cao Hong-Bin;  Guo Li
Adobe PDF(758Kb)  |  Favorite  |  View/Download:18/0  |  Submit date:2017/08/14
P-nitrophenol  Ozonation  Reaxff Md  Radical Behavior  Reaction Mechanism  
Initial Reaction Mechanism of RP-3 High Temperature Oxidation Simulated with ReaxFF MD 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2016, 卷号: 32, 期号: 6, 页码: 1424-1433
Authors:  Liu Xiao-Long;  Li Xiao-Xia;  Han Song;  Qiao Xian-Jie;  Zhong Bei-Jing;  Guo Li
Adobe PDF(6986Kb)  |  Favorite  |  View/Download:29/0  |  Submit date:2016/08/22
Rp-3  Reaction Mechanism  Reaxff Md  Oxidation  Molecular Simulation  
Solubility of NH4VO3 in NH4H2PO4-H2O and (NH4)(3)PO4-H2O Systems 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2016, 卷号: 32, 期号: 5, 页码: 1134-1142
Authors:  Gong Xu-Li;  Zhang Chang-Qiao;  Ning Peng-Ge;  Cao Hong-Bin;  Zhang Yi
Adobe PDF(2326Kb)  |  Favorite  |  View/Download:29/0  |  Submit date:2016/07/15
Nh4vo3  Solubility  Nh4h2po4 Solution  (Nh4)(3)Po4 Solution  
Structure and Diffusivity of Oxygen in Concentrated Alkali-Metal Hydroxide Solutions: A Molecular Dynamics Simulation Study 期刊论文
ACTA PHYSICO-CHIMICA SINICA, 2015, 卷号: 31, 期号: 6, 页码: 1045-1053
Authors:  Lu Ye-Qing;  Zheng Shi-Li;  Wang Shao-Na;  Du Hao;  Zhang Yi
Adobe PDF(625Kb)  |  Favorite  |  View/Download:25/0  |  Submit date:2015/08/18
Molecular Dynamics Simulation  Oxygen  Naoh  Koh  Diffusion Coefficient