机构

• 化学研究所 [6]
• 中国科学院大学 [5]
• 长春光学精密机械与物... [3]
• 西北高原生物研究所 [3]
• 金属研究所 [2]
• 新疆理化技术研究所 [1]
• 更多

采集方式

• OAI收割 [23]
• iSwitch采集 [5]

内容类型

• 期刊论文 [24]
• 会议论文 [3]
• 专著章节/文集论文 [1]

发表日期

• 2023 [1]
• 2018 [1]
• 2015 [1]
• 2014 [1]
• 2013 [6]
• 2012 [1]
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学科主题

• Materials ... [1]
• Metallurgy... [1]
• Physics, A... [1]

筛选

浏览/检索结果: 共28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 Activated dissociation of H2 on the Cu(001) surface: The role of quantum tunneling 期刊论文  OAI收割 CHINESE PHYSICS B, 2023, 卷号: 32 作者:  Yu, Xiaofan;  Tong, Yangwu;  Yang, Yong   |  收藏  |  浏览/下载：19/0  |  提交时间：2023/11/10 H-2  Cu(001)  dissociation  quantum tunneling  density functional theory (DFT)  transfer matrix method   Determination of pK (a)and the corresponding structures of quinclorac using combined experimental and theoretical approaches 期刊论文  OAI收割 JOURNAL OF MOLECULAR STRUCTURE, 2018, 卷号: 1152, 页码: 53-60 作者:  Liu, Huijuan;  Song, Dean;  Sun, Huiqing;  Jiang, Xiaohua;  Kong, Fanyu   |  收藏  |  浏览/下载：44/0  |  提交时间：2019/06/24 Quinclorac  pK(a)  Spectrophotometric method  Quantitative structure property relationship method  DFT geometry optimization   Optical, Electrical, and Catalytic Properties of Metal Nanoclusters Investigated by ab initio Molecular Dynamics Simulation: A Mini Review 专著章节/文集论文  OAI收割 出自: Photoinduced Processes at Surfaces and in Nanomaterials, Washington, DC, Washington, DC:American Chemical Society, American Chemical Society, 2015, 页码: 215-234 作者:  Meng QG(孟庆国) 收藏  |  浏览/下载：32/0  |  提交时间：2016/02/28 Metal nanocluster  DFT method , Hydrogen desorption  Thiolated Au nanocluster  Surface reaction  Photocatalysis  Metal nanocluster  DFT method , Hydrogen desorption  Thiolated Au nanocluster  Surface reaction  Photocatalysis   The interaction between cations and anionic groups inducing SHG enhancement in a series of apatite-like crystals: A first-principles study 期刊论文  OAI收割 Journal of Solid State Chemistry, 2014, 卷号: 219, 期号: 11, 页码: 138-142 作者:  Jing, Qun;  Dong, Xiaoyu;  Yang, Zhihua;  Pan, Shilie;  Zhang, Bingbing 收藏  |  浏览/下载：32/0  |  提交时间：2014/11/11 Apatite-like crystal  Origin of SHG enhancement  DFT method   Computational studies on the catalytic mechanism of phosphoketolase 期刊论文  OAI收割 computational and theoretical chemistry, 2013, 卷号: 1025, 页码: 1-7 作者:  Zhang, Jing;  Liu, Yongjun 收藏  |  浏览/下载：92/0  |  提交时间：2014/05/09 Phosphoketolase  Density functional theory (DFT) method  Reaction mechanism  THDP-dependent enzyme  Dehydration  Keto-Enol tautomerism   Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase 期刊论文  OAI收割 journal of molecular graphics & modelling, 2013, 卷号: 44, 页码: 17-25 作者:  Sheng, Xiang;  Gao, Jun;  Liu, Yongjun;  Liu, Chengbu 收藏  |  浏览/下载：22/0  |  提交时间：2014/05/09 Saccharopine dehydrogenase  L-Lysine biosynthesis  Density functional theory (DFT) method  Proton shuttle  Reaction mechanism   Theoretical studies on the common catalytic mechanism of transketolase by using simplified models 期刊论文  OAI收割 journal of molecular graphics & modelling, 2013, 卷号: 39, 页码: 23-28 作者:  Sheng, Xiang;  Liu, Yongjun;  Liu, Chengbu 收藏  |  浏览/下载：23/0  |  提交时间：2014/05/09 Transketolase  Density functional theory (DFT) method  Reaction mechanism  ThDP-dependent enzyme  2-Carbon fragment transfer   Oxygen adsorption on gamma-TiAl surfaces and the related surface phase diagrams: A density-functional theory study 期刊论文  OAI收割 Acta Materialia, 2013, 卷号: 61, 期号: 5, 页码: 1726-1738 L. Wang; J. X. Shang; F. H. Wang; Y. Chen; Y. Zhang 收藏  |  浏览/下载：26/0  |  提交时间：2013/12/24 Titanium aluminides  Surface phase diagram  Oxidation  DFT  total-energy calculations  titanium-aluminum-alloys  augmented-wave  method  initial oxidation  gamma-tial(111) surface  al intermetallics  basis-set  behavior  1st-principles  interface   The system Ta-V-Si: Thermodynamic modeling 期刊论文  OAI收割 Journal of Solid State Chemistry, 2013, 卷号: 199, 页码: 171-180 P. Broz; A. U. Khan; H. Niu; X. Q. Chen; D. Li; J. Vrestal; J. Bursik; P. Rogl 收藏  |  浏览/下载：29/0  |  提交时间：2013/12/24 Ternary alloy system  Phase diagram  DFT calculations  Thermodynamic  modeling  Calphad  transition-metal silicides  direct synthesis calorimetry  standard molar  enthalpy  augmented-wave method  vanadium silicides  tantalum silicides  crystal-structure  phase-equilibria  298.15 k  v6si5   Experimental, Quantum Chemical and Molecular Dynamics Studies of Imidazoline Molecules Against the Corrosion of Steel and Quantitative Structure-Activity Relationship Analysis Using the Support Vector Machine (SVM) Method 期刊论文  OAI收割 INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE, 2013, 卷号: 8, 期号: 9, 页码: 11228-11247 作者:  Hu, Haixiang;  Du, Lei;  Li, Xiaochun;  Zhao, Hongxia;  Zhang, Xiuhui   |  收藏  |  浏览/下载：20/0  |  提交时间：2018/06/05 imidazoline molecules  weight-loss method  DFT  molecular dynamics simulation  QSAR