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期刊论文 [46]
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Universal description of heating-induced reshaping preference of core-shell bimetallic nanoparticles
期刊论文
NANOSCALE, 2019, 卷号: 11, 期号: 3, 页码: 1386—1395
作者:
Zhao, Z
;
Xu, HX
;
Gao, Y
;
Cheng, DJ
收藏
  |  
浏览/下载:40/0
  |  
提交时间:2019/12/30
THERMAL STABILITIES
MOLECULAR-DYNAMICS
PHASE-TRANSITION
AGCO NANOALLOYS
SHAPE EVOLUTION
SIZE
CLUSTERS
SURFACE
SEGREGATION
TEMPERATURE
Deformation-induced blueshift in emission spectrum of CdTe quantum dot composites
期刊论文
COMPOSITES PART B-ENGINEERING, 2017, 卷号: 120, 页码: 54-62
作者:
Xiao P(肖攀)
;
Ke FJ(柯孚久)
;
Bai YL(白以龙)
;
Zhou M
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  |  
浏览/下载:108/0
  |  
提交时间:2017/07/24
CdTe quantum dot
Band gap
Empirical tight binding
Molecular dynamics
Finite element method
Pressure sensor
Laser-driven shock compression
Theoretical Simulations of Irradiation-Induced Sputtering at Tungsten Surface
期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2017, 卷号: 30, 期号: 1, 页码: 77-82
作者:
Hua, Xue-min
;
He, Hai-yan
;
Ding, Wen-yi
;
Ding, Ru
;
Chen, Jun-ling
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  |  
浏览/下载:15/0
  |  
提交时间:2018/05/04
Sputtering
w Surface
Plasma Facing Material
Tight-binding Molecular Dynamics Simulations
Properties of pure water and sodium chloride solutions at high temperatures and pressures: a simulation study
期刊论文
MOLECULAR SIMULATION, 2015, 卷号: 41, 页码: 1488-1494
作者:
Shen, Hao
;
Hao, Ting
;
Wen, Jing
;
Tan, Rong-Ri
;
Zhang, Feng-Shou
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  |  
浏览/下载:19/0
  |  
提交时间:2018/05/31
quantum chemical simulation
molecular dynamics simulation
high temperature and pressure
water solution
NaCl
Crystalline Ni3C as both carbon source and catalyst for graphene nucleation: a QM/MD study
期刊论文
scientific reports, 2015, 卷号: 5, 页码: 12091
作者:
Jiao,Menggai
;
Li,Kai
;
Guan,Wei
;
Wang,Ying
;
Wu,Zhijian
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  |  
浏览/下载:13/0
  |  
提交时间:2016/05/06
CHEMICAL-VAPOR-DEPOSITION
MOLECULAR-DYNAMICS
NICKEL CARBIDE
LARGE-AREA
EPITAXIAL GRAPHENE
LAYER GRAPHENE
METAL-SURFACES
HIGH-QUALITY
DFTB METHOD
STEP-EDGE
Irradiation effects in single-walled carbon nanotubes: Density-functional theory based treatments
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2014, 卷号: 93, 页码: 15-21
作者:
Zhang, Chao
;
Mao, Fei
;
Dai, Jinxia
;
Zhang, Feng-Shou
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  |  
浏览/下载:18/0
  |  
提交时间:2018/07/05
Density-functional Theory
Tight-binding
Carbon Nanotube
Collision Dynamics
Defect
GPCR A(2A)AR Agonist Binding and Induced Conformation Changes of Functional Switches
期刊论文
chinese journal of chemical physics, 2014, 卷号: 27, 期号: 1, 页码: 29-38
作者:
Pang, Xue-qin
;
Liu, Jian-yong
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  |  
浏览/下载:17/0
  |  
提交时间:2015/11/17
A(2A) adenosine receptor
Molecular dynamics
Adenosine
Specific binding
Conformational dynamics
Ionic lock
Rotamer toggle switch
Secondary structure
Quantum chemical simulations reveal acetylene-based growth mechanisms in the chemical vapor deposition synthesis of carbon nanotubes
期刊论文
CARBON, 2014, 卷号: 72, 页码: 22-37
作者:
Wang, Y
;
高兴发;Gao, XF
;
Qian, HJ
;
Ohta, Y
;
Wu, XN
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  |  
浏览/下载:11/0
  |  
提交时间:2016/04/08
QM/MM MD and free energy simulations of the methylation reactions catalyzed by protein arginine methyltransferase PRMT3
期刊论文
canadian journal of chemistry-revue canadienne de chimie, 2013, 卷号: 91, 期号: 7, 页码: 605-612
作者:
Chu, Yuzhuo
;
Li, Guohui
;
Guo, Hong
收藏
  |  
浏览/下载:24/0
  |  
提交时间:2015/11/09
protein arginine methyltransferases
product specificity
QM/MM
MD and free energy simulations
reaction mechanism
QM/MM MD and free energy simulations of the methylation reactions catalyzed by protein arginine methyltransferase PRMT3
期刊论文
canadian journal of chemistry-revue canadienne de chimie, 2013, 卷号: 91, 期号: 7, 页码: 605-612
作者:
Chu, Yuzhuo
;
Li, Guohui
;
Guo, Hong
收藏
  |  
浏览/下载:18/0
  |  
提交时间:2015/11/09
protein arginine methyltransferases
product specificity
QM/MM
MD and free energy simulations
reaction mechanism
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