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科研机构
北京大学 [17]
内容类型
期刊论文 [15]
其他 [2]
发表日期
2013 [17]
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共17条,第1-10条
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发表日期:2013
专题:北京大学
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Pressure-induced phase transitions of multiferroic BiFeO3
期刊论文
中国物理c 英文版, 2013
Zhang Xiao-Li
;
Wu Ye
;
Zhang Qian
;
Dong Jun-Cai
;
Wu Xiang
;
Liu Jing
;
Wu Zi-Yu
;
Chen Dong-Liang
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/16
BiFeO3
in-situ XRD
phase transitions
BISMUTH FERRITE
CRYSTAL
TEMPERATURE
DIFFRACTION
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.
收藏
  |  
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
Angular-Resolved Magnetometry Beyond Triclinic Crystals: Out-of-Equilibrium Studies of Cp*ErCOT Single-Molecule Magnet
期刊论文
chemistry a european journal, 2013
Boulon, Marie-Emmanuelle
;
Cucinotta, Giuseppe
;
Liu, Shan-Shan
;
Jiang, Shang-Da
;
Ungur, Liviu
;
Chibotaru, Liviu F.
;
Gao, Song
;
Sessoli, Roberta
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/11
ab initio calculations
anisotropy
lanthanides
magnetic properties
molecular design
LANTHANIDE COMPLEXES
GROUND-STATE
ION MAGNETS
SPIN
ANISOTROPY
RELAXATION
DESIGN
SYSTEM
MOMENT
SERIES
Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations
期刊论文
journal of the american chemical society, 2013
Li, Ren-Zhong
;
Liu, Cheng-Wen
;
Gao, Yi Qin
;
Jiang, Hong
;
Xu, Hong-Guang
;
Zheng, Wei-Jun
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/11/11
NAI(H2O)(N) PHOTODISSOCIATION DYNAMICS
CHLORIDE ION-PAIR
SODIUM-CHLORIDE
ALKALI-HALIDES
DISSOLVING MECHANISM
ELECTRON-AFFINITIES
INFRARED-SPECTRA
SEA-SALT
CLUSTERS
HYDRATION
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
收藏
  |  
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.
收藏
  |  
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
收藏
  |  
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
3d-4f Magnetic Interaction with Density Functional Theory Plus U Approach: Local Coulomb Correlation and Exchange Pathways
期刊论文
journal of physical chemistry a, 2013
Zhang, Yachao
;
Yang, Yang
;
Jiang, Hong
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/11/10
TRANSITION-METAL-COMPLEXES
TOTAL-ENERGY CALCULATIONS
SINGLE-MOLECULE-MAGNET
AB-INITIO CALCULATIONS
AUGMENTED-WAVE METHOD
COUPLING-CONSTANTS
ELECTRONIC-STRUCTURE
LDA+U METHOD
PBE0 MODEL
HUBBARD-U
Selected-control hydrothermal growths of alpha- and beta-PbO crystals and orientated pressure-induced phase transition
期刊论文
crystengcomm, 2013
Wang, Yonggang
;
Lin, Xiaohuan
;
Zhang, Hao
;
Wen, Ting
;
Huang, Fuqiang
;
Li, Guobao
;
Wang, Yingxia
;
Liao, Fuhui
;
Lin, Jianhua
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/11/10
POWDER-DIFFRACTION DATA
LEAD MONOXIDE
INCOMMENSURATE PHASE
ORTHORHOMBIC PBO
AB-INITIO
OXIDE
TRANSFORMATION
SNO
MASSICOT
NANORODS
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