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北京大学 [61]

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期刊论文 [52]

会议论文 [1]

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浏览/检索结果: 共61条，第1-10条

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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
	Significantly Improved Protein Folding Thermodynamics Using a Dispersion-Corrected Water Model and a New Residue-Specific Force Field 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2017 Wu, Hao-Nan; Jiang, Fan; Wu, Yun-Dong 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 MOLECULAR-DYNAMICS SIMULATIONS INTRINSICALLY DISORDERED PROTEINS ALPHA-HELIX FORMATION SIDE-CHAIN BACKBONE PARAMETERS AMBER FF99SB PEPTIDES COOPERATIVITY ACCURACY EXCHANGE
	Initial Decomposition of Condensed-Phase 1,3,5-Triamino-2,4,6-trinitrobenzene under Shock Loading 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY C, 2017 He, Zheng-Hua; Chen, Jun; Wu, Qiang 收藏 \| 浏览/下载：4/0 \| 提交时间：2017/12/03 DENSITY-FUNCTIONAL CALCULATIONS MOLECULAR-DYNAMICS SIMULATIONS BOND-DISSOCIATION ENERGIES HIGH-PRESSURE NITROAROMATIC MOLECULES THERMAL-DECOMPOSITION ELECTRONIC-STRUCTURE FORCE-FIELD BETA-HMX TATB
	A DFT Study on the Conversion of Aryl Iodides to Alkyl Iodides: Reductive Elimination of R-I from Alkylpalladium Iodide Complexes with Accessible -Hydrogens 期刊论文 CHEMISTRY-A EUROPEAN JOURNAL, 2016 Hao, Wei; Wei, Junnian; Chi, Yue; Walsh, Patrick J.; Xi, Zhenfeng 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 alkylpalladium iodide complexes computational chemistry reaction mechanisms reductive elimination synthetic methods CROSS-COUPLING REACTIONS PALLADIUM-CATALYZED BROMOALKYNYLATION ARYLPALLADIUM(II) HALIDE-COMPLEXES REVERSIBLE OXIDATIVE ADDITION BIDENTATE NITROGEN LIGANDS BOND FORMATION MECHANISTIC INSIGHT EFFICIENT SYNTHESIS EXCHANGE-REACTIONS PD(III) COMPLEXES
	A Supramolecule-Triggered Mechanochromic Switch of Cyclodextrin-Jacketed Rhodamine and Spiropyran Derivatives 期刊论文 ADVANCED FUNCTIONAL MATERIALS, 2016 Wan, Shulin; Ma, Zhiyong; Chen, Chen; Li, Fangfei; Wang, Feng; Jia, Xinru; Yang, Wantai; Yin, Meizhen 收藏 \| 浏览/下载：7/0 \| 提交时间：2017/12/03 BETA-CYCLODEXTRIN MECHANICAL ACTIVATION MOLECULAR ASSEMBLIES INCLUSION COMPLEX COVALENT BONDS POLYMERS LUMINESCENCE COLOR PHOTOCHROMISM BEHAVIOR
	Structure and Dynamics of Extracellular Loops in Human Aquaporin-1 from Solid-State NMR and Molecular Dynamics 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY B, 2016 Wang, Shenlin; Ing, Christopher; Emami, Sanaz; Jiang, Yunjiang; Liang, Hongjun; Pomes, Regis; Brown, Leonid S.; Ladizhansky, Vladimir 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 HYDROGEN-DEUTERIUM EXCHANGE PROTEIN SECONDARY STRUCTURE HUMAN MEMBRANE-PROTEIN ANGLE-SPINNING NMR WATER PERMEATION FORCE-FIELD CHANNELS SPECTROSCOPY SIMULATIONS TRANSPORT
	Crosslinked Aspartic Acids as Helix-Nucleating Templates 期刊论文 ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2016 Zhao, Hui; Liu, Qi-Song; Geng, Hao; Tian, Yuan; Cheng, Min; Jiang, Yan-Hong; Xie, Ming-Sheng; Niu, Xiao-Gang; Jiang, Fan; Zhang, Ya-Ou; Lao, Yuan-Zhi; Wu, Yun-Dong; Xu, Nai-Han; Li, Zi-Gang 收藏 \| 浏览/下载：2/0 \| 提交时间：2017/12/04 amino acids circular dichroism helical structures peptides protein-protein interactions HYDROGEN-BOND SURROGATE PROTEIN-PROTEIN INTERACTIONS RECEPTOR-COACTIVATOR INTERACTIONS SHORT ALPHA-HELICES ESTROGEN-RECEPTOR FORCE-FIELD CYCLIC-PEPTIDES CONFORMATIONAL-ANALYSIS SELECTIVE INHIBITORS STAPLED PEPTIDES
	The acceleration of methanol synthesis and C2 oxygenates formation on copper grain boundary from syngas 期刊论文 APPLIED CATALYSIS A-GENERAL, 2016 Wang, Jingbo; Sun, Qiang; Chan, Siewhwa; Su, Haibin 收藏 \| 浏览/下载：8/0 \| 提交时间：2017/12/03 Methanol Fischer-Tropsch synthesis Chain growth Grain boundary FISCHER-TROPSCH SYNTHESIS DENSITY-FUNCTIONAL THEORY SYNTHESIS GAS CONVERSION HIGHER ALCOHOL SYNTHESIS CHAIN GROWTH-MECHANISM FINDING SADDLE-POINTS COBALT CATALYSTS MOLECULAR-DYNAMICS ETHANOL FORMATION CO HYDROGENATION
	From intermolecular interactions to structures and properties of a novel cocrystal explosive: a first-principles study 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016 Zhang, Lei; Wu, Ji-Zhou; Jiang, Sheng-Li; Yu, Yi; Chen, Jun 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/04 GOOD COMPREHENSIVE PROPERTIES ENERGETIC CO-CRYSTALS SHOCK COMPRESSION SENSITIVITY CL-20 HNIW 2,4,6-TRINITROTOLUENE CHEMISTRY BTF
	Towards single molecule switches 期刊论文 CHEMICAL SOCIETY REVIEWS, 2015 Zhang, Jia Lin; Zhong, Jian Qiang; Lin, Jia Dan; Hu, Wen Ping; Wu, Kai; Xu, Guo Qin; Wee, Andrew T. S.; Chen, Wei 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 SCANNING-TUNNELING-MICROSCOPY SELF-ASSEMBLED MONOLAYERS NEGATIVE DIFFERENTIAL RESISTANCE VISIBLE ABSORPTION-SPECTROSCOPY CONTROLLABLE BREAK JUNCTIONS ATOMIC-FORCE MICROSCOPY CIS-TRANS ISOMERIZATION METAL-SURFACE PHTHALOCYANINE MOLECULES CHEMICAL FUNCTIONALITY

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