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浏览/检索结果: 共19条，第1-10条 帮助 限定条件 专题：长春应用化学研究所    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 Quantum Chemical Molecular Dynamics Studies of Bilayer Graphene Growth on a Ni(111) Surface 期刊论文 journal of physical chemistry c, 2015, 卷号: 119, 期号: 22, 页码: 12643-12650 作者:  Jiao,Menggai;  Li,Kai;  Wang,Ying;  Wu,Zhijian 收藏  |  浏览/下载：23/0  |  提交时间：2016/05/12 VAPOR-DEPOSITION GROWTH  HIGH-QUALITY GRAPHENE  LARGE-AREA  LAYER GRAPHENE  DFTB METHOD  STEP-EDGE  CARBON  NUCLEATION  NICKEL  SIMULATIONS   The oxygen reduction reaction on Pt(111) and Pt(100) surfaces substituted by subsurface Cu: a theoretical perspective 期刊论文 journal of materials chemistry a, 2015, 卷号: 3, 期号: 21, 页码: 11444-11452 作者:  Li,Kai;  Li,Yang;  Wang,Ying;  He,Feng;  Jiao,Menggai 收藏  |  浏览/下载：19/0  |  提交时间：2016/05/03 DENSITY-FUNCTIONAL THEORY  INITIO MOLECULAR-DYNAMICS  TOTAL-ENERGY CALCULATIONS  NITROGEN-DOPED GRAPHENE  ELECTROLYTE FUEL-CELL  AUGMENTED-WAVE METHOD  DEALLOYED PT-CU  CARBON-MONOXIDE  METAL-SURFACES  CO TOLERANCE   A density functional theory study on 3d metal/graphene for the removal of CO from H-2 feed gas in hydrogen fuel cells 期刊论文 rsc advances, 2015, 卷号: 5, 期号: 21, 页码: 16394-16399 作者:  Li,Kai;  Li,Yang;  Tang,Hao;  Jiao,Menggai;  Wang,Ying 收藏  |  浏览/下载：14/0  |  提交时间：2016/05/20 INITIO MOLECULAR-DYNAMICS  TOTAL-ENERGY CALCULATIONS  AUGMENTED-WAVE METHOD  RUTHENIUM AD-ATOMS  CARBON-MONOXIDE  ANODE CATALYSTS  DISSOCIATIVE CHEMISORPTION  PREFERENTIAL OXIDATION  METAL-SURFACES  PT-6 CLUSTER   Theoretical insights on the influence of doped Ni in the early stage of graphene growth duringthe CH4 dissociation on Ni-Cu(111) surface 期刊论文 applied catalysis a-general, 2015, 卷号: 506, 期号: 45, 页码: 1-7 作者:  He,Feng;  Li,Kai;  Xie,Guangyou;  Wang,Ying;  Jiao,Menggai 收藏  |  浏览/下载：14/0  |  提交时间：2016/05/20 CHEMICAL-VAPOR-DEPOSITION  MOLECULAR-DYNAMICS SIMULATION  DENSITY-FUNCTIONAL THEORY  TOTAL-ENERGY CALCULATIONS  AUGMENTED-WAVE METHOD  BILAYER GRAPHENE  LARGE-AREA  HIGH-QUALITY  ALLOY FOILS  BASIS-SET   Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study 期刊论文 scientific reports, 2015, 卷号: 5, 页码: 12091 作者:  Jiao,Menggai;  Li,Kai;  Guan,Wei;  Wang,Ying;  Wu,Zhijian 收藏  |  浏览/下载：13/0  |  提交时间：2016/05/06 CHEMICAL-VAPOR-DEPOSITION  MOLECULAR-DYNAMICS  NICKEL CARBIDE  LARGE-AREA  EPITAXIAL GRAPHENE  LAYER GRAPHENE  METAL-SURFACES  HIGH-QUALITY  DFTB METHOD  STEP-EDGE   Insulator-half metal transition driven by hole doping: a density functional study