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Browsing by Subject ab initio calculations
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Showing results 1 to 14 of 14
Title
Author(s)
Issue Date
Ab Initio Density Functional vs Hartree Fock Predictions for the Structure of [18]Annulene: Evidence for Bond Localization and Diminished Ring Currents in Bicycloannelated [18]Annulenes
Journal:
Angewandte Chemie (International Edition in English)
Baldridge, Kim K.
Siegel, Jay S.
1997
Ab initio investigation of the structure, stability, and atmospheric distribution of molecular clusters containing H2O, CO2, and N2O
Journal:
Journal of Geophysical Research
Lemke, KH
Seward, TM
2008
Aurophilic attraction and luminescence of binuclear gold(I) complexes with bridging phosphine ligands: Ab initio study
Journal:
Chemistry - A European Journal
Zhang, HX
Che, CM
2001
Electrically Tunable In-Plane Anisotropic Magnetoresistance in Topological Insulator BiSbTeSe2 Nanodevices
Journal:
Nano Letters
Sulaev, A
Zeng, MG
Shen, S
Cho, SK
Zhu, WG
Feng, YP
Eremeev, SV
Kawazoe, Y
Shen, L
Wang, L
2015
Electron transport through Al–ZnO–Al: an ab initio calculation
Journal:
Journal of Applied Physics
Yang, ZJ
Wan, LH
Yu, Y
Wei, Y
Wang, J
2010
Electronic structures and spectroscopic properties of [Pt(CNMe)2(CN)2]n (n = 1-4): A theoretical exploration of promising phosphorescent materials
Journal:
European Journal of Inorganic Chemistry
Zhou, X
Zhang, HX
Pan, QJ
Li, MX
Wang, Y
Che, CM
2007
Energy Resonance Crossing Controls the Photoluminescence of Europium Antenna Probes
Journal:
Angewandte Chemie - International Edition
Zhang, Qiangqiang
Wu, Liangliang
Cao, Xiaoyan
Chen, Xuebo
Fang, Weihai
Dolg, Michael
2017
First-principles investigation of negative thermal expansion in II-VI semiconductors
Journal:
Materials Chemistry and Physics
Wang, Lei
Yuan, Peng Fei
Wang, Fei
Sun, Qiang
Guo, Zheng Xiao
Liang, Er Jun
Jia, Yu
2014
The quest for PdII-PdII interactions: Structural and spectroscopic studies and ab initio calculations on dinuclear [Pd2(CN)4(μ-diphosphane)2] complexes
Journal:
Chemistry - A European Journal
Xia, BH
Che, CM
Zhou, ZY
2003
Significant suppression of phonon transport in polar semiconductors owing to electron-phonon-induced dipole coupling: An effect of breaking centrosymmetry
Journal:
Materials Today Physics
Liu, Te Huan
Zhou, Jiawei
Xu, Qian
Qian, Xin
Song, Bai
Yang, Ronggui
2022
Structural, energetic and thermodynamic analyses of Ca(BH<inf>4</inf>)<inf>2</inf>·2NH<inf>3</inf> from first principles calculations
Journal:
Journal of Solid State Chemistry
Yuan, Peng Fei
Wang, Fei
Sun, Qiang
Jia, Yu
Guo, Zheng Xiao
2012
Triple-period partial misfit dislocations at the InN/GaN (0001) interface: A new dislocation core structure for III-N materials
Journal:
Surface Science
Zhang, LX
McMahon, WE
Liu, Y
Cai, Y
Xie, MH
Wang, N
Zhang, SB
2012
Visible-Light Photocatalysis of C(sp<sup>3</sup>)-H Fluorination by the Uranyl Ion: Mechanistic Insights
Journal:
Angewandte Chemie - International Edition
Wu, Liangliang
Cao, Xiaoyan
Chen, Xuebo
Fang, Weihai
Dolg, Michael
2018
Water-catalyzed dehalogenation reactions of the isomer of CBr4 and its reaction products and a comparison to analogous reactions of the isomers of di- and trihalomethanes
Journal:
Chemistry - A European Journal
Zhao, C
Lin, X
Kwok, WM
Guan, X
Du, Y
Wang, D
Hung, KF
Phillips, DL
2005