机构

• 高能物理研究所 [5]
• 力学研究所 [3]
• 上海药物研究所 [3]
• 化学研究所 [2]
• 大连化学物理研究所 [2]
• 昆明植物研究所 [2]
• 更多

采集方式

• OAI收割 [18]
• iSwitch采集 [1]

内容类型

• 期刊论文 [18]
• 会议论文 [1]

发表日期

• 2024 [1]
• 2022 [2]
• 2017 [2]
• 2016 [3]
• 2015 [2]
• 2014 [2]
• 更多

学科主题

• Chemistry [1]
• Chemistry;... [1]
• Instrument... [1]
• Sustainabl... [1]
• 流体力学::化工流体... [1]

筛选

浏览/检索结果: 共19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 The emergence of machine learning force fields in drug design 期刊论文  OAI收割 MEDICINAL RESEARCH REVIEWS, 2024, 页码: 36 作者:  Chen, Mingan;  Jiang, Xinyu;  Zhang, Lehan;  Chen, Xiaoxu;  Wen, Yiming   |  收藏  |  浏览/下载：26/0  |  提交时间：2024/02/19 computational chemistry  drug design  force field  machine learning  molecular modeling   Insights into Ionic Liquids: From Z-Bonds to Quasi-Liquids 期刊论文  OAI收割 JACS Au, 2022, 卷号: 2, 期号: 3, 页码: 543-561 作者:  Wang, Yanlei;  He, Hongyan;  Wang, Chenlu;  Lu, Yumiao;  Dong, Kun   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/06/26 Bioconversion - Carbon dioxide - Computational chemistry - Environmental technology - Hydrogen bonds - Ionic liquids - Self assembly - Ultrathin films   SPONGE: A GPU-Accelerated Molecular Dynamics Package with Enhanced Sampling and AI-Driven Algorithms 期刊论文  OAI收割 CHINESE JOURNAL OF CHEMISTRY, 2022, 卷号: 40, 期号: 1, 页码: 160-168 作者:  Huang, Yu-Peng;  Xia, Yijie;  Yang, Lijiang;  Wei, Jiachen;  Yang, Yi Isaac   |  收藏  |  浏览/下载：78/0  |  提交时间：2022/01/13 Molecular dynamics  Molecular modeling  Enhanced sampling  Machine learning  Computational chemistry   Hydrogenation of Carbon Dioxide to Methanol Catalyzed by Iron, Cobalt, and Manganese Cyclopentadienone Complexes: Mechanistic Insights and Computational Design 期刊论文  OAI收割 CHEMISTRY-A EUROPEAN JOURNAL, 2017, 卷号: 23, 期号: 37, 页码: 8850-8856 作者:  Ge, Hongyu;  Chen, Xiangyang;  Yang, Xinzheng   |  收藏  |  浏览/下载：28/0  |  提交时间：2019/04/09 Base Metal Catalysts  Computational Chemistry  Cyclopentadienone Complexes  Density Functional Calculations  Hydrogenation   A comparative study of elliptical and round scramjet combustors by Improved Delayed Detached Eddy Simulation 会议论文  OAI收割 Xiamen, China, 6-9 March 2017 作者:  Yao W(姚卫);  Yuan YM(袁越明);  Li XP(李晓鹏);  Wang J(王晶);  Fan XJ(范学军) 收藏  |  浏览/下载：37/0  |  提交时间：2018/01/16 Adiabatic Flame Temperature  Aerodynamics  Boundary Layer Flow  Boundary Layers  Chemical Analysis  Combustion  Computational Chemistry  Directed Graphs  Flow Separation  Mach Number  Principal Component Analysis  Regression Analysis  Sensitivity Analysis  Spacecraft  Supersonic Aerodynamics  Supersonic Aircraft  Transients   Structural Revisions of a Class of Natural Products: Scaffolds of Aglycon Analogues of Fusicoccins and Cotylenins Isolated from Fungi 期刊论文  OAI收割 ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2016, 卷号: 55, 期号: 12, 页码: 4069-4073 作者:  Tang, Ying;  Xue, Yongbo;  Du, Guang;  Wang, Jianping;  Liu, Junjun 收藏  |  浏览/下载：58/0  |  提交时间：2016/08/22 computational chemistry  natural products  NMR spectroscopy  structure elucidation  terpenoids   A DFT Study on the Conversion of Aryl Iodides to Alkyl Iodides: Reductive Elimination of R-I from Alkylpalladium Iodide Complexes with Accessible -Hydrogens 期刊论文  OAI收割 CHEMISTRY-A EUROPEAN JOURNAL, 2016, 卷号: 22, 期号: 10, 页码: 3422-3429 作者:  Hao, Wei;  Wei, Junnian;  Chi, Yue;  Walsh, Patrick J.;  Xi, Zhenfeng   |  收藏  |  浏览/下载：37/0  |  提交时间：2019/06/20 Alkylpalladium Iodide Complexes  Computational Chemistry  Reaction Mechanisms  Reductive Elimination  Synthetic Methods   Facet Energy versus Enzyme-like Activities: The Unexpected Protection of Palladium Nanocrystals against Oxidative Damage 期刊论文  OAI收割 ACS NANO, 2016, 卷号: 10, 期号: 11, 页码: 10436-10445 作者:  Ge, CC;  Fang, G;  Shen, XM;  Chong, Y;  Wamer, WG   |  收藏  |  浏览/下载：26/0  |  提交时间：2017/07/24 palladium nanocrystals  surface facet  enzyme-like activity  antioxidants  computational chemistry  oxidative stress   Materials, Chemistry, and Simulation for Future Energy Technology 期刊论文  OAI收割 CHEMSUSCHEM, 2015, 卷号: 8, 期号: 17, 页码: 2755-2756 Aguey-Zinsou, Kondo-Francois; Wang, Da-Wei; Su, Dang-Sheng 收藏  |  浏览/下载：20/0  |  提交时间：2016/04/21 energy conversion  computational chemistry  materials science  renewable resources  sustainable chemistry   Performance of Twelve Density Functional Theory Methods in the Characterization of Three Trivalent Uranium Complexes 期刊论文  OAI收割 ACTA PHYSICO-CHIMICA SINICA, 2015, 卷号: 31, 期号: 7, 页码: 1283-1301 作者:  Ding, WJ;  Fang, WH;  Chai ZF(柴之芳);  Wang DQ(王东琪);  Chai, ZF 收藏  |  浏览/下载：25/0  |  提交时间：2016/04/18 Density functional theory  Trivalent uranium complex  Computational actinide chemistry  QTAIM