机构

• 数学与系统科学研究院 [3]
• 大连化学物理研究所 [2]
• 过程工程研究所 [2]
• 金属研究所 [1]
• 中国科学院大学 [1]
• 上海生物化学与细胞生... [1]
• 更多

采集方式

• OAI收割 [10]
• iSwitch采集 [1]

内容类型

• 期刊论文 [11]

发表日期

• 2022 [2]
• 2021 [1]
• 2018 [2]
• 2017 [1]
• 2013 [1]
• 2009 [2]
• 更多

学科主题

• Ionic Liqu... [1]
• Silica [1]

筛选

浏览/检索结果: 共11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 Selective Hydrogenation of Crotonaldehyde on SiO2-Supported Pt Clusters: A DFT Study 期刊论文  OAI收割 Advanced Theory and Simulations, 2022, 卷号: 5, 期号: 10 作者:  Song, Yang;  Hu, Chaoquan;  Li, Chang;  Ma, Meng   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/06/26 Density functional theory - Free energy - Hydrogenation - Nanoclusters - Probability density function - Product design - Silicon   AN ORTHOGONALIZATION-FREE PARALLELIZABLE FRAMEWORK FOR ALL-ELECTRON CALCULATIONS IN DENSITY FUNCTIONAL THEORY 期刊论文  OAI收割 SIAM JOURNAL ON SCIENTIFIC COMPUTING, 2022, 卷号: 44, 期号: 3, 页码: B723-B745 作者:  Gao, Bin;  Hu, Guanghu;  Kuang, Yang;  Liu, Xin   |  收藏  |  浏览/下载：24/0  |  提交时间：2023/02/07 Key words  density functional theory  all-electron calculations  total energy minimization  orthogonalization-free  scalability   Effects of Ionic Liquids on the Thermodynamics of Hydrogen Activation by Frustrated Lewis Pairs: A Density Functional Theory Study** 期刊论文  OAI收割 ChemPhysChem, 2021, 卷号: 22, 期号: 10, 页码: 968-974 作者:  Liu, Xiaoqing;  Li, Xue;  Yao, Xiaoqian;  Zhao, Weizhen;  Liu, Lei   |  收藏  |  浏览/下载：0/0  |  提交时间：2023/06/21 Density functional theory - Chemical activation - Solvents - Electronic structure - Hydrogen - Hydrogen bonds - Gibbs free energy - Density of liquids - Molecular structure   ANALYSIS OF THE MEAN FIELD FREE ENERGY FUNCTIONAL OF ELECTROLYTE SOLUTION WITH NONHOMOGENOUS BOUNDARY CONDITIONS AND THE GENERALIZED PB/PNP EQUATIONS WITH INHOMOGENEOUS DIELECTRIC PERMITTIVITY 期刊论文  OAI收割 SIAM JOURNAL ON APPLIED MATHEMATICS, 2018, 卷号: 78, 期号: 2, 页码: 1131-1154 作者:  Liu, Xuejiao;  Qiao, Yu;  Lu, Benzhou   |  收藏  |  浏览/下载：28/0  |  提交时间：2018/07/30 free energy functional  electrolyte  boundary conditions  variable dielectric  generalized Poisson-Nernst-Planck/Poisson-Boltzmann equations  energy law   Structural insight into precursor tRNA processing by yeast ribonuclease P 期刊论文  OAI收割 SCIENCE, 2018, 卷号: 362, 期号: 6415, 页码: 657-+ 作者:  Lan, Pengfei;  Chen, Juan;  Shi, Shaohua;  Wu, Jian;  Lei, Ming   |  收藏  |  浏览/下载：42/0  |  提交时间：2019/04/28 Pre-transfer-rna  Density-functional Thermochemistry  Particle Electron Cryomicroscopy  Free-energy Calculations  Metal-binding Site  Molecular-dynamics  Crystal-structure  Active-site  Biological Applications  2-metal-ion Mechanism   Elucidating ozonation mechanisms of organic micropollutants based on DFT calculations: Taking sulfamethoxazole as a case 期刊论文  OAI收割 ENVIRONMENTAL POLLUTION, 2017, 页码: 971-980 作者:  Zhang, Siyu;  Yu, Gang;  Chen, Jingwen;  Zhao, Qing;  Zhang, Xuejiao 收藏  |  浏览/下载：37/0  |  提交时间：2017/05/11 Ozonation mechanism  Organic micropollutant  Sulfamethoxazole  Density functional theory  Gibbs free energy   How significant the charge density of olefins to their epoxidation reactions over M4+-substituted zeolitic catalysts: A DFT investigation 期刊论文  OAI收割 computational and theoretical chemistry, 2013, 卷号: 1017, 页码: 109-116 作者:  Wu, Xiaomin;  Yang, Gang;  Zhou, Lijun;  Han, Xiuwen 收藏  |  浏览/下载：23/0  |  提交时间：2015/11/09 Active site  Activation free energy  Charge density  Descriptor  Density functional calculations   Structure and stability of beta-mo2c bulk and surfaces: a density functional theory study 期刊论文  iSwitch采集 Surface science, 2009, 卷号: 603, 期号: 6, 页码: 852-859 作者:  Shi, Xue-Rong;  Wang, Sheng-Guang;  Wang, Hui;  Deng, Chun-Mei;  Qin, Zhangfeng 收藏  |  浏览/下载：29/0  |  提交时间：2019/05/10 Density functional calculations  Beta molybdenum carbides  Surface free energy   Density Functional Theory on the Charged Hard-sphere Fluid Confined in Parallel Plates 期刊论文  OAI收割 Chemical Journal of Chinese Universities-Chinese, 2009, 卷号: 30, 期号: 5, 页码: 1001-1004 Y. S. Kang; H. J. Wang 收藏  |  浏览/下载：25/0  |  提交时间：2012/04/13 Density functional theory  Charged hard-sphere fluid  Modified  fundamental measure theory  free-energy model  mixtures  wall   Atomic and molecular adsorption on RhMn alloy surface: A first principles study 期刊论文  OAI收割 journal of chemical physics, 2008, 卷号: 129, 期号: 24, 页码: 244711-1-244711-8 作者:  Ma, Xiufang;  Deng, Huiqiu;  Yang, Ming-Mei;  Li, Wei-Xue 收藏  |  浏览/下载：129/0  |  提交时间：2010/11/30 ab initio calculations  adsorbed layers  adsorption  binding energy  carbon  carbon compounds  density functional theory  electronic structure  free radicals  hydrogen  manganese alloys  nitrogen  nitrogen compounds  organic compounds  oxygen  oxygen compounds  rhodium alloys  segregation  surface segregation