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浏览/检索结果: 共14条，第1-10条 帮助 限定条件 发表日期：2016    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 Two-stage spin transition of iron in FeAl-bearing phase D at lower mantle 期刊论文 JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH, 2016 Wu, Xiang; Wu, Ye; Lin, Jung-Fu; Liu, Jin; Mao, Zhu; Guo, Xinzhuan; Yoshino, Takashi; McCammon, Catherine; Prakapenka, Vitali B.; Xiao, Yuming 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 phase D  spin transition of iron  lower mantle  HYDROUS MAGNESIUM SILICATES  EQUATION-OF-STATE  HIGH-PRESSURE  BOND SYMMETRIZATION  ELASTIC PROPERTIES  SUBDUCTED SLABS  WATER TRANSPORT  DEEP EARTH  DIFFRACTION  STABILITY   Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY  COUPLED-CLUSTER METHOD  MULTIREFERENCE PERTURBATION-THEORY  MOLECULAR-EXCITATION ENERGIES  LINEAR-RESPONSE THEORY  WAVE-FUNCTION  PEPTIDE RADICALS  PROGRAM PACKAGE  ORBITAL THEORY  SPIN-DENSITY   Exact two-component relativistic energy band theory and application 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2016 Zhao, Rundong; Zhang, Yong; Xiao, Yunlong; Liu, Wenjian 收藏  |  浏览/下载：5/0  |  提交时间：2017/12/03 PLANE-WAVE METHOD  DENSITY-FUNCTIONAL CALCULATIONS  GENERALIZED GRADIENT APPROXIMATION  POTENTIAL LCAO METHOD  ELECTRONIC-STRUCTURE  SILVER-HALIDES  CHEMISTRY  SOLIDS  MOLECULES  PRESSURES   Understanding the Magnetic Anisotropy toward Single-Ion Magnets 期刊论文 ACCOUNTS OF CHEMICAL RESEARCH, 2016 Meng, Yin-Shan; Jiang, Shang-Da; Wang, Bing-Wu; Gao, Song 收藏  |  浏览/下载：7/0  |  提交时间：2017/12/03 ANGULAR-RESOLVED MAGNETOMETRY  1D DYSPROSIUM CHAIN  MOLECULE-MAGNET  COORDINATION POLYMERS  ELECTROSTATIC MODEL  DY-III  RELAXATION  COMPLEXES  LANTHANIDE  BEHAVIOR   Fundamental View of Electronic Structures off beta-NaYF4, beta-NaGdF4, and beta-NaLuF4 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2016 Huang, Bolong; Dong, Hao; Wong, Ka-Leung; Sun, Ling-Dong; Yan, Chun-Hua 收藏  |  浏览/下载：2/0  |  提交时间：2017/12/04 DENSITY-FUNCTIONAL THEORY  PHOTON UP-CONVERSION  NATIVE POINT-DEFECTS  OPTICAL-PROPERTIES  PLUS U  ULTRASOFT PSEUDOPOTENTIALS  MOLECULAR-DYNAMICS  INTRINSIC DEFECTS  ENERGY MIGRATION  LANTHANIDE IONS   Facile Preparation of Poly(3,4-ethylenedioxythiophene)/MnO2 Composite Electrodes for Efficient Supercapacitors 期刊论文 CHEMELECTROCHEM, 2016 Gao, Xue; Dong, Bin; Chen, Si; Chen, Buxin; Xiao, Xinyu; Zhou, Jingbo; Su, Xin; Zou, Dechun 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 binder-free electrodes  manganese dioxide  poly(3,4-ethylenedioxythiophene)  supercapacitors  vacuum deposition polymerization  ELECTROCHEMICAL ENERGY-STORAGE  SOLID-STATE SYNTHESIS  PERFORMANCE  CAPACITORS  MNO2  POLY(ETHYLENEDIOXYTHIOPHENE)  NANOSTRUCTURES  GRAPHENE/MNO2  DESIGN  PEDOT   Big picture of relativistic molecular quantum mechanics 期刊论文 NATIONAL SCIENCE REVIEW, 2016 Liu, Wenjian 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/04 relativistic quantum mechanics  quantum electrodynamics  relativistic Hamiltonian  electron correlation  magnetic property  DENSITY-FUNCTIONAL THEORY  COMPLEX-COORDINATE ROTATION  ORDER REGULAR APPROXIMATION  EXCITATION-ENERGIES  NMR PARAMETERS  HYLLERAAS-CI  ELECTRON  SYSTEMS  HAMILTONIANS  CHEMISTRY   Vacuum synthesis of magnetic aluminum phthalocyanine on Au(111) 期刊论文 CHEMICAL COMMUNICATIONS, 2016 Hong, I-Po; Li, Na; Zhang, Ya-Jie; Wang, Hao; Song, Huan-Jun; Bai, Mei-Lin; Zhou, Xiong; Li, Jian-Long; Gu, Gao-Chen; Zhang, Xue; Chen, Min; Gottfried, J. Michael; Wang, Dong; Lu, Jing-Tao; Peng, Lian-Mao; Hou, Shi-Min; Berndt, Richard; Wu, Kai; Wang, Yong-Feng 收藏  |  浏览/下载：3/0  |  提交时间：2017/12/04 SCANNING-TUNNELING-MICROSCOPY  SINGLE-MOLECULE  METALATION REACTION  KONDO RESONANCE  SPIN  SURFACES  SPECTROSCOPY  ATOMS  PHOTOEMISSION  MONOLAYER   Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：6/0  |  提交时间：2017/12/04 EXCHANGE-CORRELATION POTENTIALS  EXCITATION-ENERGIES  CONFIGURATION-INTERACTION  MOLECULAR CALCULATIONS  PROGRAM PACKAGE  SIZE-CONSISTENT  MODEL  APPROXIMATION  SPECTRA  RADICALS   Dark-blue mirror-like perovskite dense films for efficient organic-inorganic hybrid solar cells 期刊论文 JOURNAL OF MATERIALS CHEMISTRY A, 2016 Qiu, Jianhang; Wang, Gaoxiang; Xu, Wenjing; Jin, Qun; Liu, Lusheng; Yang, Bing; Tai, Kaiping; Cao, Anyuan; Jiang, Xin 收藏  |  浏览/下载：2/0  |  提交时间：2017/12/03 ORGANOMETAL HALIDE PEROVSKITES  POWER CONVERSION EFFICIENCY  SEQUENTIAL DEPOSITION  CH3NH3PBI3  PERFORMANCE  IODIDE  HYSTERESIS  CRYSTALLIZATION  TEMPERATURE  DEVICES