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北京大学 [26]

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期刊论文 [25]

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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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	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
	Simultaneous Optimization of Biomolecular Energy Functions on Features from Small Molecules and Macromolecules 期刊论文 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016 Park, Hahnbeom; Bradley, Philip; Greisen, Per, Jr.; Liu, Yuan; Mulligan, Vikram Khipple; Kim, David E.; Baker, David; DiMaio, Frank 收藏 \| 浏览/下载：5/0 \| 提交时间：2017/12/03 FORCE-FIELD SIDE-CHAIN DYNAMICS SIMULATIONS PROTEIN SIMULATIONS POTENTIAL FUNCTIONS LIQUID WATER PREDICTION MODEL SOLVENT SPECIFICITY
	Solvation structure around the Li+ ion in succinonitrile-lithium salt plastic crystalline electrolytes 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016 Shen, Yuneng; Deng, Gang-Hua; Ge, Chuanqi; Tian, Yuhuan; Wu, Guorong; Yang, Xueming; Zheng, Junrong; Yuan, Kaijun 收藏 \| 浏览/下载：3/0 \| 提交时间：2017/12/03 VIBRATIONAL-ENERGY AQUEOUS-SOLUTIONS SPECTROSCOPY LIQUID PHASE SCATTERING BATTERIES SPECTRA
	The Anion Effect on Li+ Ion Coordination Structure in Ethylene Carbonate Solutions 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2016 Jiang, Bo; Ponnuchamy, Veerapandian; Shen, Yuneng; Yang, Xueming; Yuan, Kaijun; Vetere, Valentina; Mossa, Stefano; Skarmoutsos, Ioannis; Zhang, Yufan; Zheng, Junrong 收藏 \| 浏览/下载：2/0 \| 提交时间：2017/12/04 NONAQUEOUS ELECTROLYTE-SOLUTIONS PROPYLENE CARBONATE LITHIUM PERCHLORATE SOLVENT INTERACTION SOLVATION BATTERIES MIXTURES NMR
	Excited States and Photodebromination of Selected Polybrominated Diphenyl Ethers: Computational and Quantitative Structure-Property Relationship Studies 期刊论文 international journal of molecular sciences, 2015 Luo, Jin; Hu, Jiwei; Wei, Xionghui; Li, Lingyun; Huang, Xianfei 收藏 \| 浏览/下载：2/0 \| 提交时间：2015/11/13 Polybrominateddiphenyl ethers theoretical study excited states photodebromination quantitative structure-property relationship artificial neural network BROMINATED FLAME RETARDANTS POLYCHLORINATED-BIPHENYLS DECABROMODIPHENYL ETHER PHOTOCHEMICAL DEGRADATION PHOTOLYTIC DEBROMINATION REDUCTIVE DEBROMINATION ULTRAVIOLET-IRRADIATION HYDROXYLATED PBDES QUANTUM YIELDS NEURAL-NETWORK
	Understanding the Microsolvation of Salts in Molecular Clusters 期刊论文国际量子化学杂志, 2015 Liu, Cheng-Wen; Gao, Yi Qin 收藏 \| 浏览/下载：4/0 \| 提交时间：2015/11/10 integrated tempering sampling quantum calculation alkali-halide ion pairs salt-water clusters microsolvation mechanisms ANION PHOTOELECTRON-SPECTROSCOPY AB-INITIO CALCULATIONS TEMPERATURE-DEPENDENCE AQUEOUS-SOLUTIONS WATER CLUSTERS SIMULATIONS STABILITY DYNAMICS CHLORIDE
	On the molecular mechanism of ion specific Hofmeister series 期刊论文 science china chemistry, 2014 Xie WenJun; Liu ChengWen; Yang LiJiang; Gao YiQin 收藏 \| 浏览/下载：6/0 \| 提交时间：2015/11/11 Hofmeister series salt effects ion cooperativity hydrogen donor/acceptor equilibrium surface tension protein denaturant protein protectant HYDROGEN-BOND DYNAMICS ANION PHOTOELECTRON-SPECTROSCOPY GUANIDINIUM CHLORIDE SOLUTIONS LIQUID-VAPOR INTERFACE AB-INITIO CALCULATIONS AQUEOUS-SOLUTIONS SURFACE-TENSION WATER-STRUCTURE SALT-SOLUTIONS ELECTROLYTE-SOLUTIONS
	Ion cooperativity and the effect of salts on polypeptide structure - a molecular dynamics study of BBA5 in salt solutions 期刊论文法拉第论坛, 2013 Xie, Wen Jun; Gao, Yi Qin 收藏 \| 浏览/下载：2/0 \| 提交时间：2015/11/10 HOFMEISTER SERIES PROTEIN STABILITY PREFERENTIAL INTERACTIONS AQUEOUS-SOLUTIONS SURFACE-TENSION WATER ANIONS SOLVATION HYDRATION MODEL
	Parameterization of PACE Force Field for Membrane Environment and Simulation of Helical Peptides and Helix-Helix Association 期刊论文 journal of chemical theory and computation, 2012 Wan, Cheuk-Kin; Han, Wei; Wu, Yun-Dong 收藏 \| 浏览/下载：7/0 \| 提交时间：2015/11/12 MOLECULAR-DYNAMICS SIMULATIONS TRANSMEMBRANE ALPHA-HELICES PROTEIN-PROTEIN INTERACTIONS COARSE-GRAINED MODEL SIDE-CHAIN ANALOGS SOLID-STATE NMR GLYCOPHORIN-A LIPID-BILAYERS HYDROPHOBIC MISMATCH FREE-ENERGY
	Image Approximations to Electrostatic Potentials in Layered Electrolytes/Dielectrics and an Ion-Channel Model 其他 2012-01-01 Lin, Huimin; Xu, Zhenli; Tang, Huazhong; Cai, Wei 收藏 \| 浏览/下载：2/0 \| 提交时间：2015/11/10 Poisson-Boltzmann equation Layered electrolytes and dielectrics Method of images Ion channels Hybrid explicit/implicit solvent models POISSON-BOLTZMANN EQUATION DIELECTRIC SPHERE REACTION FIELD SOLVATION MODEL CHARGE METHOD SIMULATIONS BIOLOGY SYSTEM FORCES

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