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浏览/检索结果: 共675条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择题名升序题名降序提交时间升序提交时间降序作者升序作者降序发表日期升序发表日期降序 Pressure-Induced Re-Entrant Superconductivity in Transition Metal Dichalcogenide TiSe2 期刊论文  OAI收割 SMALL, 2024 作者:  Xia, Wei;  Wu, Jiaxuan;  Xia, Chengliang;  Li, Zhongyang;  Yuan, Jian   |  收藏  |  浏览/下载：7/0  |  提交时间：2024/11/22 ab initio calculations  high pressure  re-entrant superconductivity  structural transition  transition metal dichalcogenide   Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li10GeP2S12 Solid Electrolyte 期刊论文  OAI收割 MATERIALS, 2024, 卷号: 17, 期号: 8, 页码: 14 作者:  Qi, Changlin;  Zhou, Yuwei;  Yuan XZ(袁晓泽);  Peng Q(彭庆);  Yang, Yong   |  收藏  |  浏览/下载：15/0  |  提交时间：2024/05/27 Li10GeP2S12 solid electrolyte  first-principles calculation  Ewald-summation-based electrostatic energy  machine learning- and active-learning-based LAsou method  ab initio molecular dynamics   Function of cleavage strength for symmetrical tilt grain boundaries 期刊论文  OAI收割 ENGINEERING FRACTURE MECHANICS, 2024, 卷号: 295, 页码: 14 作者:  Hu SW(胡世威);  Liang, Hao;  Yin, Yihui;  Liang, Yanxiang;  Zhang, Yuanzhang   |  收藏  |  浏览/下载：58/0  |  提交时间：2024/02/05 Cleavage strength  Grain boundaries  Theoretical model  Ab initio tensile simulation  Critical energy release rate   Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method 期刊论文  OAI收割 ACS EARTH AND SPACE CHEMISTRY, 2023, 卷号: 7, 期号: 1, 页码: 142-155 作者:  He, Yuyang;  Gao, Caihong;  Wei, Wei;  Liu, Yun   |  收藏  |  浏览/下载：14/0  |  提交时间：2024/01/09 paleoredox proxy  ab initio molecular dynamics  implicit solvent model  dispersion correction  water-droplet  periodical boundary condition   Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method 期刊论文  OAI收割 ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14 作者:  He YY(何雨旸);  Gao,Caihong;  Wei,Wei;  Liu,Yun   |  收藏  |  浏览/下载：25/0  |  提交时间：2023/02/03 paleoredox proxy  ab initio molecular dynamics  implicit solvent model  dispersion correction  water-droplet  periodical boundary condition   Density Functional Theory Calculations of Equilibrium Mo Isotope Fractionation Factors among MoOxS4-x2- Species in the Aqueous Phase by the ONIOM Method 期刊论文  OAI收割 ACS EARTH AND SPACE CHEMISTRY, 2022, 页码: 14 作者:  He, Yuyang;  Gao, Caihong;  Wei, Wei;  Liu, Yun   |  收藏  |  浏览/下载：25/0  |  提交时间：2023/03/31 paleoredox proxy  ab initio molecular dynamics  implicit solvent model  dispersion correction  water-droplet  periodical boundary condition   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：61/0  |  提交时间：2022/09/16 Ab Initio molecular dynamics (AIMD)  Si-doped h-BN  Ceramic matrix composites (CMCs)  Interphase   Ab Initio Study of Structure and Transport Properties of Warm Dense Nitric Oxide 期刊论文  OAI收割 INORGANICS, 2022, 卷号: 10, 期号: 8, 页码: 13 作者:  Fu, Zhijian;  Zhang, Xianming;  Wang, Rui;  Sun, Huayang;  Lan, Yangshun   |  收藏  |  浏览/下载：26/0  |  提交时间：2023/02/24 warm dense matter  nitric oxide  structure  ab initio simulations  transport properties   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：31/0  |  提交时间：2022/12/23 Helium cluster  Vacancy  Tungsten  Atomistic structure  ab initio molecular dynamics   STRUCTURAL AND ELASTIC PROPERTIES OF AgNi10 ALLOY STUDIED WITH AB-INITIO CALCULATIONS 期刊论文  OAI收割 MATERIALI IN TEHNOLOGIJE, 2022, 卷号: 56, 期号: 2, 页码: 149-157 作者:  Liu, Jide;  Wang, Xue;  Du, Xaoming;  Xie, Ming;  Li, Jinguo   |  收藏  |  浏览/下载：62/0  |  提交时间：2022/07/01 AgNi10 alloy  ab initio calculations  elastic anisotropy  thermodynamic properties