机构

• 大连化学物理研究所 [53]
• 化学研究所 [16]
• 近代物理研究所 [16]
• 武汉物理与数学研究所 [8]
• 金属研究所 [6]
• 地理科学与资源研究所 [4]
• 更多

采集方式

• OAI收割 [114]
• iSwitch采集 [8]

内容类型

• 期刊论文 [120]
• SCI/SSCI论文 [1]
• 会议论文 [1]

发表日期

• 2021 [2]
• 2019 [7]
• 2018 [9]
• 2017 [8]
• 2016 [7]
• 2015 [10]
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学科主题

• 物理化学 [5]
• 材料科学与物理化学 [2]
• Physics [1]
• 物理化学与绿色催化 [1]

筛选

浏览/检索结果: 共122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 Vibrational Energy Transfer in CO+N-2 Collisions: A Database for V-V and V-T/R Quantum-Classical Rate Coefficients 期刊论文  OAI收割 MOLECULES, 2021, 卷号: 26, 期号: 23, 页码: 27 作者:  Hong, Qizhen;  Bartolomei, Massimiliano;  Coletti, Cecilia;  Lombardi, Andrea;  Sun, Quanhua   |  收藏  |  浏览/下载：43/0  |  提交时间：2022/03/05 vibrational energy transfer  inelastic scattering  potential energy surface  rate coefficients database  quantum-classical nuclear dynamics  quasi-classical trajectories   Physically inspired atom-centered symmetry functions for the construction of high dimensional neural network potential energy surfaces 期刊论文  OAI收割 COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 186, 页码: 7 作者:  Zhang, Kangyu;  Yin, Lichang;  Liu, Gang   |  收藏  |  浏览/下载：32/0  |  提交时间：2021/03/15 Machine learning  Potential energy surface  Atom centered symmetry function  Solid electrolyte  Molecular dynamics simulation   Reconsider the fluorescence properties of 5-ASA and its sensing mechanism for iodide ion 期刊论文  OAI收割 SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 223, 页码: 8 作者:     |  收藏  |  浏览/下载：239/0  |  提交时间：2019/12/02 I- detecting  Potential energy surface  Transition state  Charge transfer  Proton transfer   An ab initio-based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H-2 + HS -> H2S + H reaction 期刊论文  OAI收割 JOURNAL OF COMPUTATIONAL CHEMISTRY, 2019, 卷号: 40, 期号: 10, 页码: 1151-1160 作者:  Liu, Shu;  Xu, Xin;  Chen, Jun;  Zhang, Dong H.   |  收藏  |  浏览/下载：337/0  |  提交时间：2019/06/20 potential energy surface  differential cross sections  H-2 + SH  quantum dynamics  time-dependent wave packet   An ab initio-based global potential energy surface for the sh3 system and full-dimensional state-to-state quantum dynamics study for the h-2 + hs -> h2s + h reaction 期刊论文  iSwitch采集 Journal of computational chemistry, 2019, 卷号: 40, 期号: 10, 页码: 1151-1160 作者:  Xu, Xin;  Chen, Jun;  Liu, Shu;  Zhang, Dong H. 收藏  |  浏览/下载：311/0  |  提交时间：2019/05/08 Potential energy surface  Differential cross sections  H-2 + sh  Quantum dynamics  Time-dependent wave packet   Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: A theoretical investigation 期刊论文  OAI收割 SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2019, 卷号: 210, 页码: 159-164 作者:  Song, Xiaoyan;  Zhang, Tianjie;  Zhang, Qiaoli;  Yang, Dapeng;  Yang, Guang   |  收藏  |  浏览/下载：62/0  |  提交时间：2019/06/20 Dual intramolecular hydrogen bonds  Steady state spectra  Infrared vibrational spectra  Frontier molecular orbital  Charge density difference  Potential energy surface   Excited state hydrogen bond and proton transfer mechanism for (2-hydroxy-4-methoxyphenyl)(phenyl)-methanone azine: a theoretical investigation 期刊论文  iSwitch采集 Spectrochimica acta part a-molecular and biomolecular spectroscopy, 2019, 卷号: 210, 页码: 159-164 作者:  Yang, Dapeng;  Yang, Guang;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli 收藏  |  浏览/下载：76/0  |  提交时间：2019/05/08 Dual intramolecular hydrogen bonds  Steady state spectra  Infrared vibrational spectra  Frontier molecular orbital  Charge density difference  Potential energy surface   A new potential energy surface of the LiHO+ system and the dynamics studies of the O + LiH+ reaction 期刊论文  OAI收割 CHEMICAL PHYSICS LETTERS, 2019, 卷号: 715, 页码: 123-128 作者:  Wang, Meishan;  He, Di;  Zhang, Tianqi;  Yuan, Jiuchuan   |  收藏  |  浏览/下载：39/0  |  提交时间：2019/06/20 Potential energy surface  Quasi-classical trajectory method  Reaction dynamics  Differential cross section  Integral reaction cross section   A new potential energy surface of the liho+ system and the dynamics studies of the o + lih+ reaction 期刊论文  iSwitch采集 Chemical physics letters, 2019, 卷号: 715, 页码: 123-128 作者:  He, Di;  Zhang, Tianqi;  Yuan, Jiuchuan;  Wang, Meishan 收藏  |  浏览/下载：54/0  |  提交时间：2019/05/08 Potential energy surface  Quasi-classical trajectory method  Reaction dynamics  Differential cross section  Integral reaction cross section   Solvation effect on the ESIPT mechanism of 2-(4 '-amino-2 '-hydroxyphenyl)-1H-imidazo- [4,5-c]pyridine 期刊论文  OAI收割 JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 2018, 卷号: 367, 页码: 261-269 作者:  Wang, Yi;  Tang, Zhe;  Lu, Meiheng;  Liu, Kangjing;  Zhao, Yanliang   |  收藏  |  浏览/下载：76/0  |  提交时间：2019/06/20 ESIPT  Molecular electrostatic potential surface  Frontier molecular orbitals  Potential-energy curves