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浏览/检索结果: 共56条，第1-10条 帮助 限定条件 专题：北京大学    第一署名单位    第一作者单位    通讯作者单位    发表日期：2013     已选(0)清除 条数/页：5101520253035404550556065707580859095100   排序方式：请选择发表日期升序发表日期降序提交时间升序提交时间降序题名升序题名降序作者升序作者降序 Mechanism of oxygen reduction reaction catalyzed by Fe(Co)-N-x/C 期刊论文 physical chemistry chemical physics, 2013 Chen, Xin; Li, Fan; Zhang, Nanlin; An, Li; Xia, Dingguo 收藏  |  浏览/下载：5/0  |  提交时间：2015/11/11 DENSITY-FUNCTIONAL THEORY  FUEL-CELLS  CARBON NANOTUBES  CATHODE CATALYST  METAL  ELECTROCATALYSTS  POLYANILINE  PERFORMANCE  ENERGY  IRON   均苯四甲酰亚胺桥联的聚酞菁亚铁的氧还原反应(英文) 期刊论文 物理化学学报, 2013 孙晓然; 李光跃; 夏定国; 张立美; 李钒 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 聚酞菁  铁  氧还原  反应性  密度泛函理论  Polyphthalocyanine  Fe  Oxygen-reduction  Reactivity  Density functional theory   Patterning Graphitic C-N Sheets into a Kagome Lattice for Magnetic Materials 期刊论文 journal of physical chemistry letters, 2013 Li, Xiaowei; Zhou, Jian; Wang, Qian; Kawazoe, Yushiyuki; Jena, Puru 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/13 BLOOD BRAIN BARRIER  CARBON NITRIDE  VISIBLE-LIGHT  HYDROGEN EVOLUTION  GRAPHENE  NITROGEN  PHOTOCATALYSIS  TRANSPORT  G-C3N4   Surface phase composition of nanosized LiFePO4 and their enhanced electrochemical properties 期刊论文 journal of materials chemistry a, 2013 Shang, Huaifang; Chu, Wangsheng; Cheng, Jie; Pan, Fangfang; Cheng, Dongming; Xia, Dingguo; Wang, Wenlou; Wu, Ziyu 收藏  |  浏览/下载：6/0  |  提交时间：2015/11/11 LITHIUM-ION BATTERIES  ABSORPTION FINE-STRUCTURE  ALPHA-FE2O3 SUPERSTRUCTURES  ELECTRODE MATERIALS  CATHODE MATERIALS  HIGH-POWER  PERFORMANCE  NANOCOMPOSITE  SPECTROSCOPY  GLASSES   All-Metal Clusters that Mimic the Chemistry of Halogens 期刊论文 chemphyschem, 2013 Zhao, Tianshan; Li, Yawei; Wang, Qian; Jena, Puru 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/13 aluminum  cluster compounds  electronic structure  gold  superhalogens  ATOMIC NEGATIVE-IONS  BINDING-ENERGIES  ELECTRONIC-STRUCTURE  GOLD CHEMISTRY  ANIONS  AU  PHOTODETACHMENT  HYPERHALOGENS  SUPERHALOGENS  THRESHOLD   Vibrational mode analysis and heat capacity calculation of K2SiSi3O9-wadeite 期刊论文 physics and chemistry of minerals, 2013 Chang, Linlin; Liu, Xi; Liu, Hong; Kojitani, Hiroshi; Wang, Sicheng 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/10 First-principles simulation  Heat capacity  Kieffer&apos  K2SiSi3O9-wadeite  Vibrational density of states  WADEITE-TYPE K2SI4O9  HIGH-PRESSURE TRANSITIONS  LATTICE-VIBRATIONS  PHASE-EQUILIBRIA  MINERALS  THERMODYNAMICS  DECOMPOSITION  SILICATES  DYNAMICS  KALSI3O8  s lattice vibrational model   The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions 期刊论文 physical chemistry chemical physics, 2013 Maza, Julio R.; Jenkins, Samantha; Kirk, Steven R.; Anderson, James S. M.; Ayers, Paul W. 收藏  |  浏览/下载：6/0  |  提交时间：2015/11/11 CORRELATED MOLECULAR CALCULATIONS  DENSITY-FUNCTIONAL THEORY  GAUSSIAN-BASIS SETS  AB-INITIO METHODS  ANO BASIS-SETS  QUANTUM TOPOLOGY  CHARGE-DISTRIBUTIONS  ELECTRONIC-STRUCTURE  ENERGY DENSITY  WAVE-FUNCTIONS   Combining spin-adapted open-shell TD-DFT with spin-orbit coupling 期刊论文 分子物理学, 2013 Li, Zhendong; Suo, Bingbing; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian 收藏  |  浏览/下载：6/0  |  提交时间：2015/11/11 spin-adapted TD-DFT  spin-free X2C  spin-orbit coupling  fine structure  open-shell systems  DENSITY-FUNCTIONAL THEORY  RELATIVISTIC QUANTUM-CHEMISTRY  ORDER REGULAR APPROXIMATION  ANO BASIS-SETS  EXCITATION-ENERGIES  PROGRAM PACKAGE  EXCITED-STATES  WAVE-FUNCTIONS  CLUSTER METHOD  EXCHANGE   Homopyrrole and homofuran as masked 1,5-dipoles in metal-free (5+2) cycloadditions with dienophiles: a DFT study 期刊论文 tetrahedron, 2013 Cai, Pei-Jun; Shi, Fu-Qiang; Wang, Yi; Li, Xin; Yu, Zhi-Xiang 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 DIELS-ALDER REACTION  DENSITY-FUNCTIONAL THEORY  NATURAL-PRODUCT SYNTHESIS  7-MEMBERED RINGS  AZOMETHINE YLIDES  TRANSITION-STATE  NITRILE OXIDES  ENE REACTIONS  HARTREE-FOCK  VINYLCYCLOPROPANES   Raman Second Hyperpolarizability Determination Using Computational Raman Activities and a Comparison with Experiments 期刊论文 journal of physical chemistry a, 2013 Zhao, Wei; He, Anqi; Xu, Yizhuang 收藏  |  浏览/下载：5/0  |  提交时间：2015/11/11 MULTIDIMENSIONAL VIBRATIONAL SPECTROSCOPY  DENSITY-FUNCTIONAL THEORY  ENHANCED 4-WAVE-MIXING SPECTROSCOPY  INFRARED-SPECTROSCOPY  BASIS-SETS  REAL-TIME  SPECTRA  INTENSITIES  ASSIGNMENT  DFT