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浏览/检索结果: 共18条，第1-10条 帮助 限定条件 发表日期：2012    专题：北京大学    第一署名单位    第一作者单位    通讯作者单位     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 Structural transition of large lead monoxide clusters 期刊论文 computational and theoretical chemistry, 2012 Liu, Haitao; Zou, Xiaolong; Wang, Chenchen; Yan, Jun; Duan, Wenhui 收藏  |  浏览/下载：1/0  |  提交时间：2015/11/12 Density functional theory  Lead monoxide clusters  Structure  Stability  METAL-OXIDE CLUSTERS  INFRARED-SPECTRA  BASIS-SETS  PBO  PSEUDOPOTENTIALS  CATALYSTS  NITROGEN  DENSITY  ENERGY  PB4O4   Exact two-component relativistic theory for NMR parameters: General formulation and pilot application 期刊论文 journal of chemical physics, 2012 Sun, Qiming; Xiao, Yunlong; Liu, Wenjian 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/12 diamagnetism  magnetisation  nuclear magnetic resonance  paramagnetism  perturbation theory  relativistic corrections  NUCLEAR MAGNETIC SHIELDINGS  DENSITY-FUNCTIONAL CALCULATIONS  NO-PAIR EQUATION  REGULAR APPROXIMATION  QUANTUM-CHEMISTRY  PROJECTION OPERATORS  PROGRAM PACKAGE  BASIS-SETS  ORDER  ENERGY   A Frontier Molecular Orbital Theory Approach to Understanding the Mayr Equation and to Quantifying Nucleophilicity and Electrophilicity by Using HOMO and LUMO Energies 期刊论文 asian journal of organic chemistry, 2012 Zhuo, Lian-Gang; Liao, Wei; Yu, Zhi-Xiang 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/12 density functional calculations  electrophilicity  FMO theory  Mayr equation  nucleophilicity  ORGANIC-REACTIONS  EXPERIMENTAL-MODELS  REACTION COORDINATE  DIMETHYL-SULFOXIDE  CONJUGATED SYSTEMS  ELECTRONIC THEORY  TRANSITION-STATE  REACTIVITIES  PARAMETERS  DENSITY   Electronic properties of lanthanide oxides from the GW perspective 期刊论文 physical review b, 2012 Jiang, Hong; Rinke, Patrick; Scheffler, Matthias 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/13 MEAN-FIELD THEORY  DENSITY-FUNCTIONAL THEORY  RARE-EARTH SESQUIOXIDES  TRANSITION-METAL OXIDES  SPACE-TIME METHOD  HARTREE-FOCK  EXACT-EXCHANGE  SELF-ENERGY  BAND-STRUCTURE  AB-INITIO   The Band Gap Problem: the State of the Art of First-Principles Electronic Band Structure Theory 期刊论文 化学进展, 2012 Hong, Jiang 收藏  |  浏览/下载：6/0  |  提交时间：2015/11/13 electronic band structure  the band gap problem  density-functional theory  generalized Kohn-Sham  Green&apos  many-body perturbation theory  GW approximation  DENSITY-FUNCTIONAL THEORY  EXACT-EXCHANGE  DERIVATIVE DISCONTINUITIES  HYBRID FUNCTIONALS  GREENS-FUNCTION  SELF-ENERGY  GW METHOD  THERMOCHEMISTRY  SEMICONDUCTORS  APPROXIMATION  s function   THE ROLE OF FLUCTUATIONS IN COARSE-GRAINED DESCRIPTIONS OF NEURONAL NETWORKS 期刊论文 communications in mathematical sciences, 2012 Cai, David; Tao, Louis; Shkarayev, Maxim S.; Rangan, Aaditya V.; McLaughlin, David W.; Kovacic, Gregor 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/16 Integrate-and-fire neuronal network  kinetic theory  Fokker-Planck equation  mean-driven limit  PRIMARY VISUAL-CORTEX  POPULATION-DENSITY APPROACH  EXCITATORY NEURAL-NETWORKS  MONKEY STRIATE CORTEX  ORIENTATION SELECTIVITY  FUNCTIONAL CONNECTIVITY  CORTICAL-NEURONS  COMPLEX NETWORKS  PYRAMIDAL NEURONS  SPIKING NEURONS   Rationalization of Solvation and Stabilization of Palladium Nanoparticles in Imidazolium-Based Ionic Liquids by DFT and Vibrational Spectroscopy 期刊论文 chemphyschem, 2012 Katsyuba, Sergey A.; Zvereva, Elena E.; Yan, Ning; Yuan, Xiao; Kou, Yuan; Dyson, Paul J. 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/16 density functional calculations  ionic liquids  nanoparticles  palladium  vibrational spectroscopy  MOLECULAR-ORBITAL METHODS  EFFECTIVE CORE POTENTIALS  ENHANCED RAMAN-SPECTROSCOPY  GAUSSIAN-2 G2 THEORY  2ND ROW ATOMS  BASIS-SETS  METAL NANOPARTICLES  GOLD NANOPARTICLES  PD NANOPARTICLES  HYDROGEN-BONDS   The 'Big Picture' of Relativistic Molecular Quantum Mechanics 其他 2012-01-01 Liu, Wenjian 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/13 relativistic Hamiltonians  relativistic wave functions  relativistic molecular properties  DENSITY-FUNCTIONAL THEORY  MANY-BODY PROBLEM  CHEMISTRY  STATES   A Theoretical Study on Reductive Debromination of Polybrominated Diphenyl Ethers 期刊论文 international journal of molecular sciences, 2012 Hu, Ji-Wei; Zhuang, Yuan; Luo, Jin; Wei, Xiong-Hui; Huang, Xian-Fei 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/16 polybrominated diphenyl ethers  reductive debromination  radical anion  density functional theory  electron transfer  NANOSCALE ZEROVALENT IRON  DENSITY-FUNCTIONAL THEORY  DIBENZO-P-DIOXINS  ZERO-VALENT IRON  ELECTRON-AFFINITIES  DECHLORINATION  REACTIVITY  PBDES  NANOPARTICLES  PATHWAYS   碱金属卤化物表面电子结构的理论研究 其他 2012-01-01 王慧慧; 蒋鸿 收藏  |  浏览/下载：3/0  |  提交时间：2015/10/24 alkali halides  electronic band structures of surfaces  ionization potentials of surfaces  density functional theory  GW approximation