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Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 卷号: 124, 期号: 27, 页码: 5563-5569
作者:
Liu, Zeyu
;
Tian, Ziqi
;
Lu, Tian
;
Hua, Shugui
收藏
  |  
浏览/下载:7/0
  |  
提交时间:2020/12/16
DENSITY-FUNCTIONAL THEORY
ZETA VALENCE QUALITY
GAUSSIAN-BASIS SETS
1ST HYPERPOLARIZABILITY
EXCITATION-ENERGIES
OPTICAL PROPERTIES
APPROXIMATION
ABSORPTION
PARAMETERS
CRYSTAL
The NUBASE2016 evaluation of nuclear properties
期刊论文
CHINESE PHYSICS C, 2017, 卷号: 41, 期号: 3, 页码: 138
作者:
Audi, G.
;
Wang, Meng
;
Huang, W. J.
;
Naimi, S.
;
Kondev, F. G.
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  |  
浏览/下载:23/0
  |  
提交时间:2018/04/13
NUBASE2016 evaluation
nuclear properties
Atomic Mass Evaluation (AME)
excitation energies of isomers
Evaluated Nuclear Structure Data File (ENSDF)
Systematics of capture and fusion dynamics in heavy-ion collisions
期刊论文
ATOMIC DATA AND NUCLEAR DATA TABLES, 2017, 卷号: 114, 页码: 281-370
作者:
Wang, B
;
Wen, K
;
Zhao, WJ
;
Zhao, EG
;
Zhou, SG
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  |  
浏览/下载:111/0
  |  
提交时间:2018/12/26
NEAR-BARRIER ENERGIES
QUANTUM MOLECULAR-DYNAMICS
WEAKLY-BOUND NUCLEI
SUBBARRIER FUSION
CROSS-SECTIONS
COULOMB BARRIER
EXCITATION-FUNCTIONS
COMPOUND NUCLEUS
ENTRANCE CHANNEL
QUASI-FISSION
Critical Assessment of TD-DFT for Excited States of Open-Shell Systems: I. Doublet-Doublet Transitions
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Li, Zhendong
;
Liu, Wenjian
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  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
DENSITY-FUNCTIONAL THEORY
COUPLED-CLUSTER METHOD
MULTIREFERENCE PERTURBATION-THEORY
MOLECULAR-EXCITATION ENERGIES
LINEAR-RESPONSE THEORY
WAVE-FUNCTION
PEPTIDE RADICALS
PROGRAM PACKAGE
ORBITAL THEORY
SPIN-DENSITY
Big picture of relativistic molecular quantum mechanics
期刊论文
NATIONAL SCIENCE REVIEW, 2016
Liu, Wenjian
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  |  
浏览/下载:4/0
  |  
提交时间:2017/12/04
relativistic quantum mechanics
quantum electrodynamics
relativistic Hamiltonian
electron correlation
magnetic property
DENSITY-FUNCTIONAL THEORY
COMPLEX-COORDINATE ROTATION
ORDER REGULAR APPROXIMATION
EXCITATION-ENERGIES
NMR PARAMETERS
HYLLERAAS-CI
ELECTRON
SYSTEMS
HAMILTONIANS
CHEMISTRY
Critical Assessment of Time-Dependent Density Functional Theory for Excited States of Open-Shell Systems: II. Doublet-Quartet Transitions
期刊论文
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2016
Li, Zhendong
;
Liu, Wenjian
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浏览/下载:6/0
  |  
提交时间:2017/12/04
EXCHANGE-CORRELATION POTENTIALS
EXCITATION-ENERGIES
CONFIGURATION-INTERACTION
MOLECULAR CALCULATIONS
PROGRAM PACKAGE
SIZE-CONSISTENT
MODEL
APPROXIMATION
SPECTRA
RADICALS
Probing the Electronic Structure and Chemical Bonding of Mono-Uranium Oxides with Different Oxidation States: UOx- and UOx (x=3-5)
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY A, 2016, 卷号: 120, 期号: 7, 页码: 1084—1096
作者:
Su, J
;
Li, WL
;
Lopez, GV
;
Jian, T
;
Cao, GJ
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  |  
浏览/下载:45/0
  |  
提交时间:2016/09/12
RELATIVISTIC QUANTUM-CHEMISTRY
KOHN-SHAM ORBITALS
INFRARED-SPECTRA
BASIS-SETS
GAS-PHASE
VALENCE INDEXES
WAVE-FUNCTIONS
PHOTOELECTRON-SPECTROSCOPY
EXCITATION-ENERGIES
SPIN-ORBIT
A Comprehensive Theoretical Investigation of the Molecular Properties of Methyl Bromide (CH3Br)
期刊论文
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 2015, 卷号: 70, 期号: 12, 页码: 1025-1030
Yu, Ang-Yang
;
Efil, Kursat
;
Yang, Rui
;
Hu, Qing-Miao
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  |  
浏览/下载:14/0
  |  
提交时间:2016/04/21
Excitation Energies
Ground State and Triplet State
Methyl Bromide (CH3Br)
Solvent Effects
Stay bolt assembly tightness identification method for dismountable disk-and-drum rotor of aero-engine
期刊论文
Hangkong Dongli Xuebao/Journal of Aerospace Power, 2015, 卷号: 30, 期号: [db:dc_citation_issue], 页码: 1967-1974
作者:
Zhang, Xiao-Li
;
Wang, Bao-Jian
;
Chen, Xue-Feng
;
Cheng, Li
;
Chen, Wei
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  |  
浏览/下载:10/0
  |  
提交时间:2019/12/02
Aero-engine
Drum rotors
Identification method
Lifting wavelet
Major factors
Relative energies
Vibration
Vibration excitation
Role of Planar Conformations in Aggregation Induced Spectral Shifts of Supermolecular Oligofluorenols in Solutions and Films: A Combined Experimental and MD/TD-DFT Study
期刊论文
JOURNAL OF PHYSICAL CHEMISTRY B, 2015
Yuan, Xiangai
;
Zhang, Wanwan
;
Xie, Ling-Hai
;
Ma, Jing
;
Huang, Wei
;
Liu, Wenjian
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2017/12/03
MOLECULAR-DYNAMICS SIMULATIONS
BETA-PHASE FORMATION
CONJUGATED POLYMER POLY(9,9-DIOCTYLFLUORENE)
LIGHT-EMITTING MATERIALS
AB-INITIO CALCULATIONS
GROUND-STATE ENERGIES
POLYFLUORENE DERIVATIVES
FRAGMENTATION APPROACH
EXCITATION-ENERGIES
ELECTRONIC-STRUCTURES
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