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Ultrafast fragmentation dynamics of carbon dioxide trication induced by an intense laser field: Transient deformation route vs direct Coulomb repulsion 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2025, 卷号: 162, 期号: 11
作者:  Xu, Weiqing;  Dong, Ruichao;  Wang, Xincheng;  Chen, Ahai;  Jiang, Yuhai
Adobe PDF(7829Kb)  |  收藏  |  浏览/下载：28/1  |  提交时间：2025/04/07
Bridging mechanical properties with atomic structures of polymorphic α-synuclein fibrils by single-molecule analysis and molecular dynamics simulations 期刊论文
AGGREGATE, 2025, 卷号: 6, 页码: e70023
作者:  Bi, Lulu;  Li, Linge;  Li, Xiang;  Wu, Shaojuan;  Zhang, Xia
Adobe PDF(4227Kb)  |  收藏  |  浏览/下载：117/7  |  提交时间：2025/02/24
Cooperative Role of Conformation and Ice-Binding Groups in Ice Growth Inhibition of Antifreeze Glycoproteins 期刊论文
LANGMUIR, 2024, 卷号: 41, 期号: 1, 页码: 663-670
作者:  Liao, Yucong;  Yang, Wentao;  Sun, Zhaoru
Adobe PDF(3188Kb)  |  收藏  |  浏览/下载：86/2  |  提交时间：2025/01/13
Potency Prediction of Covalent Inhibitors against SARS-CoV-2 3CL-like Protease and Multiple Mutants by Multiscale Simulations 期刊论文
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2024, 卷号: 64, 期号: 24
作者:  Muya Xiong;  Tianqing Nie;  Zhewen Li;  Meiyi Hu;  Haixia Su
Adobe PDF(7488Kb)  |  收藏  |  浏览/下载：258/5  |  提交时间：2024/12/02
Role of the structural order of the hydration layer in regulating the heterogeneous ice nucleation efficiency 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2024, 卷号: 412
作者:  Huang, Yujie;  Liang, Wenlong;  Huang, Luyao;  Zhang, Yue;  Yang, Haijun
Adobe PDF(4638Kb)  |  收藏  |  浏览/下载：268/6  |  提交时间：2024/09/20
AISL: a LAMMPS-based automated XFEL irradiation damage simulation program 期刊论文
HE JISHU/NUCLEAR TECHNIQUES, 2024, 卷号: 47, 期号: 4
作者:  
Adobe PDF(2129Kb)  |  收藏  |  浏览/下载：254/3  |  提交时间：2024/05/11
Microenvironment of the HMOR catalyst leads to high ethylene selectivity from ketene conversion: Insights from ab initio molecular dynamics simulations 期刊论文
CHEMICAL ENGINEERING JOURNAL, 2024, 卷号: 481
作者:  Chen, Qingteng;  Liu, Jian;  Yang, Bo
Adobe PDF(7253Kb)  |  收藏  |  浏览/下载：242/2  |  提交时间：2024/02/02
Molecular rotators anchored on a rod-like anionic coordination polymer adhered by charge-assisted hydrogen bonds 期刊论文
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2023, 卷号: 26, 期号: 5, 页码: 3974-3980
作者:  Xiao, Hui;  Hu, Wei-Yu;  Wang, Qing
Adobe PDF(1331Kb)  |  收藏  |  浏览/下载：441/1  |  提交时间：2024/02/23
Accelerated Design of Ultra-High-Performance Aramid Copolymers via a High-Throughput Screening Approach 期刊论文
ACS APPLIED MATERIALS & INTERFACES, 2023, 卷号: 15, 期号: 34, 页码: 40877-40886
作者:  Yoo, Hyeonsuk;  Muthoka, Ruth M.;  Zhang, Xiangyu;  Lee, Yongjin
Adobe PDF(7138Kb)  |  收藏  |  浏览/下载：207/1  |  提交时间：2023/09/08
How to obtain high monolayer content in liquid phase exfoliation of graphene: A molecular dynamic simulation 期刊论文
JOURNAL OF MOLECULAR LIQUIDS, 2023, 卷号: 382
作者:  Cai, Lu;  Tan, Guangsu;  Jing, Xiaohan;  Wu, Yanguang;  Liu, Zhitian
Adobe PDF(4551Kb)  |  收藏  |  浏览/下载：474/0  |  提交时间：2023/05/12
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