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浏览/检索结果: 共8条，第1-8条 帮助 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     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 Emergence of Solvent-Separated Na+-Cl- Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations 期刊论文 JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2017 Hou, Gao-Lei; Liu, Cheng-Wen; Li, Ren-Zhong; Xu, Hong-Guang; Gao, Yi Qin; Zheng, Wei-Jun 收藏  |  浏览/下载：6/0  |  提交时间：2017/12/03 AB-INITIO CALCULATIONS  MONTE-CARLO-SIMULATION  SODIUM-CHLORIDE  ALKALI-HALIDES  DISSOLVING MECHANISM  MOLECULAR-DYNAMICS  CHARGE SEPARATION  AQUEOUS-SOLUTIONS  INFRARED-SPECTRA  BASIS-SETS   High adsorption capacity of heavy metals on two-dimensional MXenes: an ab initio study with molecular dynamics simulation 期刊论文 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2016 Guo, Xun; Zhang, Xitong; Zhao, Shijun; Huang, Qing; Xue, Jianming 收藏  |  浏览/下载：6/0  |  提交时间：2017/12/03 TOTAL-ENERGY CALCULATIONS  WAVE BASIS-SET  TITANIUM CARBIDE  LEAD ADSORPTION  STORAGE  INTERCALATION  DIFFUSION  TI3ALC2   Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2 reversible arrow CH + H on Ni(111) as a case study 期刊论文 JOURNAL OF CHEMICAL PHYSICS, 2015 Sun, Geng; Jiang, Hong 收藏  |  浏览/下载：8/0  |  提交时间：2017/12/03 DENSITY-FUNCTIONAL THEORY  FINDING SADDLE-POINTS  ADSORBED MOLECULES  1ST PRINCIPLES  FREE-ENERGIES  ADSORPTION  ENTROPIES  THERMODYNAMICS  APPROXIMATION  CHEMISTRY   Atomistic Studies of Mechanical Properties of Graphene 期刊论文 polymers basel, 2014 Cao, Guoxin 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/13 graphene  atomistic simulation  mechanical property  WALLED CARBON NANOTUBES  SINGLE-LAYERED GRAPHENE  DEPENDENT ELASTIC PROPERTIES  TILT GRAIN-BOUNDARIES  MOLECULAR-DYNAMICS  YOUNGS MODULUS  AB-INITIO  BENDING RIGIDITY  MONOLAYER GRAPHENE  SUSPENDED GRAPHENE   Analysis of Time Reversible Born-Oppenheimer Molecular Dynamics 其他 2014-01-01 Lin, Lin; Lu, Jianfeng; Shao, Sihong 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/16 ab initio molecular dynamics  self-consistent field iteration  time reversibility  stability  DENSITY-FUNCTIONAL THEORY  CAR-PARRINELLO METHOD  DIELECTRIC-CONSTANT  SIMULATIONS  ITERATION  CONVERGENCE  INTEGRATION  EQUATIONS  SYSTEMS   Folding of Fourteen Small Proteins with a Residue-Specific Force Field and Replica-Exchange Molecular Dynamics 期刊论文 journal of the american chemical society, 2014 Jiang, Fan; Wu, Yun-Dong 收藏  |  浏览/下载：3/0  |  提交时间：2015/11/11 UNFOLDED STATE  SIMULATION  MODELS  LONG  BIOMOLECULES  TRANSITION  CHALLENGES  EFFICIENT  CONTACTS  KINETICS   First-Principles Calculations of Shocked Fluid Helium in Partially Ionized Region 期刊论文 communications in computational physics, 2012 Wang, Cong; He, Xian-Tu; Zhang, Ping 收藏  |  浏览/下载：2/0  |  提交时间：2015/11/16 Equation of state  warm dense matter  ab initio simulations  MOLECULAR-DYNAMICS  PLANETS  HYDROGEN  COMPRESSION  DENSITY  STATE   Molecular Dynamics Study of the Structural Properties of Calcium Aluminosilicate Slags with Varying Al2O3/SiO2 Ratios 期刊论文 isij international, 2012 Zheng, Kai; Zhang, Zuotai; Yang, Feihua; Sridhar, Seetharaman 收藏  |  浏览/下载：4/0  |  提交时间：2015/11/13 molecular dynamics  calcium aluminosilicate slag  slag structure  Al2O3/SiO2 ratio  RAY-ABSORPTION SPECTROSCOPY  NON-BRIDGING OXYGEN  AB-INITIO  MAS-NMR  GLASSES  MELTS  AL  COORDINATION  ALUMINATE  CA