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浏览/检索结果: 共150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 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：16/0  |  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   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：15/0  |  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   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：34/0  |  提交时间：2022/12/23 Helium cluster  Vacancy  Tungsten  Atomistic structure  ab initio molecular dynamics   Phase behaviors of ionic liquids attributed to the dual ionic and organic nature 期刊论文  OAI收割 COMMUNICATIONS IN THEORETICAL PHYSICS, 2022, 卷号: 74, 期号: 9, 页码: 97601 作者:  Tang, Chenyu;  Wang, Yanting   |  收藏  |  浏览/下载：24/0  |  提交时间：2023/01/16 MOLECULAR-DYNAMICS SIMULATION  COARSE-GRAINED MODELS  AB-INITIO DATA  FORCE-FIELD  NANOSTRUCTURAL ORGANIZATION  SPATIAL HETEROGENEITY  BENZENE MIXTURES  TAIL AGGREGATION  CAR-PARRINELLO  CONFINED WATER   Computational Auxiliary for the Progress of Sodium-Ion Solid-State Electrolytes 期刊论文  OAI收割 ACS NANO, 2021, 卷号: 15 作者:  Yang, Kaishuai;  Liu, Dayong;  Qian, Zhengfang;  Jiang, Dongting;  Wang, Renheng   |  收藏  |  浏览/下载：38/0  |  提交时间：2022/03/21 sodium-ion solid-state electrolytes  all-solid-state sodium batteries  computational auxiliary  ab initio calculations  molecular dynamics simulations  nanoscale insight  ion transport mechanisms  sodium-ion conductor   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：45/0  |  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：48/0  |  提交时间：2021/10/15 U-Nb liquid alloys at high temperatures  Localized Nb clusters  Ab initio molecular dynamics