机构

• 大连化学物理研究所 [20]
• 化学研究所 [4]
• 武汉物理与数学研究所 [3]
• 金属研究所 [2]
• 近代物理研究所 [2]
• 地理科学与资源研究所 [1]
• 更多

采集方式

• OAI收割 [34]
• iSwitch采集 [1]

内容类型

• 期刊论文 [34]
• SCI/SSCI论文 [1]

发表日期

• 2019 [1]
• 2018 [3]
• 2016 [1]
• 2013 [1]
• 2012 [6]
• 2011 [3]
• 更多

学科主题

• 物理化学 [3]

筛选

浏览/检索结果: 共35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 A TD-DFT investigation of the photo-induced excited state intramolecular proton transfer dynamics for the novel 5,5 '-(9,9-dihexyl-9H-fluorene-2,7-diyl)bis(2-benzo[d]thiazol-2-yl)phenol) system 期刊论文  OAI收割 JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 2019, 页码: 7 作者:  Yang, Dapeng;  Song, Xiaoyan;  Zhang, Tianjie;  Gao, Haiyan   |  收藏  |  浏览/下载：58/0  |  提交时间：2019/12/02 charge density difference  dual hydrogen bonds  electronic densities  infrared vibrational spectra  potential energy surfaces   Theoretical studies for the infrared spectra of Ar-CO2 complex: Fundamental and combination bands 期刊论文  OAI收割 SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2018, 卷号: 204, 页码: 308-316 作者:  Zhao, Aiqing;  Shi, Lipeng;  Tian, Yanshan;  Zheng, Limin;  Zheng, Rui   |  收藏  |  浏览/下载：33/0  |  提交时间：2018/11/05 Ar-co2 Complex  Potential Energy Surfaces  Intermolecular Vibrational Modes  Fundamental Band  Combination Bands   Elaborating a new excited state intramolecular proton transfer (ESPT) mechanism for a new pi-conjugated dye 2,2'-((5-(2-(4-methoxyphenyl) ethenyl)-benzene-1,1-diyl)-bis-(nitrilomethylylidene)-diphenol) 期刊论文  OAI收割 CANADIAN JOURNAL OF CHEMISTRY, 2018, 卷号: 96, 期号: 3, 页码: 351-357 作者:  Yang, Dapeng;  Jia, Min;  Song, Xiaoyan;  Zhang, Qiaoli   |  收藏  |  浏览/下载：25/0  |  提交时间：2019/06/20 Esipt  Aim  Mos  Potential Energy Surfaces   Insight into the new excited-state intramolecular proton transfer (ESIPT) mechanism of N,N '-bis(salicylidene)-p-phenylenediamine (p-BSP) 期刊论文  OAI收割 CHEMICAL PHYSICS, 2018, 卷号: 501, 页码: 53-59 作者:  Hao, Jiaojiao;  Yang, Yang   |  收藏  |  浏览/下载：19/0  |  提交时间：2019/06/20 Esipt  Tddft  Intramolecular Hydrogen Bond  Potential Energy Surfaces  Proton Transfer Mechanism   Excited state proton transfer coupled with twisted intermolecular charge transfer for N,N-dimethylanilino-1,3-diketone in high polar acetonitrile solvent 期刊论文  OAI收割 JOURNAL OF MOLECULAR LIQUIDS, 2016, 卷号: 220, 页码: 735-741 作者:  Zhao, Jinfeng;  Yang, Yang   |  收藏  |  浏览/下载：31/0  |  提交时间：2019/06/20 Hydrogen Bond  Esipt  Tict  Frontier Molecular Orbitals  Potential Energy Surfaces   Stability of polar ZnO surfaces studied by pair potential method and local energy density method 期刊论文  OAI收割 theoretical chemistry accounts, 2013, 卷号: 133, 期号: 1, 页码: 1427 作者:  Sun, Keju;  Su, Hai-Yan;  Li, Wei-Xue 收藏  |  浏览/下载：28/0  |  提交时间：2014/09/11 ZnO  Polar surfaces  The stability  Pair potential method  Local energy density method   An eight-dimensional quantum mechanical Hamiltonian for X+YCZ(3) system and its applications to H+CH4 reaction 期刊论文  OAI收割 JOURNAL OF CHEMICAL PHYSICS, 2012, 卷号: 137, 期号: 17 作者:  Liu, Rui;  Xiong, Hongwei;  Yang, Minghui 收藏  |  浏览/下载：29/0  |  提交时间：2015/06/25 atom-molecule reactions  excited states  heat of reaction  hydrogen neutral atoms  organic compounds  potential energy surfaces  quantum chemistry  reaction rate constants  vibrational states   Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity 期刊论文  OAI收割 journal of chemical physics, 2012, 卷号: 137, 期号: 14, 页码: 1447011 作者:  Frankcombe, Terry J.;  Collins, Michael A.;  Zhang, Dong H. 收藏  |  浏览/下载：28/0  |  提交时间：2013/10/11 adsorbed layers  interpolation  potential energy surfaces  sorption   New Implementation of Semi-classical Dynamic Simulation on the Photoisomerization of cis- and trans-Isomers of Free Stilbene 期刊论文  OAI收割 ACTA CHIMICA SINICA, 2012, 卷号: 70, 页码: 1869-1876 作者:  Lei Yibo;  Zhu Chaoyuan;  Wen Zhenyi;  Lin Sheng-Hsien   |  收藏  |  浏览/下载：19/0  |  提交时间：2018/07/05 New Implementation Of Semi-classical Dynamic Simulation  Constrained Hamiltonian System  Zhu-nakamura Theory  Isomerization Of Cis And Trans-stilbene  Two Dimensional Analytical Potential Energy Surfaces   The investigation of nonadiabatic effects for the N+ND -> N-2+D reaction 期刊论文  OAI收割 international journal of quantum chemistry, 2012, 卷号: 112, 期号: 15, 页码: 2710-2714 作者:  Zhang, Ai-Jie;  He, Guo-Zhong 收藏  |  浏览/下载：22/0  |  提交时间：2015/11/12 nonadiabatic quantum dynamics  potential energy surfaces  time-dependent wavepacket  nonadiabatic transition