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浏览/检索结果: 共6条，第1-6条 帮助 限定条件 发表日期：2017    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 Performance of TD-DFT for Excited States of Open-Shell Transition Metal Compounds 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY A, 2017 Suo, Bingbing; Shen, Kaiyuan; Li, Zhendong; Liu, Wenjian 收藏  |  浏览/下载：7/0  |  提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY  MULTIREFERENCE PERTURBATION-THEORY  GAUSSIAN-BASIS SETS  GENERALIZED-GRADIENT-APPROXIMATION  CORRELATED MOLECULAR CALCULATIONS  CONFIGURATION-INTERACTION METHOD  POTENTIAL-ENERGY SURFACES  MODEL-SPACE COEFFICIENTS  COUPLED-CLUSTER METHOD  ANO BASIS-SETS   Carbanion Translocations via Intramolecular Proton Transfers: A Quantum Chemical Study 期刊论文 JOURNAL OF ORGANIC CHEMISTRY, 2017 Wang, Yi; Cai, Pei-Jun; Yu, Zhi-Xiang 收藏  |  浏览/下载：3/0  |  提交时间：2017/12/03 GAUSSIAN-BASIS SETS  TRANSITION-STATE METHOD  CORRELATED MOLECULAR CALCULATIONS  CATALYZED 3+2 CYCLOADDITION  COUPLED ELECTRON-TRANSFER  ALPHA-AMINO NITRILES  NATURAL ORBITALS  GAS-PHASE  THEORETICAL-ANALYSIS  TAXADIENE SYNTHASE   Sigmatropic proton shifts: a quantum chemical study 期刊论文 ORGANIC & BIOMOLECULAR CHEMISTRY, 2017 Wang, Yi; Yu, Zhi-Xiang 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 REIMER-TIEMANN REACTION  HETEROATOM DIRECTED PHOTOARYLATION  GAUSSIAN-BASIS SETS  N-ARYL ENAMINES  CORRELATED MOLECULAR CALCULATIONS  CATALYZED 3+2 CYCLOADDITION  ENOL ETHER FORMATION  ALPHA-DIAZO KETONES  O-H INSERTION  TRANSITION STRUCTURES   Density Functional Theory Study of the Reaction between d(0) Tungsten Alkylidyne Complexes and H2O: Addition versus Hydrolysis 期刊论文 INORGANIC CHEMISTRY, 2017 Chen, Ping; Zhang, Linxing; Xue, Zi-Ling; Wu, Yun-Dong; Zhang, Xinhao 收藏  |  浏览/下载：3/0  |  提交时间：2017/12/03 INTRAMOLECULAR PROTON-TRANSFER  SITE HETEROGENEOUS CATALYSTS  OLEFIN METATHESIS CATALYSTS  ATOMIC LAYER DEPOSITION  OXO PRECATALYSTS IMPACT  GAUSSIAN-BASIS SETS  X-RAY STRUCTURE  ALKYNE METATHESIS  MOLECULAR CALCULATIONS  CRYSTAL-STRUCTURES   Reaction of Aldehydes/Ketones with Electron-Deficient 1,3,5-Triazines Leading to Functionalized Pyrimidines as Diels-Alder/Retro-Diels-Alder Reaction Products: Reaction Development and Mechanistic Studies 期刊论文 JOURNAL OF ORGANIC CHEMISTRY, 2017 Yang, Kai; Dang, Qun; Cai, Pei-Jun; Gao, Yang; Yu, Zhi-Xiang; Bai, Xu 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 MOLECULAR-ORBITAL METHODS  GAUSSIAN-BASIS SETS  (-)-PYRIMIDOBLAMIC ACID  1,2,4-TRIAZINES  CYCLOADDITIONS  PYRIDAZINES  ANNULATION  ENAMINES  DENSITY  KETONES   Two-Coordinate Co(II) Imido Complexes as Outstanding Single Molecule Magnets 期刊论文 JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2017 Yao, Xiao-Nan; Du, Jing-Zhen; Zhang, Yi-Quan; Leng, Xue-Bing; Yang, Mu-Wen; Jiang, Shang-Da; Wang, Zhen-Xing; Ouyang, Zhong-Wen; Deng, Liang; Wang, Bing-Wu; Gao, Song 收藏  |  浏览/下载：4/0  |  提交时间：2017/12/03 GAUSSIAN-BASIS SETS  ION MAGNET  LANTHANIDE COMPLEXES  LIGATION SYNTHESIS  ATOMS LI  ANISOTROPY  EXCHANGE  COBALT(II)  BLOCKING  BEHAVIOR