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浏览/检索结果: 共10条，第1-10条 帮助 限定条件 发表日期：2013     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择作者升序作者降序题名升序题名降序发表日期升序发表日期降序提交时间升序提交时间降序 Quasiclassical trajectory theoretical study on the chemical stereodynamics of the O(D-1) + H-2 -> OH plus H reaction and its isotopic variants (HD, D-2) 期刊论文 chinese physics b, 2013, 卷号: 22, 期号: 8 作者:  Yao Cui-Xia;  Zhao Guang-Jiu 收藏  |  浏览/下载：13/0  |  提交时间：2015/11/09 chemical stereodynamics  quasiclassical trajectory  vibrational and rotational excitation  product alignment and orientation   Quantum reaction dynamics of the C(D-1) + H-2(D-2) -> CH(D) plus H(D) on a new potential energy surface 期刊论文 journal of chemical physics, 2013, 卷号: 139, 期号: 1 作者:  Sun, Zhaopeng;  Zhang, Chunfang;  Lin, Shiying;  Zheng, Yujun;  Meng, Qingtian 收藏  |  浏览/下载：20/0  |  提交时间：2015/11/09 Quantum Dynamics Study on D+OD+ Reaction: Competition between Exchange and Abstraction Channels 期刊论文 chinese journal of chemical physics, 2013, 卷号: 26, 期号: 1, 页码: 73-76 作者:  Xu, Wen-wu;  Zhang, Pei-yu;  He, Guo-zhong 收藏  |  浏览/下载：17/0  |  提交时间：2014/09/11 Time-dependent quantum wave packet method  Potential energy surface  D+OD+ reaction   Accurate Study on the Quantum Dynamics of the He + HeH+ (X-1 Sigma(+)) Reaction on A New ab lnitio Potential Energy Surface for the Lowest 1(1)A' Electronic Singlet State 期刊论文 journal of physical chemistry a, 2013, 卷号: 117, 期号: 7, 页码: 1406-1412 作者:  Xu, Wenwu;  Zhang, Peiyu 收藏  |  浏览/下载：19/0  |  提交时间：2015/11/09 Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations 期刊论文 chemical physics letters, 2013, 卷号: 556, 页码: 393-397 作者:  Lin, Shi Ying;  Zhang, Peiyu;  Zhang, John Z. H. 收藏  |  浏览/下载：12/0  |  提交时间：2015/11/09 The intrinsic conformational features of amino acids from a protein coil library and their applications in force field development 期刊论文 physical chemistry chemical physics, 2013 Jiang, Fan; Han, Wei; Wu, Yun-Dong 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/11 MOLECULAR-DYNAMICS SIMULATIONS  ALANINE-BASED PEPTIDES  GENERALIZED-ENSEMBLE SIMULATIONS  QUANTUM-MECHANICAL CALCULATIONS  RESIDUAL DIPOLAR COUPLINGS  POLYPROLINE-II STRUCTURE  SIDE-CHAIN  AB-INITIO  FOLDING SIMULATIONS  SECONDARY-STRUCTURE   Local Structure, Electronic Behavior, and Electrocatalytic Reactivity of CO-Reduced Platinum-Iron Oxide Nanoparticles 期刊论文 http://dx.doi.org/10.1021/jp4093496, 2013 Duchesne, Paul N.; Chen, Guangxu; Zheng, Nanfeng; Zhang, Peng; 郑南峰 收藏  |  浏览/下载：4/0  |  提交时间：2015/07/22 RAY-ABSORPTION SPECTROSCOPY  OXYGEN REDUCTION  FUEL-CELLS  ALLOY ELECTROCATALYSTS  GROUP METALS  CATALYSTS  SURFACE  TRANSITION  DESIGN  TEMPERATURE   Ab initio nonorthogonal valence bond methods 期刊论文 http://dx.doi.org/10.1002/wcms.1105, 2013 Su, Peifeng; Wu, Wei; 苏培峰; 吴玮 收藏  |  浏览/下载：2/0  |  提交时间：2015/07/22 FRAGMENT POTENTIAL METHOD  QUANTUM-MECHANICAL CALCULATIONS  HYDROGEN ABSTRACTION REACTIONS  POLARIZABLE CONTINUUM MODEL  ORBITAL WAVE-FUNCTIONS  CONFIGURATION-INTERACTION  ANISOTROPIC DIELECTRICS  DISSOCIATION ENERGIES  RESONANCE STRUCTURES  DYNAMIC CORRE   Structural and Charge Sensitivity of Surface-Enhanced Raman Spectroscopy of Adenine on Silver Surface: A Quantum Chemical Study 期刊论文 http://dx.doi.org/10.1021/jp407615r, 2013 Huang, Rong; Yang, Hong-Tao; Cui, Li; Wu, De-Yin; Ren, Bin; Tian, Zhong-Qun; 吴德印; 任斌; 田中群 收藏  |  浏览/下载：5/0  |  提交时间：2015/07/22 NUCLEIC-ACID BASES  DENSITY-FUNCTIONAL THEORY  EFFECTIVE CORE POTENTIALS  SCATTERING SERS  MOLECULAR CALCULATIONS  AB-INITIO  METAL NANOPARTICLES  AG ELECTRODES  GAS-PHASE  SPECTRA   Time-dependent quantum wave packet study of the Ar+H-2(+)-> ArH++H reaction on a new ab initio potential energy surface for the ground electronic state (1(2)A ') 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2013, 卷号: 138, 期号: 17 Hu, Mei; Xu, Wenwu; Liu, Xinguo; Tan, Ruishan; Li, Hongzheng 收藏  |  浏览/下载：14/0  |  提交时间：2014/06/13