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科研机构
厦门大学 [43]
内容类型
期刊论文 [42]
学位论文 [1]
发表日期
2014 [3]
2013 [6]
2012 [2]
2011 [6]
2009 [2]
2008 [2]
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专题:厦门大学
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On the Nature of Blueshifting Hydrogen Bonds
期刊论文
http://dx.doi.org/10.1002/chem.201402189, 2014
Mo, Yirong
;
Wang, Changwei
;
Guan, Liangyu
;
Braida, Benoit
;
Hiberty, Philippe C.
;
Wu, Wei
;
莫亦荣
;
吴玮
收藏
  |  
浏览/下载:121/0
  |  
提交时间:2015/07/22
CENTER-DOT-O
ENERGY DECOMPOSITION ANALYSIS
LOCALIZED MOLECULAR-ORBITALS
GROUP-FUNCTION APPROXIMATION
DENSITY-FUNCTIONAL THEORY
UNUSUAL INTENSITY CHANGES
INTERMOLECULAR INTERACTIONS
VIBRATIONAL SPECTROSCOPY
CHARGE-TRANSFER
POLYATOMIC SYSTEMS
Charge-Shift Bonding Emerges as a Distinct Electron-Pair Bonding Family from Both Valence Bond and Molecular Orbital Theories
期刊论文
http://dx.doi.org/10.1021/ct500367s, 2014
Zhang, Huaiyu
;
Danovich, David
;
Wu, Wei
;
Braida, Benoit
;
Hiberty, Philippe C.
;
Shaik, Sason
;
吴玮
收藏
  |  
浏览/下载:4/0
  |  
提交时间:2015/07/22
CONSISTENT-FIELD METHOD
CONFIGURATION-INTERACTION
DYNAMIC CORRELATION
LOCALIZATION
DISSOCIATION
ENERGIES
COMPACT
F2
Temperature-dependent mechanical properties of alpha-/beta-Nb5Si3 phases from first-principles calculations
期刊论文
http://dx.doi.org/10.1016/j.intermet.2013.10.027, 2014
Xu, Weiwei
;
Han, Jiajia
;
Wang, Cuiping
;
Zhou, Yi
;
Wang, Yi
;
Kang, Yongwang
;
Wen, Bin
;
Liu, Xingjun
;
Liu, Zi-Kui
;
王翠萍
;
刘兴军
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/07/22
IN-SITU COMPOSITES
FUNCTIONAL PERTURBATION-THEORY
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
OXIDATION BEHAVIOR
ELASTIC-CONSTANTS
THERMAL-EXPANSION
POWDER COMPACTS
SYSTEM
MICROSTRUCTURE
高效金属双卟啉染料的计算设计及其敏化TiO_2半导体复合体系的理论研究
期刊论文
2013
朱纯
;
曹泽星
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2016/05/17
染料敏化太阳能电池
金属双卟啉染料
电子注入机理
密度泛函理论计算
dye-sensitized solar cells(DSCs)
unique metal di-porphyrin dyes
electron injection mechanism
density functional calculations
Unique Metal Dicorrole Dyes with Excellent Photoelectronic Properties for Solar Cells: Insight from Density Functional Calculations
期刊论文
http://dx.doi.org/10.1021/jp403793f, 2013
Zhu, Chun
;
Liang, Jinxia
;
Cao, Zexing
;
曹泽星
收藏
  |  
浏览/下载:6/0
  |  
提交时间:2015/07/22
AUGMENTED-WAVE METHOD
ELECTRON INJECTION
TIO2 FILMS
LOW-COST
EFFICIENCY
SENSITIZER
MOLECULES
DESIGN
FEMTOSECOND
CAM-B3LYP
Electronic and optical properties of the triphenylamine-based organic dye sensitized TiO2 semiconductor: insight from first principles calculations
期刊论文
http://dx.doi.org/10.1039/c3cp51019k, 2013
Liang, Jinxia
;
Zhu, Chun
;
Cao, Zexing
;
曹泽星
收藏
  |  
浏览/下载:5/0
  |  
提交时间:2015/07/22
DENSITY-FUNCTIONAL THERMOCHEMISTRY
GENERALIZED GRADIENT APPROXIMATION
MOLECULAR-ORBITAL METHODS
AUGMENTED-WAVE METHOD
SOLAR-CELLS
RUTHENIUM SENSITIZERS
CHARGE-TRANSFER
COUMARIN DYES
EFFICIENCY
ANATASE
Structural and Electronic Properties of Superlattice Composed of Graphene and Monolayer MoS2
期刊论文
http://dx.doi.org/10.1021/jp404080z, 2013
Li, X. D.
;
Yu, S.
;
Wu, S. Q.
;
Wen, Y. H.
;
Zhou, S.
;
Zhu, Z. Z.
;
朱梓忠
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/07/22
TOTAL-ENERGY CALCULATIONS
LITHIUM ION BATTERIES
WAVE BASIS-SET
BAND-GAP
ELECTROCHEMICAL PERFORMANCES
MAGNETIC-PROPERTIES
BILAYER GRAPHENE
STATE
Unique Metal Di-Porphyrin Dyes with Excellent Photoelectronic Properties for Solar Cells: Insight from Density Functional Calculations
期刊论文
http://dx.doi.org/10.6023/A13080914, 2013
Zhu Chun
;
Cao Zexing
;
朱春辉
;
曹泽星
收藏
  |  
浏览/下载:2/0
  |  
提交时间:2015/07/22
PHOTOINDUCED ELECTRON-TRANSFER
AUGMENTED-WAVE METHOD
SENSITIZED TIO2
ORGANIC-DYES
TRIPHENYLAMINE DYES
QUANTUM DYNAMICS
NANOTUBE ARRAYS
TITANIUM-OXIDE
LOW-COST
EFFICIENCY
First-principles investigation of electronic, mechanical and thermodynamic properties of L1(2) ordered Co-3(M, W) (M = Al, Ge, Ga) phases
期刊论文
http://dx.doi.org/10.1016/j.actamat.2013.05.032, 2013
Xu, W. W.
;
Han, J. J.
;
Wang, Y.
;
Wang, C. P.
;
Liu, X. J.
;
Liu, Z. -K.
;
王翠萍
;
刘兴军
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2015/07/22
FUNCTIONAL PERTURBATION-THEORY
TOTAL-ENERGY CALCULATIONS
HIGH-TEMPERATURE ALLOYS
WAVE BASIS-SET
ELASTIC-CONSTANTS
SINGLE-CRYSTAL
BASE ALLOYS
NI3AL
DEFORMATION
DEPENDENCE
Strength and bonding nature of superhard Z-carbon from first-principle study
期刊论文
2012
Qin, Jiaqian
;
Hou, Zhufeng
;
候柱锋
;
Zhang, Xinyu
收藏
  |  
浏览/下载:3/0
  |  
提交时间:2013/03/25
X-RAY-DIFFRACTION
AUGMENTED-WAVE METHOD
HIGH-PRESSURE
HEXAGONAL DIAMOND
TRANSPARENT PHASE
ROOM-TEMPERATURE
GRAPHITE
TRANSFORMATION
COMPRESSION
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