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近代物理研究所 [9]
山东大学 [6]
北京大学 [3]
清华大学 [2]
西安交通大学 [1]
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期刊论文 [20]
会议论文 [4]
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Bond-breaking analyses on the characteristics of flow defects in metallic glasses under plastic deformation
期刊论文
JOURNAL OF ALLOYS AND COMPOUNDS, 2019, 卷号: 799, 页码: 450-461
作者:
Pan, Shaopeng
;
Zheng, Guang-Ping
;
Qiao, Junwei
;
Niu, Xiaofeng
;
Wang, Weimin
收藏
  |  
浏览/下载:17/0
  |  
提交时间:2019/12/11
Metallic glasses
Structural defects
Bond breaking
Local atomic
structure
Molecular dynamics simulations
Dependence of scale thickness on the breaking behavior of the initial oxide on plasma spray bond coat surface during vacuum pre-treatment
期刊论文
APPLIED SURFACE SCIENCE, 2017, 卷号: 397, 页码: 125-132
作者:
Zhang, Bang-Yan
;
Meng, Guo-Hui
;
Yang, Guan-Jun
;
Li, Cheng-Xin
;
Li, Chang-Jiu
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2019/11/26
Bond coat
Oxide scale breaking
Vacuum pre-treatment
3D model
Thermally grown oxide
Segregation anisotropy of Sn on different crystallographic orientation surfaces of coarse-grained Zircaloy-4
期刊论文
APPLIED SURFACE SCIENCE, 2016, 卷号: 363, 页码: 225-228
作者:
Xie, Shijing[1]
;
Zhou, Bangxin[2]
;
Chen, Chuanming[3]
;
Wang, Boyang[4]
;
Jiang, Dong[5]
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2019/04/26
Zircaloy-4
Surface segregation
Anisotropy
Bond-breaking theory
SN
“宇称-时间不对称”的实验探索:手性丙氨酸单晶NH…O氢键的电子自旋翻转相变的不对称拉曼散射
期刊论文
物理化学学报, 2013
王文清*
;
龚
;
沈新春
;
张玉凤
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  |  
浏览/下载:3/0
  |  
提交时间:2015/11/11
宇称-时间不对称 自发对称性破缺 不对称拉曼散射 极性N+H…O氢键 次甲基 电子自旋翻转相变 真实手性 D-和L-丙氨酸单晶 Parity-time asymmetry Spontaneous symmetry breaking Asymmetric Raman scattering Polar N+H…O bond Methyne Electron spin-flip transition True chirality D-and L-alanine crystals
Parity-time asymmetry
Spontaneous symmetry breaking
Asymmetric Raman scattering
Polar N+H center dot center dot center dot O bond
Methyne
Electron spin-flip transition
True chirality
D- and L-alanine crystals
Theoretical and numerical assessments of spin-flip time-dependent density functional theory
期刊论文
journal of chemical physics, 2012
Li, Zhendong
;
Liu, Wenjian
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  |  
浏览/下载:5/0
  |  
提交时间:2015/11/12
COUPLED-CLUSTER METHODS
INCLUDING TRIPLE EXCITATIONS
TAMM-DANCOFF APPROXIMATION
GAUSSIAN BASIS FUNCTIONS
SELF-CONSISTENT-FIELD
ATOMIC BASIS SETS
FIRST-ROW ATOMS
EXCITED-STATES
MOLECULAR CALCULATIONS
BOND-BREAKING
Dynamical similarity in the highly excited vibrations of HCP and DCP: The dynamical potential approach
期刊论文
2010, 2010
Fang, Chao
;
Wu, Guozhen
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浏览/下载:2/0
Hydrogen bonded structure of water and aqueous solutions of sodium halides: a Raman spectroscopic study
期刊论文
2010, 2010
Ruihua Li
;
Zhanpeng Jiang
;
Fengen Chen
;
Hongwei Yang
;
Yuntao Guan
收藏
  |  
浏览/下载:3/0
Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory
期刊论文
journal of chemical physics, 2010
Li, Zhendong
;
Liu, Wenjian
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  |  
浏览/下载:4/0
  |  
提交时间:2015/11/12
configuration interactions
density functional theory
excited states
mathematical operators
RPA calculations
tensors
COUPLED-CLUSTER METHOD
EXCITED-STATES
CONFIGURATION-INTERACTION
EXCITATION-ENERGIES
SIZE-CONSISTENT
BOND-BREAKING
IONIZATION-POTENTIALS
PERTURBATION-THEORY
LINEAR-RESPONSE
ORBITAL THEORY
Theoretical study on the structures and dissociation processes of hexatomic sulphur
期刊论文
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2009, 卷号: 906, 期号: 40546, 页码: 5
Tian, CJ
;
Wang, ZG(王志刚)
;
Pan, SF
;
Zhao, WY
;
Guo, QQ
;
Jin, MX
收藏
  |  
浏览/下载:26/0
  |  
提交时间:2012/04/11
Rule of bond breaking in unimolecular reaction
S(6)
Dissociation channel
B3PW91
Theoretical probe on the structure and properties of CnN2n (n=2-5) clusters
期刊论文
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2005, 卷号: 756, 页码: 205-213
作者:
Hu, LD
;
Su, KH
;
Yue, H
;
Wang, X
;
Deng, JL
收藏
  |  
浏览/下载:14/0
  |  
提交时间:2018/05/31
CnN2n (n=
density functional theory
time dependent B3PW91
G3MP2
geometry and frequency
excited states
enthalpy of formation
ionization potential
electron affinity
combustion enthalpy
bond breaking energy
2-5) clusters
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