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浏览/检索结果: 共11条，第1-10条 帮助 限定条件 发表日期：2014    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 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：22/0  |  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   Step-edge self-assembly during graphene nucleation on a nickel surface: QM/MD simulations 期刊论文 nanoscale, 2014, 卷号: 6, 期号: 1, 页码: 140-144 Wang, Ying; Page, Alister J.; Li, Hai-Bei; Qian,Hu-Jun; Jiao,Meng-gai; Wu,Zhi-Jian; Morokuma,Keiji; Irle,Stephan 收藏  |  浏览/下载：29/0  |  提交时间：2015/03/26 MOLECULAR-DYNAMICS SIMULATIONS  CARBON CLUSTERS  METAL-SURFACES  GROWTH  NI(111)  1ST-PRINCIPLES  SUBSURFACE  PRECURSORS  MECHANISM  CARBIDE   The effect of CN-substitution on the electronic and photophysical properties of bis(carbene) Ir(III) complexes containing 2-(1H-pyrazol-5-yl)pyridinato ancillary ligand: A theoretical perspective 期刊论文 synthetic metals, 2014, 卷号: 195, 期号: 9, 页码: 16-22 Liu,Yuqi; Sun,Xiaobo; Wang,Ying; Wu,Zhijian 收藏  |  浏览/下载：20/0  |  提交时间：2015/10/21 LIGHT-EMITTING-DIODES  DENSITY-FUNCTIONAL THEORY  BLUE ORGANIC ELECTROPHOSPHORESCENCE  EFFECTIVE CORE POTENTIALS  CYCLOMETALATED IRIDIUM COMPLEXES  HETEROCYCLIC CARBENE LIGANDS  AB-INITIO  MOLECULAR CALCULATIONS  ELECTROLUMINESCENT DEVICES  OPTOELECTRONIC PROPERTIES   A large perturbation on electronic and photophysical properties of Ir(III) carbene complexes caused by the variation of N-substitution in N,N '-heteroaromatic ligands 期刊论文 chemical physics letters, 2014, 卷号: 610, 期号: 11, 页码: 394-400 Liu, Yuqi; Si, Yanling; Wang, Ying; Wu,Zhijian 收藏  |  浏览/下载：28/0  |  提交时间：2015/10/21 LIGHT-EMITTING-DIODES  DENSITY-FUNCTIONAL THEORY  ORGANIC ELECTROLUMINESCENT DEVICES  CYCLOMETALATED IRIDIUM COMPLEXES  EFFECTIVE CORE POTENTIALS  AB-INITIO  MOLECULAR CALCULATIONS  RED PHOSPHORESCENCE  QUANTUM EFFICIENCY  CIRCULAR-DICHROISM   Quantum chemical characterization and design of homoleptic Ir(III) complexes employing triphenylamine-featured thiazole-based ligand for efficient phosphors in OLEDs 期刊论文 synthetic metals, 2014, 卷号: 198, 期号: 23, 页码: 67-75 Liu, Yuqi; Sun, Xiaobo; Wang, Ying; Wu,Zhijian 收藏  |  浏览/下载：18/0  |  提交时间：2015/10/21 LIGHT-EMITTING-DIODES  DENSITY-FUNCTIONAL THEORY  EFFECTIVE CORE POTENTIALS  IRIDIUM(III) COMPLEXES  CYCLOMETALATED PLATINUM(II)  OPTOELECTRONIC PROPERTIES  SPECTROSCOPIC PROPERTIES  PHOTOPHYSICAL PROPERTIES  MOLECULAR CALCULATIONS  CONJUGATED POLYMERS   A first-principles study on the role of hydrogen in early stage of graphene growth during the CH4 dissociation on Cu(111) and Ni(111) surfaces 期刊论文 carbon, 2014, 卷号: 74, 期号: 10, 页码: 255-265 Li, Kai; He, Chaozheng; Jiao, Menggai; Wang,Ying; Wu,Zhijian 收藏  |  浏览/下载：23/0  |  提交时间：2015/05/26 MOLECULAR-DYNAMICS SIMULATION  TOTAL-ENERGY CALCULATIONS  AUGMENTED-WAVE METHOD  CATALYTIC-HYDROGENATION  DEFECTIVE GRAPHENE  HIGH-QUALITY  BASIS-SET  COPPER  CVD  TRANSITION