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科研机构
北京大学 [76]
内容类型
期刊论文 [71]
其他 [5]
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2017 [7]
2016 [5]
2015 [7]
2014 [10]
2013 [12]
2012 [11]
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专题:北京大学
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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
A unified thermostat scheme for efficient configurational sampling for classical/quantum canonical ensembles via molecular dynamics
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2017
Zhang, Zhijun
;
Liu, Xinzijian
;
Chen, Zifei
;
Zheng, Haifeng
;
Yan, Kangyu
;
Liu, Jian
收藏
  |  
浏览/下载:13/0
  |  
提交时间:2017/12/03
DISSIPATIVE PARTICLE DYNAMICS
MONTE-CARLO SIMULATIONS
PATH-INTEGRAL METHODS
MANY-BODY SYSTEMS
SYMPLECTIC INTEGRATORS
STATISTICAL PHYSICS
LANGEVIN DYNAMICS
QUANTUM-SYSTEMS
ALGORITHMS
WATER
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
Structural and transport properties of ammonia along the principal Hugoniot
期刊论文
SCIENTIFIC REPORTS, 2017
Li, Dafang
;
Wang, Cong
;
Yan, Jun
;
Fu, Zhen-Guo
;
Zhang, Ping
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2017/12/03
STATISTICAL-MECHANICAL THEORY
AUGMENTED-WAVE METHOD
IRREVERSIBLE PROCESSES
PLANETARY ICES
URANUS
COEFFICIENTS
PRESSURE
ENERGY
WATER
Topological insulating states in 2D transition metal dichalcogenides induced by defects and strain
期刊论文
NANOSCALE, 2017
Li, Xiaoyin
;
Zhang, Shunhong
;
Wang, Qian
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
MONOLAYER MOLYBDENUM-DISULFIDE
HGTE QUANTUM-WELLS
DIRECT-BAND-GAP
MOLECULAR-DYNAMICS
PHASE-TRANSITION
GRAIN-BOUNDARIES
ELECTRIC-FIELD
MOS2
EFFICIENT
FILMS
Equation of state for warm dense lithium: A first principles investigation
期刊论文
Chinese Physics B, 2017
龙飞沄
;
刘海涛
;
李大芳
;
颜君
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
equation of state
x-ray absorption near-edge spectroscopy
density functional theory
quantum molecular dynamics
Equation of state for warm dense lithium: A first principles investigation
期刊论文
CHINESE PHYSICS B, 2017
Long, Feiyun
;
Liu, Haitao
;
Li, Dafang
;
Yan, Jun
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
equation of state
x-ray absorption near-edge spectroscopy
density functional theory
quantum molecular dynamics
ELECTRONIC-STRUCTURE CALCULATIONS
EMBEDDED-ATOM METHOD
HIGH-PRESSURE PHASES
MOLECULAR-DYNAMICS
ALKALI-METALS
SIMULATIONS
POTENTIALS
Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2016
Liu, Jian
;
Zhang, Zhijun
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2017/12/03
POLYMER MOLECULAR-DYNAMICS
TIME-CORRELATION-FUNCTIONS
BACKWARD SEMICLASSICAL DYNAMICS
VIBRATIONAL-ENERGY RELAXATION
RELATE 2 SETS
CONDENSED-PHASE
STATISTICAL-MECHANICS
QUANTUM
SIMULATION
LIQUIDS
Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans-Protonated Schiff Base
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2016
Liu, Lihong
;
Liu, Jian
;
Martinez, Todd J.
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
POTENTIAL-ENERGY SURFACES
EXCITED-STATE DYNAMICS
MULTICONFIGURATIONAL PERTURBATION-THEORY
RETINAL CHROMOPHORE MODEL
DENSITY-FUNCTIONAL THEORY
MOLECULAR-ORBITAL METHODS
MOTION COUPLED-CLUSTER
CONICAL INTERSECTIONS
PENTADIENIMINIUM CATION
QUANTUM-CHEMISTRY
Directed momentum current of Bose-Einstein condensate in the presence of spatially modulated nonlinear interaction
期刊论文
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 2016
Zhao, Wen-Lei
;
Ding, Cai-Ying
;
Liu, Jie
;
Fu, Li-Bin
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2017/12/03
Bose-Einstein condensate
directed transport
coherent manipulation
BROWNIAN MOTORS
FESHBACH RESONANCES
KICKED ROTOR
TRANSPORT
NANOSCALE
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