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Raman Spectroscopic and Theoretical Study of Scandium Fluoride and Oxyfluoride Anions in Molten FLiNaK
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2020, 卷号: 124, 期号: 30, 页码: 6671-6678
作者:
Wang, CY
;
Chen, XT
;
Wei, R
;
Gong, Y
收藏
  |  
浏览/下载:27/0
  |  
提交时间:2021/09/06
DENSITY-FUNCTIONAL THEORY
HIGH-TEMPERATURE NMR
BIS(TRIFLUOROMETHANESULFONYL) IMIDE ANION
IONIC LIQUID
VIBRATIONAL-SPECTRA
RARE-EARTH
MOLECULAR-DYNAMICS
LOCAL-STRUCTURE
BINARY MELTS
BASIS-SET
ON AN EIGENVECTOR-DEPENDENT NONLINEAR EIGENVALUE PROBLEM
期刊论文
SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS, 2018, 卷号: 39, 期号: 3, 页码: 1360-1382
作者:
Cai, Yunfeng
;
Zhang, Lei-Hong
;
Bai, Zhaojun
;
Li, Ren-Cang
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2019/08/22
nonlinear eigenvalue problem
self-consistent field iteration
convergence analysis
Evaluating Electronic Couplings for Excited State Charge Transfer Based on Maximum Occupation Method Delta SCF Quasi-Adiabatic States
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2017, 卷号: 13, 期号: 2, 页码: 843-851
作者:
Liu, Junzi
;
Zhang, Yong
;
Bao, Peng
;
Yi, Yuanping
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  |  
浏览/下载:14/0
  |  
提交时间:2018/01/12
Unified calculations of optical and EPR data for Cu3+ ion in Al2O3 crystal
期刊论文
Journal of Magnetism and Magnetic Materials, 2015, 卷号: 377, 页码: 190-192
W. L. Feng
;
W. C. Zheng
;
J. Y. Xue
;
F. Zhao
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  |  
浏览/下载:15/0
  |  
提交时间:2015/01/14
Electron paramagnetic resonance
Optical spectra
Crystal and
ligand-field theory
Defect structure
Cu3+
Al2O3
spin-hamiltonian parameters
atomic screening constants
temperature-dependence
scf functions
ruby
ti-al2o3
centers
spectra
fields
laser
On a self-consistent-field-like iteration for maximizing the sum of the Rayleigh quotients
期刊论文
JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS, 2014, 卷号: 257, 页码: 14-28
作者:
Zhang, Lei-Hong
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  |  
浏览/下载:4/0
  |  
提交时间:2019/08/22
Rayleigh quotient
The nonlinear eigenvalue problem
The self-consistent-field iteration
Trust region
Calculations with the two-mechanism model for the spin-Hamiltonian parameters of Mo5+ ions in phosphate glasses
期刊论文
Journal of Non-Crystalline Solids, 2014, 卷号: 385, 页码: 160-162
W. L. Feng
;
J. Y. Xue
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  |  
浏览/下载:20/0
  |  
提交时间:2014/04/18
Electron paramagnetic resonance
Crystal- and ligand-field theory
Charge-transfer mechanism
Mo5+
Phosphate glass
electron-paramagnetic-resonance
atomic screening constants
temperature-dependence
molybdenum ions
scf functions
crystals
tungsten
transport
centers
system
Theoretical calculations of spin-Hamiltonian parameters for the square planar Pd+ clusters in the -irradiated A(2)PdCl(4) (A=K, NH4) crystals
期刊论文
Philosophical Magazine, 2013, 卷号: 93, 期号: 27, 页码: 3690-3694
W. L. Feng
;
W. C. Zheng
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  |  
浏览/下载:18/0
  |  
提交时间:2013/12/24
electron paramagnetic resonance
spin-Hamiltonian parameters
crystal-
and ligand-field theory
Pd+
A(2)PdCl(4) (A=K
NH4)
atomic screening constants
scf functions
k2pdcl4
spectrum
centers
complexes
resonance
sites
model
field
Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory II An efficient algorithm for matrix elements and analytical energy gradients in VBSCF method
期刊论文
http://dx.doi.org/10.1063/1.4801632, 2013
Chen, Zhenhua
;
Chen, Xun
;
Wu, Wei
;
吴玮
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/07/22
DIELS-ALDER REACTION
CONFIGURATION-INTERACTION METHOD
STEPWISE MECHANISMS
GRAPHICAL REPRESENTATION
THERMAL-DECOMPOSITION
FORBIDDEN REACTIONS
CHEMICAL-REACTIONS
TRANSITION-STATES
WAVE-FUNCTIONS
VB-SCF
Spectral character of intermediate state in solid-state photoarrangement of alpha-santonin
期刊论文
2012
Chen, Xing
;
Tian, Guangjun
;
Rinkevicius, Zilvinas
;
Vahtras, Olav
;
Cao, Zexing
;
曹泽星
;
Agren, Hans
;
Luo, Yi
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2013/01/21
Vibronically resolved spectra
Simulation
alpha-Santonin
Spectral assignment
VBEFP: A Valence Bond Approach That Incorporates Effective Fragment Potential Method
期刊论文
http://dx.doi.org/10.1021/jp211314j, 2012
Ying, F. M.
;
Chang, X.
;
Su, P. F.
;
Wu, W.
;
吴玮
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2013/12/12
POLARIZABLE CONTINUUM MODEL
DENSITY-FUNCTIONAL THEORY
AB-INITIO VB/MM
WATER CLUSTERS
ANISOTROPIC DIELECTRICS
CHEMICAL-REACTIONS
SOLVATION MODELS
SCF CALCULATIONS
IONIC-SOLUTIONS
HYDRATED IONS
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