机构

• 化学研究所 [4]
• 大连化学物理研究所 [3]
• 物理研究所 [1]
• 金属研究所 [1]
• 福建物质结构研究所 [1]
• 近代物理研究所 [1]
• 更多

采集方式

• OAI收割 [12]

内容类型

• 期刊论文 [12]

发表日期

• 2014 [1]
• 2013 [1]
• 2012 [1]
• 2011 [1]
• 2009 [1]
• 2006 [1]
• 更多

学科主题

• 材料科学与物理化学 [1]

筛选

浏览/检索结果: 共12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 Ab initio studies of isomerization and dissociation reactions of methyl peroxynitrate 期刊论文  OAI收割 STRUCTURAL CHEMISTRY, 2014, 卷号: 25, 期号: 3, 页码: 859-871 作者:  Wei, Wen-mei;  Zheng, Ren-hui;  Wu, Yun-kai;  Pan, Yue-li;  Yang, Fan   |  收藏  |  浏览/下载：22/0  |  提交时间：2019/04/09 Methyl Peroxynitrate  Ab Initio  Isomerization  Dissociation  Potential Energy Surface   Accurate double many-body expansion potential energy surface by extrapolation to the complete basis set limit and dynamics calculations for ground state of NH2 期刊论文  OAI收割 JOURNAL OF COMPUTATIONAL CHEMISTRY, 2013, 卷号: 34, 期号: 19, 页码: 1686 Li, YQ; Yuan, JC; Chen, MD; Ma, FC; Sun, MT 收藏  |  浏览/下载：33/0  |  提交时间：2014/01/16 potential energy surface  ab initio  double many-body expansion  CBS limit   Theoretical Studies of the Reaction Paths and Rate Constants for SiH4 + H System 期刊论文  OAI收割 Asian Journal of Chemistry, 2012, 卷号: 24, 期号: 4, 页码: 1798-1804 作者:  Qi, Chuansong;  Sun XM(孙孝敏) 收藏  |  浏览/下载：18/0  |  提交时间：2016/04/27 Direct dynamics studies  Variational transition-state theory  H + SiH4 System  Ab initio potential energy surface  Rate constants   Composition and orientation dependence of the interfacial energy in Fe-Cr stainless steel alloys 期刊论文  OAI收割 Physica Status Solidi B-Basic Solid State Physics, 2011, 卷号: 248, 期号: 9, 页码: 2087-2090 S. Lu; Q. M. Hu; B. Johansson; L. Vitos 收藏  |  浏览/下载：14/0  |  提交时间：2012/04/13 anisotropy  interfacial energy  stainless steels  ab initio  spinodal decomposition  surface-energy  potential model  3d metals  ab-initio  system  approximation  magnetism   Stacking of polycyclic aromatic hydrocarbons as prototype for graphene multilayers, studied using density functional theory augmented with a dispersion term 期刊论文  OAI收割 Journal of Chemical Physics, 2009, 卷号: 131, 期号: 19 C. Feng, C. S. Lin, W. Fan, R. Q. Zhang and M. A. Van Hove 收藏  |  浏览/下载：22/0  |  提交时间：2012/11/06 binding energy  density functional theory  energy gap  graphene  multilayers  photoluminescence  pi-pi interactions  potential-energy surface  benzene dimer  ab-initio  intermolecular interactions  electronic-properties  crystal-structure  bilayer graphene  graphite  simulation   Strong vibrational enhancement of substantially endothermic reaction K+HF: A time-dependent quantum wave packet study 期刊论文  OAI收割 journal of theoretical & computational chemistry, 2006, 卷号: 5, 期号: 2, 页码: 243-253 作者:  Tang, Ping-Ying;  Quan, Wei-Long;  Tang, Bi-Yu;  Han, Ke-Li 收藏  |  浏览/下载：18/0  |  提交时间：2015/11/11 ab initio potential energy surface  substantially endothermic reaction  strong vibrational enhancement  late barrier   Theoretical study on the scattering resonance states for I+HI(v=0)-> IH(v '=0)+I system 期刊论文  OAI收割 CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 2004, 卷号: 25, 期号: 9, 页码: 1702-1705 作者:  Sun, XM;  Wang, HY;  Cai, ZT;  Feng, DC;  Bian, WS   |  收藏  |  浏览/下载：16/0  |  提交时间：2019/04/09 Heavy-light-heavy System  Partial Potential Energy Surface  Scattering Resonance States  Ab Initio   Theoretical study on the scattering resonance states for I+HI(v=0)-> IH(v '=0)+I system 期刊论文  OAI收割 chemical journal of chinese universities-chinese, 2004, 卷号: 25, 期号: 9, 页码: 1702-1705 作者:  Sun, XM;  Wang, HY;  Cai, ZT;  Feng, DC;  Bian, WS 收藏  |  浏览/下载：25/0  |  提交时间：2015/11/10 heavy-light-heavy system  partial potential energy surface  scattering resonance states  ab initio   Theoretical study of the ion-pair formation process Li+I-2 -> Li++I-2(-): Ab initio PES and reaction probability 期刊论文  OAI收割 ACTA CHIMICA SINICA, 2004, 卷号: 62, 期号: 16, 页码: 1477-1483 作者:  Sun, XM;  Zhang, J;  Feng, DC;  Cai, ZT;  Bian, WS   |  收藏  |  浏览/下载：14/0  |  提交时间：2019/04/09 Ab Initio Potential Energy Surface Of Two Electronic States  Ion-pair Formation Probability  Nonadiabatic Coupling  Scattering Resonance State   Theoretical study of the ion-pair formation process Li+I-2 -> Li++I-2(-): Ab initio PES and reaction probability 期刊论文  OAI收割 acta chimica sinica, 2004, 卷号: 62, 期号: 16, 页码: 1477-1483 作者:  Sun, XM;  Zhang, J;  Feng, DC;  Cai, ZT;  Bian, WS 收藏  |  浏览/下载：52/0  |  提交时间：2015/11/10 ab initio potential energy surface of two electronic states  ion-pair formation probability  nonadiabatic coupling  scattering resonance state