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理论物理研究所 [8]
力学研究所 [2]
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期刊论文 [10]
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2020 [1]
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Physics [10]
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Influence of the ion size on the stability of the smectic phase of ionic liquid crystals
期刊论文
SOFT MATTER, 2020, 卷号: 16, 期号: 2, 页码: 411-420
作者:
Cao, Wudi
;
Senthilkumar, Beeran
;
Causin, Valerio
;
Swamy, Vincent P.
;
Wang, Yanting
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2020/06/16
MOLECULAR-DYNAMICS SIMULATIONS
SPATIAL HETEROGENEITY
THERMAL-BEHAVIOR
CHAIN-LENGTH
GUANIDINIUM
TRANSITION
AGGREGATION
TRANSPORT
INSIGHTS
STATE
Anisotropic formation mechanism and nanomechanics for the self-assembly process of cross-beta peptides
期刊论文
CHINESE PHYSICS B, 2017, 卷号: 26, 期号: 12, 页码: 128701
作者:
Deng, L
;
Zhao, YR
;
Zhou, P
;
Xu, H
;
Wang, YT
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2018/12/26
STEERED MOLECULAR-DYNAMICS
ATOMIC-FORCE MICROSCOPY
PARTICLE MESH EWALD
AMYLOID FIBRILS
FREE-ENERGY
INTERMOLECULAR FORCES
MONTE-CARLO
NANOTUBES
SYSTEMS
SIMULATIONS
Jarzynski matrix equality: Calculating the free-energy difference by nonequilibrium simulations with an arbitrary initial distribution
期刊论文
PHYSICAL REVIEW E, 2016, 卷号: 93, 期号: 4, 页码: 43312
作者:
Wan, B
;
Yang, C
;
Wang, YT
;
Zhou, X
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2019/04/08
MOLECULAR-DYNAMICS SIMULATIONS
EQUILIBRIUM
ERROR
CRYSTALLIZATION
LIQUIDS
SYSTEMS
DRIVEN
FORCE
RATES
Equilibrium sampling by reweighting nonequilibrium simulation trajectories
期刊论文
PHYSICAL REVIEW E, 2016, 卷号: 93, 期号: 3, 页码: 33309
作者:
Yang, C
;
Wan, B
;
Xu, S
;
Wang, YT
;
Zhou, X
收藏
  |  
浏览/下载:11/0
  |  
提交时间:2019/04/08
MOLECULAR-DYNAMICS SIMULATIONS
FREE-ENERGY DIFFERENCES
MONTE-CARLO
JARZYNSKIS EQUALITY
TRANSITIONS
GLASSES
LIQUIDS
ERROR
FORCE
Fast adaptive flat-histogram ensemble to enhance the sampling in large systems
期刊论文
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY, 2015, 卷号: 58, 期号: 9, 页码: 590501
作者:
Xu, S
;
Zhou, X
;
Jiang, Y
;
Wang, YT
收藏
  |  
浏览/下载:20/0
  |  
提交时间:2016/11/21
molecular dynamics simulations
enhanced sampling
density of states
generalized canonical ensemble
flat-histogram ensemble
Rigorous Error Bounds for Ewald Summation of Electrostatics at Planar Interfaces
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 卷号: 10, 期号: 2, 页码: 534-542
Pan, C
;
Hu, ZH
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2014/04/25
MOLECULAR-DYNAMICS
SLAB GEOMETRIES
CONFINED WATER
SURFACES
SIMULATIONS
LIQUIDS
SYSTEMS
Hydrogen-bond rich ionic liquids with hydroxyl cationic tails
期刊论文
CHEMICAL PHYSICS LETTERS, 2013, 卷号: 560, 期号: -, 页码: 32-36
作者:
Ou-Yang, ZC
;
Wang, YT
收藏
  |  
浏览/下载:30/0
  |  
提交时间:2014/04/25
MOLECULAR-DYNAMICS SIMULATION
ALKYL CHAIN-LENGTH
NANOSTRUCTURAL ORGANIZATION
SPATIAL HETEROGENEITY
LIQUID/WATER MIXTURES
COMPUTER-SIMULATIONS
WATER
TRIS(PENTAFLUOROETHYL)TRIFLUOROPHOSPHATE
AGGREGATION
ABSORPTION
Diffusion mechanisms in smectic ionic liquid crystals: insights from coarse-grained MD simulations
期刊论文
SOFT MATTER, 2013, 卷号: 9, 期号: 24, 页码: 5716-5725
作者:
Wang, YT
收藏
  |  
浏览/下载:23/0
  |  
提交时间:2014/04/25
MOLECULAR-DYNAMICS SIMULATIONS
ALKYL CHAIN-LENGTH
GAY-BERNE MESOGEN
SELF-DIFFUSION
TRANSLATIONAL DIFFUSION
PHYSICOCHEMICAL PROPERTIES
ATOMISTIC SIMULATIONS
COMPUTER-SIMULATION
IMIDAZOLIUM SALTS
ORDER PARAMETERS
A new method for the determination of surface tension from molecular dynamics simulations applied to liquid droplets
期刊论文
Chinese Physics B, 2011, 卷号: 20, 期号: 1, 页码: 16801
作者:
Zhu RC(朱如曾)
;
Yan H(闫红)
收藏
  |  
浏览/下载:198/0
  |  
提交时间:2012/04/01
Surface Tension
Pressure Tensor
Molecular Dynamics Simulation
Equimolar Surface
Monte-Carlo Simulations
Density-Functional Theory
Lennard-Jones Fluid
Statistical-Mechanics
Interface
Polymers
Pores
Systems
Efficient and accurate linear algebraic methods for large-scale electronic structure calculations with nonorthogonal atomic orbitals
期刊论文
Physical Review B, 2011, 卷号: 83, 期号: 16, 页码: 165103
作者:
Teng H
;
Fujiwara T
;
Hoshi T
;
Sogabe T
;
Zhang SL
收藏
  |  
浏览/下载:22/0
  |  
提交时间:2012/04/01
Molecular-Dynamics
Simulations
Systems
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