of Sr-doped La2VMnO6 期刊论文 dalton transactions, 2014, 卷号: 43, 期号: 23, 页码: 8698-8702 Zu, Ningning; Wang, Jing; Wang, Ying; Wu, Zhijian 收藏  |  浏览/下载：19/0  |  提交时间：2015/10/19 INITIO MOLECULAR-DYNAMICS  TOTAL-ENERGY CALCULATIONS  AUGMENTED-WAVE METHOD  DOUBLE PEROVSKITES  BASIS-SET  MAGNETORESISTANCE  SEARCH   The influence of numbers and ligation positions of the triphenylamine unit on the photophysical and electroluminescent properties of homoleptic iridium(III) complexes: a theoretical perspective 期刊论文 dalton transactions, 2014, 卷号: 43, 期号: 31, 页码: 11915-11924 Liu, Yuqi; Sun, Xiaobo; Wang, Ying; Wu,Zhijian 收藏  |  浏览/下载：15/0  |  提交时间：2015/10/19 LIGHT-EMITTING-DIODES  DENSITY-FUNCTIONAL THEORY  PHOSPHORESCENT IR(III) COMPLEXES  EFFECTIVE CORE POTENTIALS  ELECTRON-TRANSFER  AB-INITIO  CYCLOMETALATED PLATINUM(II)  OPTOELECTRONIC PROPERTIES  REORGANIZATION ENERGIES  MOLECULAR CALCULATIONS   Theoretical Insights on the C2Hy Formation Mechanism During CH4 Dissociation on Cu(100) Surface 期刊论文 journal of physical chemistry c, 2014, 卷号: 118, 期号: 31, 页码: 17662-17669 Li,Kai; He,Chaozheng; Jiao,Menggai; Wang,Ying; Liu,Jingyao; Wu,Zhijian 收藏  |  浏览/下载：32/0  |  提交时间：2015/10/15 MOLECULAR-DYNAMICS SIMULATION  TOTAL-ENERGY CALCULATIONS  AUGMENTED-WAVE METHOD  GRAPHENE GROWTH  STEP-EDGE  BASIS-SET  NUCLEATION  CU  COPPER  1ST-PRINCIPLES   Tuning the electronic properties and quantum efficiency of blue Ir(III) carbene complexes via different azole-pyridine-based (NN)-N-boolean AND ' ligands 期刊论文 rsc advances, 2014, 卷号: 4, 期号: 12, 页码: 6284-6292 Liu, Yuqi; Sun, Xiaobo; Si, Yanling; Qu,Xiaochun; Wang,Ying; Wu,Zhijian 收藏  |  浏览/下载：20/0  |  提交时间：2015/10/19 LIGHT-EMITTING-DIODES  DENSITY-FUNCTIONAL THEORY  ORGANIC ELECTROLUMINESCENT DEVICES  CYCLOMETALATED IRIDIUM COMPLEXES  EFFECTIVE CORE POTENTIALS  PHOSPHITE TRIPOD LIGAND  AB-INITIO  PHOSPHORESCENCE EFFICIENCY  MOLECULAR CALCULATIONS  CIRCULAR-DICHROISM   A DFT/TDDFT study on the effect of CN substitution on color tuning and phosphorescence efficiency of a series of Ir(III) complexes with phosphine- silanolate ligands 期刊论文 dalton transactions, 2014, 卷号: 43, 期号: 2, 页码: 714-721 Si, Yanling; Sun, Xiaobo; Liu, Yuqi; Qu,Xiaochun; Wang,Ying; Wu,Zhijian 收藏  |  浏览/下载：30/0  |  提交时间：2015/10/19 DENSITY-FUNCTIONAL THEORY  CYCLOMETALATED IRIDIUM(III) COMPLEXES  EFFECTIVE CORE POTENTIALS  POLARIZABLE CONTINUUM MODEL  TRANSFER EXCITED-STATES  MOLECULAR CALCULATIONS  HIGHLY EFFICIENT  NONCOVALENT INTERACTIONS  PHOTOPHYSICAL PROPERTIES  THERMOCHEMICAL KINETICS