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科研机构
北京大学 [7]
厦门大学 [6]
大连理工大学 [1]
化学研究所 [1]
新疆理化技术研究所 [1]
武汉物理与数学研究所 [1]
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期刊论文 [19]
其他 [1]
发表日期
2013 [20]
学科主题
Chemistry [1]
物理化学 [1]
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Charge transfer in collisions of Be3+ ions with H atoms
期刊论文
PHYSICAL REVIEW A, 2013, 卷号: 87
作者:
Liu, C. H.
;
Wang, J. G.
收藏
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浏览/下载:8/0
  |  
提交时间:2018/07/05
Vibrational spectra and trace determination of p-difluorobenzene and ethylbenzene
期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2013, 卷号: 107, 页码: 1-7
作者:
Wang, Jian
;
Zhu, Rongshu
;
Qin, Chen
;
Wang, Yanmei
;
Zhang, Song
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  |  
浏览/下载:15/0
  |  
提交时间:2015/06/23
Vibrational spectra
Ab initio calculations
Trace determination
synthesis, crystal structure and optical properties of a new lithium dilead pentaborate, lipb2b5o10
期刊论文
JOURNAL OF MOLECULAR STRUCTURE, 2013, 卷号: 1040, 期号: 5, 页码: 180-183
作者:
Zhou Lin
;
Pan Shilie
;
Su Xin
;
Yu Hongwei
;
Yang Zhihua
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  |  
浏览/下载:48/0
  |  
提交时间:2013/11/07
LiPb2B5O10
Borate
Synthesis
Crystal structure
The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions
期刊论文
physical chemistry chemical physics, 2013
Maza, Julio R.
;
Jenkins, Samantha
;
Kirk, Steven R.
;
Anderson, James S. M.
;
Ayers, Paul W.
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  |  
浏览/下载:6/0
  |  
提交时间:2015/11/11
CORRELATED MOLECULAR CALCULATIONS
DENSITY-FUNCTIONAL THEORY
GAUSSIAN-BASIS SETS
AB-INITIO METHODS
ANO BASIS-SETS
QUANTUM TOPOLOGY
CHARGE-DISTRIBUTIONS
ELECTRONIC-STRUCTURE
ENERGY DENSITY
WAVE-FUNCTIONS
Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)(2)] in Its Low-spin and High-spin State by DFT/TD-DFT/BS-DFT Calculations
期刊论文
结构化学, 2013
Qu Yu-Hui
;
Li Le-Min
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  |  
浏览/下载:3/0
  |  
提交时间:2015/11/13
spin crossover
DFT
vibrations and IR spectra
excited states and UV/vis absorption spectra
coupling constant values (J)
DENSITY-FUNCTIONAL THEORY
AB-INITIO
MAGNETIC INTERACTION
EXACT EXCHANGE
ENERGY
LIGHT
SUPERCONDUCTIVITY
APPROXIMATION
AROMATICITY
SPINTRONICS
Investigation of the Spin Crossover Complex [Fe(bapbpy)(NCS)_2 ] in Its Low-spin and Highspin State by DFT/TD-DFT/BS-DFT Calculations
期刊论文
结构化学, 2013
曲玉辉
;
黎乐民
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2017/12/03
spin crossover
DFT
vibrations and IR spectra
excited states and UV/vis absorption spectra
coupling constant values(J)
DENSITY-FUNCTIONAL THEORY
AB-INITIO
MAGNETIC INTERACTION
EXACT EXCHANGE
ENERGY
LIGHT
SUPERCONDUCTIVITY
APPROXIMATION
AROMATICITY
SPINTRONICS
Hybrid preconditioning for iterative diagonalization of ill-conditioned generalized eigenvalue problems in electronic structure calculations
其他
2013-01-01
Cai, Yunfeng
;
Bai, Zhaojun
;
Pask, John E.
;
Sukumar, N.
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  |  
浏览/下载:3/0
  |  
提交时间:2015/11/10
Hybrid preconditioning
Iterative diagonalization
Ill conditioned GHEP
Steepest descent method
Electronic structure calculation
FINITE-ELEMENT-METHOD
DIFFERENCE-PSEUDOPOTENTIAL METHOD
DENSITY-FUNCTIONAL THEORY
INDEFINITE SYSTEMS
LINEAR-EQUATIONS
BASIS-SET
ACCELERATION
MATRICES
Understanding the Magnetic Anisotropy in a Family of N-2(3-) Radical-Bridged Lanthanide Complexes: Density Functional Theory and ab Initio Calculations
期刊论文
journal of physical chemistry a, 2013
Zhang, Yi-Quan
;
Luo, Cheng-Lin
;
Wang, Bing-Wu
;
Gao, Song
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  |  
浏览/下载:3/0
  |  
提交时间:2015/11/10
SINGLE-MOLECULE MAGNET
EXCHANGE COUPLING-CONSTANTS
GAUSSIAN-BASIS SETS
ATOMS LI
BEHAVIOR
BARRIER
SYSTEMS
KR
Reaction of Stabilized Criegee Intermediates from Ozonolysis of Limonene with Water: Ab Initio and DFT Study
期刊论文
international journal of molecular sciences, 2013
Jiang, Lei
;
Lan, Ru
;
Xu, Yi-Sheng
;
Zhang, Wen-Jie
;
Yang, Wen
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  |  
浏览/下载:5/0
  |  
提交时间:2015/11/13
volatile organic chemicals (VOCs)
ozone
ab initio methods
ozonolysis reaction mechanisms
limonene
GAS-PHASE OZONOLYSIS
SUBSTITUTED CARBONYL OXIDES
ORGANIC AEROSOL FORMATION
OZONE-ALKENE REACTIONS
OH RADICALS
HYDROXYMETHYL HYDROPEROXIDE
FORMIC-ACID
KINETIC MECHANISM
HYDROGEN-PEROXIDE
HUMID CONDITIONS
Theoretical investigation on helium incorporation in Ti3AlC2
期刊论文
nuclear instruments methods in physics research section b beam interactions with materials and atoms, 2013
Xiao, Jingren
;
Wang, Chenxu
;
Yang, Tengfei
;
Kong, Shuyan
;
Xue, Jianming
;
Wang, Yugang
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  |  
浏览/下载:3/0
  |  
提交时间:2015/11/10
First-principle calculations
Ti3AlC2 lattice
Formation energy
AUGMENTED-WAVE METHOD
AB-INITIO
MICROSTRUCTURAL EVOLUTION
HEAVY-IONS
IRRADIATION
TEMPERATURE
MIGRATION
TITANIUM
METALS
PHASES
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