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科研机构
北京大学 [3]
大连化学物理研究所 [2]
武汉物理与数学研究所 [2]
山东大学 [2]
金属研究所 [1]
长春光学精密机械与物... [1]
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期刊论文 [12]
其他 [1]
发表日期
2015 [13]
学科主题
物理化学 [1]
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Theoretical investigation of potential energy surface and bound states for the van der Waals complex Ar-BrCl dimer
期刊论文
CHEMICAL PHYSICS, 2015, 卷号: 458, 页码: 77-85
作者:
Zheng, Rui
;
Li, Song
;
Chen, Shan-Jun
;
Chen, Yan
;
Zheng, Li-Min
收藏
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浏览/下载:16/0
  |  
提交时间:2015/10/09
Ar-BrCl
Potential energy surface
Equilibrium parameters
Transition frequencies
Spectroscopic constants
Theoretical studies of the potential energy surfaces and rotational spectra of Kr/Xe-CS2 complexes
期刊论文
JOURNAL OF MOLECULAR SPECTROSCOPY, 2015, 卷号: 311, 页码: 100-108
作者:
Fu, Hong
;
Lv, Jian
;
Zheng, Limin
;
Zheng, Rui
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  |  
浏览/下载:18/0
  |  
提交时间:2015/06/23
Kr-CS2
Xe-CS2
Potential energy surface
Bound state
Spectroscopic parameter
The adsorption and dissociation of multilayer CH3OH on TiO2 (110)
期刊论文
science china-chemistry, 2015, 卷号: 58, 期号: 4, 页码: 614-619
作者:
Wang, Ruimin
;
Fan, Hongjun
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  |  
浏览/下载:26/0
  |  
提交时间:2015/11/17
adsorption
dissociation
multilayer
CH3OH
TiO2
Effect of Surface Structure on the Photoreactivity of TiO2
期刊论文
journal of physical chemistry c, 2015, 卷号: 119, 期号: 11, 页码: 6121-6127
作者:
Mao, Xinchun
;
Wang, Zhiqiang
;
Lang, Xiufeng
;
Hao, Qunqing
;
Wen, Bo
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  |  
浏览/下载:28/0
  |  
提交时间:2015/11/16
Analysis and improvement of rod structures for large diffraction grating ruling engines
期刊论文
Guangxue Jingmi Gongcheng/Optics and Precision Engineering, 2015, 卷号: 23, 期号: 3, 页码: 745-752
作者:
Mi, X.-T.
;
H.-Z. Yu
;
H.-L. Yu
;
X.-F. Yao
;
N. Song
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  |  
浏览/下载:15/0
  |  
提交时间:2016/08/24
Effect of Re on dislocation nucleation from crack tip in Ni by atomistic simulation
期刊论文
Computational Materials Science, 2015, 卷号: 97, 页码: 127-135
Z. G. Liu
;
C. Y. Wang
;
T. Yu
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浏览/下载:15/0
  |  
提交时间:2015/01/14
Dislocation nucleation
Crack
Molecular dynamics
Re
single-crystal superalloy
minimum energy paths
elastic band method
saddle-points
behavior
activation
Analytic Structure of the SCFT Energy Functional of Multicomponent Block Copolymers
其他
2015-01-01
Jiang, Kai
;
Xu, Weiquan
;
Zhang, Pingwen
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  |  
浏览/下载:110/0
  |  
提交时间:2017/12/03
Multicomponent block copolymers
saddle point approximation
SCFT energy functional
gradient-based iterative methods
ABC star triblock copolymers
CONSISTENT-FIELD THEORY
TRIBLOCK COPOLYMERS
GAUSSIAN INTEGRALS
DIBLOCK COPOLYMERS
ASYMPTOTIC ANALYSIS
ORDERED PHASES
MINIMUM POINTS
MELTS
STABILITY
POLYMERS
Ab initio molecular dynamics with enhanced sampling for surface reaction kinetics at finite temperatures: CH2 reversible arrow CH + H on Ni(111) as a case study
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2015
Sun, Geng
;
Jiang, Hong
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浏览/下载:8/0
  |  
提交时间:2017/12/03
DENSITY-FUNCTIONAL THEORY
FINDING SADDLE-POINTS
ADSORBED MOLECULES
1ST PRINCIPLES
FREE-ENERGIES
ADSORPTION
ENTROPIES
THERMODYNAMICS
APPROXIMATION
CHEMISTRY
Self-assembly of metal atoms (Na, K, Ca) on graphene
期刊论文
nanoscale, 2015
Zhou, Jian
;
Zhang, Shunhong
;
Wang, Qian
;
Kawazoe, Yoshiyuki
;
Jena, Puru
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  |  
浏览/下载:4/0
  |  
提交时间:2015/11/11
STRONG-COUPLED SUPERCONDUCTORS
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
TRANSITION-TEMPERATURE
SADDLE-POINTS
DISPERSION
INAS(110)
SURFACE
Theoretical study of the interaction between metallic fission products and defective graphite
期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 106, 页码: 129—134
作者:
Xia, DQ
;
Ren, CL
;
Zhang, W
;
Han, H
;
Wang, CB
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  |  
浏览/下载:14/0
  |  
提交时间:2015/12/09
MINIMUM ENERGY PATHS
ELASTIC BAND METHOD
SADDLE-POINTS
ELECTRON-GAS
GRAPHENE
1ST-PRINCIPLES
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