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浏览/检索结果: 共211条，第1-10条 帮助 条数/页： 5101520253035404550556065707580859095100 排序方式： 请选择作者升序作者降序发表日期升序发表日期降序题名升序题名降序提交时间升序提交时间降序 Molecular dynamics simulations of the shear and tensile mechanical properties of rare-earth metal erbium based on deep-learning potential 期刊论文  OAI收割 MATERIALS TODAY COMMUNICATIONS, 2024, 卷号: 41, 页码: 11 作者:  Xue, Hong-Tao;  Chang, Zhen;  Li, Juan;  Yang, Yan-Hong;  Ren, Jun-Qiang   |  收藏  |  浏览/下载：3/0  |  提交时间：2025/04/27 Deep-learning potential  Molecular dynamic simulations  First-principles calculations  Rare-earth erbium  Basal/prismatic interfaces  Shear and tensile deformations   Deep-learning potential molecular dynamics simulations of the structural and physical properties of rare-earth metal scandium 期刊论文  OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2024, 卷号: 242, 页码: 8 作者:  Xue, Hong-Tao;  Li, Juan;  Chang, Zhen;  Yang, Yan-Hong;  Tang, Fu-Ling   |  收藏  |  浏览/下载：1/0  |  提交时间：2025/04/27 Deep potential  Molecular dynamics simulations  First-principles calculations  Rare-earth metal Sc  Phase transformation   Hydrolysis mechanism of YbB2C2 and the microstructure of the carbon derived from the hydrolysis reaction 期刊论文  OAI收割 JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2024, 卷号: 171, 页码: 209-221 作者:  Li, Zhihui;  Zhang, Hao;  Chen, Jixin;  Wang, Jiemin;  Wang, Xiaohui   |  收藏  |  浏览/下载：68/0  |  提交时间：2024/01/08 Carbide-derived carbon  YbB2C2  Hydrolysis  Molecular cell  First-principles calculations   Inverse Electron-Demanding Diels-Alder Reactions in the Chemical Synthesis of Prenylated Indole Alkaloids Containing a Bicycle[2.2.2]diazaoctane Moiety: A Theoretical Study 期刊论文  OAI收割 CHEMISTRY-AN ASIAN JOURNAL, 2023, 卷号: 18, 期号: 7 作者:  Xu,Wenqiang;  Sun,Tian-Yu;  Di,Yingtong;  Hao,Xiaojiang;  Wu,Yun-Dong   |  收藏  |  浏览/下载：47/0  |  提交时间：2024/07/10 alkaloids  chemical synthesis  inverse-electron demanding Diels-Alder reaction  reaction mechanisms  theoretical study  BIOMIMETIC TOTAL-SYNTHESIS  CORRELATED MOLECULAR CALCULATIONS  MARINE-DERIVED FUNGUS  GAUSSIAN-BASIS SETS  (-)-VERSICOLAMIDE B  ORBITAL METHODS  BREVIANAMIDE-A  STEPHACIDIN-A  MODEL  CONCISE   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：62/0  |  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   Effects of pressure on the generalized stacking fault energy and twinning propensity of face-centered cubic metals 期刊论文  OAI收割 JOURNAL OF ALLOYS AND COMPOUNDS, 2021, 卷号: 866, 页码: 12 作者:  Yan, J. X.;  Zhang, Z. J.;  Yu, H.;  Li, K. Q.;  Hu, Q. M.   |  收藏  |  浏览/下载：75/0  |  提交时间：2021/10/15 Molecular dynamics simulations  First-principles calculations  High-pressure  High entropy alloy  Twinning  Phase transitions   First-Principles-Based Prediction of Electrochemical Oxidation and Corrosion of Copper under Multiple Environmental Factors 期刊论文  OAI收割 JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 卷号: 125, 期号: 25, 页码: 14027-14038 作者:  Walters, Lauren N.;  Huang, Liang-Feng;  Rondinelli, James M.   |  收藏  |  浏览/下载：47/0  |  提交时间：2021/12/01 REVISED POURBAIX DIAGRAMS  PARTIAL MOLAL PROPERTIES  INITIO MOLECULAR-DYNAMICS  TOTAL-ENERGY CALCULATIONS  HYDROTHERMAL SYNTHESIS  HIGH-PRESSURES  THERMODYNAMIC PROPERTIES  AQUEOUS IONS  STANDARD  TEMPERATURES   Neel-type skyrmions and their current-induced motion in van derWaals ferromagnet-based heterostructures 期刊论文  OAI收割 PHYSICAL REVIEW B, 2021, 卷号: 103, 期号: 10 作者:  Park, Tae-Eon;  Peng, Licong;  Liang, Jinghua;  Hallal, Ali;  Yasin, Fehmi Sami   |  收藏  |  浏览/下载：55/0  |  提交时间：2021/12/01 INITIO MOLECULAR-DYNAMICS  TOTAL-ENERGY CALCULATIONS  SPIN-ORBIT TORQUES  CRYSTAL  TRANSITION   Characterization of covalent binding of tyrosine kinase inhibitors to plasma proteins 期刊论文  OAI收割 DRUG METABOLISM AND PHARMACOKINETICS, 2020, 卷号: 35, 期号: 5, 页码: 456-465 作者:  Liu, Xiaoyun;  Feng, Dan;  Zheng, Mingyue;  Cui, Yongmei;  Zhong, Dafang   |  收藏  |  浏览/下载：72/0  |  提交时间：2020/12/21 Covalent tyrosine kinase inhibitors  Covalent binding  Human serum albumin  Molecular docking  Quantitative calculations  Linear modeling  Species difference   Synthesis and Protein Tyrosine Phosphatase 1B (PTP1B) Inhibitory Activity Evaluation of Novel Carbazole-Based Carbohydrazone Derivatives 期刊论文  OAI收割 CHINESE JOURNAL OF ORGANIC CHEMISTRY, 2020, 卷号: 40, 期号: 2, 页码: 478-488 作者:  Li, Yingjun;  Liu, Xuejie;  Liu, Jihong;  Gao, Lixin;  Jin, Kun   |  收藏  |  浏览/下载：55/0  |  提交时间：2020/07/01 carbohydrazone  carbazole  synthesis  PTP1B inhibitor  molecular docking  DFT calculations