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浏览/检索结果: 共26条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择提交时间升序提交时间降序发表日期升序发表日期降序题名升序题名降序作者升序作者降序 AIMD-Chig: Exploring the conformational space of a 166-atom protein Chignolin with ab initio molecular dynamics 期刊论文  OAI收割 SCIENTIFIC DATA, 2023, 卷号: 10, 期号: 1, 页码: 12 作者:  Wang, Tong;  He, Xinheng;  Li, Mingyu;  Shao, Bin;  Liu, Tie-Yan   |  收藏  |  浏览/下载：8/0  |  提交时间：2023/10/17 Interfacial structures and decomposition reactions of hybrid anion-based ionic liquids at lithium metal surface from first-principles and ab initio molecular dynamics 期刊论文  OAI收割 JOURNAL OF MOLECULAR LIQUIDS, 2022, 卷号: 366, 页码: 11 作者:  Lu, Yunxiang;  Tian, Ye;  Xu, Zhijian;  Liu, Honglai   |  收藏  |  浏览/下载：34/0  |  提交时间：2022/11/11 Ionic liquids  Hybrid anions  SEI  Interfacial  Decomposition   Theoretical prediction on structure evolution and optimal properties of silicon modified hexagonal boron nitride as interphase in SiCf/SiC composite 期刊论文  OAI收割 JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2022, 卷号: 42, 期号: 13, 页码: 5323-5333 作者:  Zhang, Siyan;  Liu, Mei;  Luo, Yixiu;  Sun, Luchao;  Wang, Jiemin   |  收藏  |  浏览/下载：41/0  |  提交时间：2022/09/16 Ab Initio molecular dynamics (AIMD)  Si-doped h-BN  Ceramic matrix composites (CMCs)  Interphase   Structures and energetics of multiple helium atoms in a tungsten monovacancy 期刊论文  OAI收割 JOURNAL OF NUCLEAR MATERIALS, 2022, 卷号: 561 作者:  Song, Chi;  Hou, Jie;  Kong, Xiang-Shan;  Chen, L.;  Wang, Sake   |  收藏  |  浏览/下载：16/0  |  提交时间：2022/12/23 Helium cluster  Vacancy  Tungsten  Atomistic structure  ab initio molecular dynamics   Implications for the Nb aggregation inherited from melt to gamma phase of U-Nb alloy 期刊论文  OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 885, 页码: 13 作者:  Shi, Yongpeng;  Zhu, Heyu;  Wang, Jiantao;  Ma, Hui;  Li, Ronghan   |  收藏  |  浏览/下载：83/0  |  提交时间：2021/11/22 U-Nb alloy  Nb aggregation  Uniform distribution  Mechanical property  Hydrogen diffusion behavior   Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study 期刊论文  OAI收割 NUCLEAR MATERIALS AND ENERGY, 2021, 卷号: 26, 页码: 8 作者:  Shi, Yongpeng;  Liu, Mingfeng;  Wang, Jiantao;  Ma, Hui;  Li, Ronghan   |  收藏  |  浏览/下载：33/0  |  提交时间：2021/10/15 U-Nb liquid alloys at high temperatures  Localized Nb clusters  Ab initio molecular dynamics   Localized Nb clusters in U-Nb liquid alloys: An ab initio molecular dynamics study 期刊论文  OAI收割 NUCLEAR MATERIALS AND ENERGY, 2021, 卷号: 26, 页码: 8 作者:  Shi, Yongpeng;  Liu, Mingfeng;  Wang, Jiantao;  Ma, Hui;  Li, Ronghan   |  收藏  |  浏览/下载：29/0  |  提交时间：2021/10/15 U-Nb liquid alloys at high temperatures  Localized Nb clusters  Ab initio molecular dynamics   The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium-Metal Anode Surface 期刊论文  OAI收割 JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2021, 卷号: 12, 期号: 4, 页码: 1300-1306 作者:  Liu, Yue;  Yu, Peiping;  Wu, Yu;  Yang, Hao;  Xie, Miao   |  收藏  |  浏览/下载：7/0  |  提交时间：2021/12/01 Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2020, 卷号: 45, 页码: 92-97 作者:  Zhang, Haijun;  Li, Chenhui;  Djemia, Philippe;  Yang, Rui;  Hu, Qingmiao   |  收藏  |  浏览/下载：11/0  |  提交时间：2021/02/02 Elastic constant  First-principle  Molecular dynamics  Vibration  Aluminum   Prediction on temperature dependent elastic constants of "soft" metal Al by AIMD and QHA 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2020, 卷号: 45, 页码: 92-97 作者:  Zhang, Haijun;  Li, Chenhui;  Djemia, Philippe;  Yang, Rui;  Hu, Qingmiao   |  收藏  |  浏览/下载：10/0  |  提交时间：2021/02/02 Elastic constant  First-principle  Molecular dynamics  Vibration  Aluminum