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北京大学 [21]

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期刊论文 [20]

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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

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	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
	Biomimetically inspired asymmetric total synthesis of (+)-19-dehydroxyl arisandilactone A 期刊论文 Nature Communications, 2017 Han, Yi-Xin; Jiang, Yan-Long; Li, Yong; Yu, Hai-Xin; Tong, Bing-Qi; Niu, Zhe; Zhou, Shi-Jie; Liu, Song; Lan, Yu; Chen, Jia-Hua; Yang, Zhen 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 SCHISANDRA-ARISANENSIS TRITERPENOIDS ESTERS FRUITS FAMILY
	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
	Mechanism study on the pyrolysis of a synthetic beta-O-4 dimer as lignin model compound 期刊论文 PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2017 Wang, Shurong; Ru, Bin; Dai, Gongxin; Shi, Zhangjie; Zhou, Jinsong; Luo, Zhongyang; Ni, Mingjiang; Cen, Kefa 收藏 \| 浏览/下载：9/0 \| 提交时间：2017/12/03 beta-O-4 lignin dimer Pyrolysis mechanism Py-GC/MS Kinetic model DFT DENSITY-FUNCTIONAL THEORY PHENETHYL PHENYL ETHERS THERMAL-DECOMPOSITION DISSOCIATION CELLULOSE ANISOLE HEMICELLULOSE THERMOLYSIS CHEMISTRY
	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
	锗纳米管催化的氧还原反应:催化性能和机理研究期刊论文化学学报, 2017 陈鑫; 鄢慧君; 夏定国收藏 \| 浏览/下载：8/0 \| 提交时间：2017/12/03 锗纳米管氧还原反应溶剂效应密度泛函理论 germanium nanotube oxygen reduction reaction solvent effect density functional theory (DFT) METAL-AIR BATTERIES DOPED GRAPHENE FUEL-CELLS DENSITY CATHODE ELECTROCATALYSTS ELECTROLYTE N-GE(100) PLATINUM SURFACES
	Be12O12 Nano-cage as a Promising Catalyst for CO2 Hydrogenation 期刊论文 SCIENTIFIC REPORTS, 2017 Zhu, Haiyan; Li, Yawei; Zhu, Guizhi; Su, Haibin; Chan, Siew Hwa; Sun, Qiang 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 FRUSTRATED LEWIS PAIRS NONLINEAR-OPTICAL PROPERTIES ALKALI-METALS LI THEORETICAL ASSESSMENT MG12O12 NANOCLUSTERS BASIS-SETS B12N12 ACTIVATION FULLERENE REDUCTION
	Multicomponent kinetic analysis and theoretical studies on the phenolic intermediates in the oxidation of eugenol and isoeugenol catalyzed by laccase 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2015 Qi, Yan-Bing; Wang, Xiao-Lei; Shi, Ting; Liu, Shuchang; Xu, Zhen-Hao; Li, Xiqing; Shi, Xuling; Xu, Ping; Zhao, Yi-Lei 收藏 \| 浏览/下载：2/0 \| 提交时间：2017/12/03 MULTIVARIATE CURVE RESOLUTION PHENETHYL PHENYL ETHERS ALPHA/BETA-SELECTIVITIES COMPUTATIONAL PREDICTION HYDROGEN ABSTRACTION LIGNIN BIOSYNTHESIS MEDIATOR-SYSTEMS FUNGAL LACCASES PYROLYSIS DEHYDRODIEUGENOL
	Dynamics and Kinetics Study of "In-Water" Chemical Reactions by Enhanced Sampling of Reactive Trajectories 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY B, 2015 Zhang, Jun; Yang, Y. Isaac; Yang, Lijiang; Gao, Yi Qin 收藏 \| 浏览/下载：2/0 \| 提交时间：2017/12/03 FUNCTIONAL TIGHT-BINDING ALLYL VINYL ETHER ALIPHATIC CLAISEN REARRANGEMENT ORGANIC-REACTIONS TRANSITION-STATE STEREOCHEMICAL CONTROL RARE EVENTS SIMULATIONS SOLVENT ACCELERATION
	Effect of H2O on the hydrolysis of UF6 in the gas phase 期刊论文分子结构杂志, 2014 Hu, Shao-Wen; Lin, Hao; Wang, Xiang-Yun; Chu, Tai-Wei 收藏 \| 浏览/下载：2/0 \| 提交时间：2015/11/10 Uranium hexafluoride Hydrolysis Relativistic density functional theory calculation Water catalysis mechanism URANIUM HEXAFLUORIDE AB-INITIO THEORETICAL MECHANISM THERMODYNAMICS WATER ATMOSPHERE PARTICLES CHEMISTRY DFT

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