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科研机构
北京大学 [84]
内容类型
期刊论文 [71]
其他 [13]
发表日期
2017 [7]
2016 [7]
2015 [10]
2014 [6]
2013 [9]
2012 [7]
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专题:北京大学
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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
Molecular dynamics simulation of strong shock waves propagating in dense deuterium, taking into consideration effects of excited electrons
期刊论文
PHYSICAL REVIEW E, 2017
Liu, Hao
;
Zhang, Yin
;
Kang, Wei
;
Zhang, Ping
;
Duan, Huiling
;
He, X. T.
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2017/12/03
EQUATION-OF-STATE
INERTIAL CONFINEMENT FUSION
LIQUID DEUTERIUM
FUNCTIONAL THEORY
PHYSICS BASIS
HYDROGEN
HUGONIOT
HYDRODYNAMICS
TRANSITION
IGNITION
Tailored Au@TiO2 nanostructures for the plasmonic effect in planar perovskite solar cells
期刊论文
JOURNAL OF MATERIALS CHEMISTRY A, 2017
Fan, Rundong
;
Wang, Ligang
;
Chen, Yihua
;
Zheng, Guanhaojie
;
Li, Liang
;
Li, Ziliang
;
Zhou, Huanping
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
ORGANOMETAL HALIDE PEROVSKITES
EFFICIENT
ELECTRON
LAYER
NANOPARTICLES
ENHANCEMENT
PASSIVATION
HYSTERESIS
CH3NH3PBI3
NANODIODES
Smoothed particle hydrodynamics with kernel gradient correction for modeling high velocity impact in two- and three-dimensional spaces
期刊论文
ENGINEERING ANALYSIS WITH BOUNDARY ELEMENTS, 2017
Zhang, Z. L.
;
Liu, M. B.
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2017/12/03
Smoothed particle hydrodynamics (SPH)
Kernel gradient correction
High velocity impact (HVI)
Large deformation
Phase transition
UNDERWATER EXPLOSION
NUMERICAL-SIMULATION
SHAPED CHARGE
JET FORMATION
SPH METHOD
PENETRATION
FEASIBILITY
PROJECTILES
DYNAMICS
PLATES
Structural Basis for Translocation of a Biofilm-supporting Exopolysaccharide across the Bacterial Outer Membrane
期刊论文
JOURNAL OF BIOLOGICAL CHEMISTRY, 2016
Wang, Yan
;
Pannuri, Archana Andole
;
Ni, Dongchun
;
Zhou, Haizhen
;
Cao, Xiou
;
Lu, Xiaomei
;
Romeo, Tony
;
Huang, Yihua
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
ACETYLGLUCOSAMINE SURFACE POLYSACCHARIDE
ESCHERICHIA-COLI
PSEUDOMONAS-AERUGINOSA
MOLECULAR-DYNAMICS
PROTEIN
ADHESIN
POLY-BETA-1,6-N-ACETYL-D-GLUCOSAMINE
PGAABCD
MATRIX
CSRA
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
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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