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北京大学 [106]

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期刊论文 [101]

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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
	Switching Effects in Molecular Electronic Devices 期刊论文 TOPICS IN CURRENT CHEMISTRY, 2017 Liu, Zihao; Ren, Shizhao; Guo, Xuefeng 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 Molecular electronics Device fabrication Switching effects FIELD-EFFECT-TRANSISTOR NORBORNYLOGOUS BRIDGE MOLECULE TRANSITION-METAL-COMPLEXES WALLED CARBON NANOTUBES CHARGE-TRANSPORT CONTROLLED CONDUCTANCE MONOLAYER TRANSISTORS BREAK JUNCTIONS SINGLE PHOTO
	Localization of open-shell molecular orbitals via least change from fragments to molecule 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2017 Li, Hongyang; Liu, Wenjian; Suo, Bingbing 收藏 \| 浏览/下载：6/0 \| 提交时间：2017/12/03 HARTREE-FOCK ORBITALS ELECTRONIC-STRUCTURE CALCULATIONS CONSISTENT-FIELD METHOD BASIS-SETS AB-INITIO QUANTUM-MECHANICS WANNIER FUNCTIONS ELONGATION METHOD EFFICIENT METHOD PROGRAM PACKAGE
	Investigating the features in differential absorbance spectra of NOM associated with metal ion binding: A comparison of experimental data and TD-DFT calculations for model compounds 期刊论文 WATER RESEARCH, 2017 Yan, Mingquan; Han, Xuze; Zhang, Chenyang 收藏 \| 浏览/下载：103/0 \| 提交时间：2017/12/03 Binding Copper Differential absorbance spectra Nature organic matter TD-DFT DISSOLVED ORGANIC-MATTER CHARGE-TRANSFER INTERACTIONS HUMIC SUBSTANCES IN-SITU PHOTOCHEMICAL PROPERTIES CHEMICAL SPECIATION OPTICAL-PROPERTIES MOLECULAR-WEIGHT COPPER COMPLEXATION
	The low-bias conducting mechanism of single-molecule junctions constructed with methylsulfide linker groups and gold electrodes 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2017 Wang, Minglang; Wang, Yongfeng; Sanvito, Stefano; Hou, Shimin 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 ATOMIC-SCALE JUNCTIONS QUANTUM INTERFERENCE TRANSPORT DEVICES DIODES CHARGE OLIGOTHIOPHENES RECTIFICATION COORDINATION PATHWAYS
	Influence of Relativistic Effects on Assembled re Structures of V-Shaped Bispyridine Molecules on M(111) Surfaces Where M = Cu, Ag, Au 期刊论文 ACS NANO, 2017 Zhang, Xue; Li, Na; Yuan, Chenyang; Gu, Gaochen; Zhang, Yajie; Nieckarz, Damian; Szabelski, Pawel; Hou, Shimin; Teo, Boon K.; Wang, Yongfeng 收藏 \| 浏览/下载：27/0 \| 提交时间：2017/12/03 relativistic effects STM surface chemistry coordination chemistry self-assembly ORGANIC COORDINATION NETWORKS METAL-SURFACES NANOSTRUCTURES AG(111) AU(111) CU(111) LAYER POLYMERIZATION INTERMEDIATE DEPOSITION
	Dynamic evolutions of electron properties: A theoretical study for condensed-phase beta-HMX under shock loading 期刊论文 CHEMICAL PHYSICS LETTERS, 2017 He, Zheng-Hua; Chen, Jun; Wu, Qiang; Ji, Guang-Fu 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 DFT calculation Shock loading beta-HMX Electron properties HIGH-PRESSURE INITIAL DECOMPOSITION 1ST-PRINCIPLES NITROMETHANE MECHANISM TATB
	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
	Chirality recognition in concerted proton transfer process for prismatic water clusters 期刊论文 NANO RESEARCH, 2016 Wang, Bo; Jiang, Wanrun; Gao, Yang; Teo, Boon K.; Wang, Zhigang 收藏 \| 浏览/下载：2/0 \| 提交时间：2017/12/03 water cluster chirality proton transfer circular dichroism spectrum density functional theory calculation METAL-ORGANIC FRAMEWORKS VIBRATIONAL CIRCULAR-DICHROISM DENSITY FUNCTIONALS CYCLIC WATER AB-INITIO ELECTRON-DENSITY BINDING-ENERGIES HYDROGEN-BONDS IONIZED WATER (H2O)(N)
	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

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