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科研机构
北京大学 [16]
内容类型
期刊论文 [13]
其他 [2]
会议论文 [1]
发表日期
2016 [1]
2015 [2]
2013 [1]
2012 [1]
2004 [2]
2003 [2]
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专题:北京大学
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Resonancelike enhancement in high-order above-threshold ionization of polyatomic molecules
期刊论文
PHYSICAL REVIEW A, 2016
Wang, C.
;
Okunishi, M.
;
Hao, X.
;
Ito, Y.
;
Chen, J.
;
Yang, Y.
;
Lucchese, R.
;
Zhang, M.
;
Yan, B.
;
Li, W. D.
;
Ding, D.
;
Ueda, K.
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
DIFFRACTION
ORBITALS
DYNAMICS
SPECTRA
Solvent Effects on the Optical Spectra and Excited-State Decay of Triphenylamine-thiadiazole with Hybridized Local Excitation and Intramolecular Charge Transfer
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2015
Fan, Di
;
Yi, Yuanping
;
Li, Zhendong
;
Liu, Wenjian
;
Peng, Qian
;
Shuai, Zhigang
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2017/12/03
LIGHT-EMITTING-DIODES
DELAYED FLUORESCENCE
POLYATOMIC-MOLECULES
TD-DFT
FORMALISM
COMPLEX
DYES
Multicenter effect in high-order above-threshold ionization of polyatomic molecules
会议论文
Wang, C.
;
Hao, X.
;
Okunishi, M.
;
Chen, J.
;
Yang, Y.
;
Zhang, M.
;
Yan, B.
;
Ding, D.
;
Ueda, K.
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
Body-fixed relativistic molecular Hamiltonian and its application to nuclear spin-rotation tensor
期刊论文
journal of chemical physics, 2013
Xiao, Yunlong
;
Liu, Wenjian
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2015/11/11
NONLINEAR SEMIRIGID MOLECULES
HYPERFINE INTERACTIONS
POLYATOMIC-MOLECULES
MAGNETIC-PROPERTIES
QUANTUM-CHEMISTRY
PARAMETERS
DFT study of cobalt porphyrin complex for living radical polymerization of olefins
期刊论文
computational and theoretical chemistry, 2012
Dong, Huilong
;
Hou, Tingjun
;
Zhao, Yaguang
;
Fu, Xuefeng
;
Li, Youyong
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/12
Cobalt complexes
Living radical polymerization
Bond dissociation energy
Transition state
DFT
POLYATOMIC-MOLECULES
ORGANIC RADICALS
CHAIN TRANSFER
VINYL-ACETATE
ACRYLATES
DENSITY
WATER
ACID
Relativistic density functional computational methods with high accuracy
期刊论文
物理化学学报, 2004
Wang, F
;
Li, LM
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/11/12
density functional theory
calculations with high accuracy
relativistic effects
heavy elements
ORDER REGULAR APPROXIMATION
CONFIGURATION-INTERACTION CALCULATIONS
EXCHANGE-CORRELATION FUNCTIONALS
SPECTROSCOPIC CONSTANTS
ELECTRONIC-STRUCTURE
AB-INITIO
ALL-ELECTRON
NONRELATIVISTIC METHODS
PROJECTION OPERATORS
POLYATOMIC-MOLECULES
Time-dependent four-component relativistic density functional theory for excitation energies
期刊论文
journal of chemical physics, 2004
Gao, J
;
Liu, WJ
;
Song, B
;
Liu, CB
收藏
  |  
浏览/下载:1/0
  |  
提交时间:2015/11/10
INHOMOGENEOUS ELECTRON-GAS
LINEAR-RESPONSE THEORY
LOCAL-DENSITY
DYNAMIC POLARIZABILITIES
ADIABATIC APPROXIMATION
POLYATOMIC-MOLECULES
OPTICAL-RESPONSE
PROGRAM PACKAGE
EXCITED-STATES
ALL-ELECTRON
An approach to reduce the computational effort in accurate DFT calculations
期刊论文
化学物理学杂志, 2003
Hong, GY
;
Hu, XQ
;
Wang, F
;
Li, LM
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/12
ELECTRONIC-STRUCTURE CALCULATIONS
DENSITY-MATRIX SEARCH
POLYATOMIC-MOLECULES
DYNAMICS
The Beijing Density Functional (BDF) program package: Methodologies and applications
期刊论文
journal of theoretical computational chemistry, 2003
Liu, WJ
;
Wang, F
;
Li, LM
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/13
relativistic effects
DFT
spin polarization
DKS
SEAX
ZORA
BDF
DIRECT PERTURBATION-THEORY
RELATIVISTIC ELECTRON-GAS
ORDER REGULAR APPROXIMATION
HEAVY DIATOMIC-MOLECULES
HARTREE-FOCK
AB-INITIO
SPECTROSCOPIC CONSTANTS
POLYATOMIC-MOLECULES
ITERATIVE SUBSPACE
DIRECT INVERSION
A comparison of scalar-relativistic ZORA and DKH density functional schemes: monohydrides, monooxides and monofluorides of La, Lu, Ac and Lr
期刊论文
化学物理学快报, 2001
Hong, GY
;
Dolg, M
;
Li, LM
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/11
ELECTRONIC-STRUCTURE CALCULATIONS
ORDER REGULAR APPROXIMATION
POLYATOMIC-MOLECULES
PROJECTION OPERATORS
LINEAR COMBINATION
LANTHANIDE
ENERGY
HAMILTONIANS
SPECTROSCOPY
FORMALISM
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