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科研机构
北京大学 [82]
内容类型
期刊论文 [73]
其他 [9]
发表日期
2017 [6]
2016 [5]
2015 [5]
2014 [4]
2013 [2]
2012 [5]
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专题:北京大学
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The physical origin of hydrophobic effects
期刊论文
CHEMICAL PHYSICS LETTERS, 2017
Sun, Qiang
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2017/12/03
Water
Interface
Hydrogen bonding
Hydrophobic effects
Hydration free energy
SUM-FREQUENCY GENERATION
SCALED-PARTICLE THEORY
WATER-MOLECULES
SINGLE POLYMER
LENGTH SCALES
SPECTROSCOPY
INTERFACES
HYDRATION
SOLUTES
Polarization Effects on the Cellulose Dissolution in Ionic Liquids: Molecular Dynamics Simulations with Polarization Model and Integrated Tempering Enhanced Sampling Method
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2017
Kan, Zigui
;
Zhu, Qang
;
Yang, Lijiang
;
Huang, Zhixiong
;
Jin, Biaobing
;
Ma, Jing
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
1,3-DIMETHYLIMIDAZOLIUM CHLORIDE
GLUCOSE SOLVATION
FORCE-FIELDS
SOLVENTS
WATER
NMR
DEFINITION
POLAR
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
Odd Even Effect of Thiophene Chain Lengths on Excited State Properties in Oligo(thienyl ethynylene)-Cored Chromophores
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2017
Wang, Xian
;
He, Guiying
;
Li, Yang
;
Kuang, Zhuoran
;
Guo, Qianjin
;
Wang, Jin-Liang
;
Pei, Jian
;
Xia, Andong
收藏
  |  
浏览/下载:101/0
  |  
提交时间:2017/12/03
INTRAMOLECULAR CHARGE-TRANSFER
POLARIZABLE CONTINUUM MODEL
PHOTOPHYSICAL PROPERTIES
SOLVATION DYNAMICS
FEMTOSECOND SPECTROSCOPY
CONJUGATED POLYMERS
MOLECULAR-OXYGEN
SINGLET-STATE
SOLAR-CELLS
FLUORESCENCE
Rich Dynamics Underlying Solution Reactions Revealed by Sampling and Data Mining of Reactive Trajectories
期刊论文
ACS CENTRAL SCIENCE, 2017
Zhang, Jun
;
Zhang, Zhen
;
Yang, Yi Isaac
;
Liu, Sirui
;
Yang, Lijiang
;
Gao, Yi Qin
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2017/12/03
CHEMICAL-REACTIONS
CLAISEN REARRANGEMENT
TRANSITION-STATES
ORGANIC-SYNTHESIS
IN-WATER
ISOMERIZATION
MECHANICS
BARRIER
PROTEIN
MOTION
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
Ion Pairing in Alkali Nitrate Electrolyte Solutions
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2016
Xie, Wen Jun
;
Zhang, Zhen
;
Gao, Yi Qin
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
MOLECULAR-DYNAMICS
AQUEOUS-SOLUTIONS
HOFMEISTER SERIES
SIMULATION
WATER
CRYSTALLIZATION
HYDRATION
POLARIZATION
MONOVALENT
SOLVATION
Influence of Thiophene Moiety on the Excited State Properties of Push-Pull Chromophores
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2016
Li, Yang
;
Hu, Jiangpu
;
He, Guiying
;
Zhu, Huaning
;
Wang, Xian
;
Guo, Qianjin
;
Xia, Andong
;
Lin, Yuze
;
Wang, Jiayu
;
Zhan, Xiaowei
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2017/12/04
POLYMER SOLAR-CELLS
DONOR-ACCEPTOR HETEROJUNCTIONS
CHARGE SEPARATION
PHOTOPHYSICAL PROPERTIES
PHOTOVOLTAIC BLENDS
ENERGY-TRANSFER
SOLVATION
MOLECULES
ABSORPTION
RELAXATION
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