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浏览/检索结果: 共1678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题名升序题名降序作者升序作者降序发表日期升序发表日期降序 Electronic signal for mechanical failure in two-dimensional g-SiC 期刊论文  OAI收割 SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 2024, 卷号: 39, 期号: 6, 页码: 5 作者:  Li, Jing;  Shi, Tan;  Lu, Chenyang;  Peng Q(彭庆)   |  收藏  |  浏览/下载：0/0  |  提交时间：2024/05/27 instability  mechanical properties  electronic properties  two-dimensional SiC  first-principles calculations  mechanical failure   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：0/0  |  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   Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface 期刊论文  OAI收割 JOURNAL OF CHEMICAL PHYSICS, 2024, 卷号: 160, 期号: 8, 页码: 15 作者:  Hong QZ(洪启臻);  Storchi, Loriano;  Coletti, Cecilia;  Li, Jia;  Sun QH(孙泉华)   |  收藏  |  浏览/下载：9/0  |  提交时间：2024/05/14 Interfacial structures and dissociation reactions of protic ionic liquids on Li metal surface: A combined first-principles and ab initio molecular dynamics investigation 期刊论文  OAI收割 CHEMICAL PHYSICS LETTERS, 2024, 卷号: 836, 页码: 6 作者:  Liu, Na;  Liang, Jinwei;  Lu, Yunxiang;  Xu, Zhijian;  Liu, Honglai   |  收藏  |  浏览/下载：17/0  |  提交时间：2024/02/27 Protic ionic liquids  Dissociation reactions  SEI  Li metal   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：38/0  |  提交时间：2024/02/05 Cleavage strength  Grain boundaries  Theoretical model  Ab initio tensile simulation  Critical energy release rate   Distributed Multi-GPU Ab Initio Density Matrix Renormalization Group Algorithm with Applications to the P-Cluster of Nitrogenase 期刊论文  OAI收割 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2024, 卷号: 20, 期号: 2, 页码: 775-786 作者:  Xiang, Chunyang;  Jia, Weile;  Fang, Wei-Hai;  Li, Zhendong   |  收藏  |  浏览/下载：0/0  |  提交时间：2024/05/20 Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations 期刊论文  OAI收割 INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748 作者:  Tan, Yongkang;  Tao, Xiaoma;  Ouyang, Yifang;  Peng Q(彭庆)   |  收藏  |  浏览/下载：5/0  |  提交时间：2024/02/05 Irida-graphene  Hydrogen storage  Titanium decoration  First-principles calculation   Collision integrals of electronically excited atoms in air plasmas. I. N-N and O-O interactions 期刊论文  OAI收割 PLASMA SOURCES SCIENCE & TECHNOLOGY, 2023, 卷号: 32, 期号: 12, 页码: 28 作者:  Zhao, Wensheng;  Hong, Qizhen;  Yang, Chao;  Sun, Quanhua;  Hu, Yuan   |  收藏  |  浏览/下载：6/0  |  提交时间：2024/01/02 collision integrals  potential energy curves  air plasmas  N-N and O-O interactions  electronic excitation   Topological states of thermoelectric Yb-filled skutterudites 期刊论文  OAI收割 PHYSICAL REVIEW B, 2023, 卷号: 107, 期号: 12, 页码: 125202 作者:  Pang, HongJie;  Yu, Hao;  Li, WeiJian;  Chen, LiuCheng;  Qiu, PengFei   |  收藏  |  浏览/下载：10/0  |  提交时间：2023/06/15 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：5/0  |  提交时间：2024/01/09 paleoredox proxy  ab initio molecular dynamics  implicit solvent model  dispersion correction  water-droplet  periodical boundary condition