Browsing by Subject Ab initio calculations

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Showing results 1 to 30 of 30
Issue DateTitleAuthor(s)
7-Sep-2007Ab initio calculations on low-lying electronic states of SbO₂‾ and Franck-Condon simulation of its photodetachment spectrumLee, Edmond P. F.; Dyke, John M.; Mok, Daniel K. W.; Chau, Foo-tim; Chow, Wan-ki
15-Aug-2004Ab initio calculations on low-lying electronic states of TeO₂ and Franck-Condon simulation of the(1)¹B ← X˜¹A₁ TeO₂ absorption spectrum including anharmonicityLee, Edmond P. F.; Mok, Daniel K. W.; Chau, Foo-tim; Dyke, John M.
8-Sep-2006Ab initio calculations on SCl₂ and low-lying cationic states of SCl₂⁺ : Franck-Condon simulation of the UV photoelectron spectrum of SCl₂Mok, Daniel K. W.; Chau, Foo-tim; Lee, Edmond P. F.; Dyke, John M.
8-Sep-2006Ab initio calculations on SF₂ and its low-lying cationic states : anharmonic Franck-Condon simulation of the uv photoelectron spectrum of SF₂Lee, Edmond P. F.; Mok, Daniel K. W.; Chau, Foo-tim; Dyke, John M.
14-Jul-2007Ab initio calculations on SnCl₂and Franck-Condon factor simulations of its ã-X˜ and B˜-X˜ absorption and single-vibronic-level emission spectraLee, Edmond P. F.; Dyke, John M.; Mok, Daniel K. W.; Chow, Wan-Ki; Chau, Foo-tim
7-Dec-2007Ab initio calculations on the X˜¹A' and ùA" states of HPO and Franck-Condon simulation of the single vibronic level emission spectra of HPO and DPOLee, Edmond P. F.; Mok, Daniel K. W.; Chau, Foo-tim; Dyke, John M.
21-Jun-2010Ab initio calculations on the X˜²B₁and òA₁states of AsH₂, and Franck--Condon simulation, including anharmonicity, of the Ã(0,0,0)-X˜ single vibronic level emission spectrum of AsH₂Lee, Edmond P. F.; Mok, Daniel K. W.; Chau, Foo-tim; Dyke, John M.
29-Mar-2010An ab initio investigation of boron nanotube in ringlike cluster formTian, Fu-Yang; Wang, Yuanxu; Lo, Veng-cheong; Sheng, Jiang
11-Aug-2006An ab initio study on the ground and low-lying doublet electronic states of SbO₂Lee, Edmond P. F.; Dyke, John M.; Chau, Foo-tim; Chow, Wan-Ki; Mok, Daniel K. W.
15-Apr-2010Anisotropy of the electrical transport properties in a Ni₂MnGa single crystal : experiment and theoryZeng, Min; Cai, Meng-Qiu; Or, Derek Siu-wing; Chan, Helen L. W.
22-Dec-2000The à ← X˜ (1+1)REMPI spectrum and high-level ab initio calculations of the complex between NO and N₂Lozeille, Jérôme; Daire, Sophia E.; Gamblin, S. D.; Wright, Timothy G.; Lee, Edmond P. F.
8-Aug-1997The effects of molecular association on mutual diffusion in acetoneChan, Tze-chung; Ma, N. L.; Chen, Nong
6-Feb-2012Electronic and magnetic properties of La₂NiMnO₆ and La₂CoMnO₆ with cationic orderingZhu, Min; Lin, Yong; Lo, Edward; Wang, Qiong; Zhao, Zhengjie; Xie, Wenhui
1-Oct-2010Exchange interaction function for spin-lattice coupling in bcc ironWang, Hai; Ma, Pui-wai; Woo, Chung-ho
15-Jun-2007First-principles study of the cubic perovskites BiMO₃ (M=Al, Ga, In, and Sc)Wang, Hai; Wang, Biao; Li, Qingkun; Zhu, Zhenye; Wang, Rui; Woo, Chung-ho
1-Sep-2009First-principles study on energetics of intrinsic point defects in LaAlO₃Luo, Xin; Wang, Biao; Zheng, Yue
15-Feb-2010First-principles study on the electronic and optical properties of Na₀.₅Bi₀.₅TiO₃lead-free piezoelectric crystalZeng, Min; Or, Derek Siu-wing; Chan, Helen L. W.
15-Jan-2004Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicityMok, Daniel K. W.; Lee, Edmond P. F.; Chau, Foo-tim; Dyke, John M.
14-Feb-2009Gold nanotube encapsulation enhanced magnetic properties of transition metal monoatomic chains : an ab initio studyZhu, Liyan; Wang, Jinlan; Ding, Feng
8-Oct-2005Heavier alkali-metal monosulfides (KS, RbS, CsS, and FrS) and their cationsLee, Edmond P. F.; Wright, Timothy G.
28-Jan-2006Interaction potentials and spectroscopy of Hg⁺·Rg and Cd⁺·Rg and transport coefficients for Hg⁺ and Cd⁺ in Rg (Rg=He―Rn)Qing, Enming; Viehland, Larry A.; Lee, Edmond P. F.; Wright, Timothy G.
8-Feb-2002The intermolecular potential energy surface of the He.NO⁺ cationic complexSoldán, Pavel; Lee, Edmond P. F.; Wright, Timothy G.
28-Aug-2006Mobility of O⁺ in He and interaction potential of HeO⁺Danailov, Danial M.; Brothers, Renee; Viehlanda, Larry A.; Johnsen, Rainer; Wright, Timothy G.; Lee, Edmond P. F.
1-Jul-2004Spectroscopy of K⁺〮Rg and transport coefficients of K⁺ in Rg (Rg=He ―Rn)Viehland, Larry A.; Lozeille, Jérôme; Soldán, Pavel; Lee, Edmond P. F.; Wright, Timothy G.
15-Aug-2003Spectroscopy of Na⁺.Rg and transport coefficients of Na⁺ in Rg(Rg=He ―Rn)Viehland, Larry A.; Lozeille, Jérôme; Soldán, Pavel; Lee, Edmond P. F.; Wright, Timothy G.
15-May-1998A study of the dissociation of CH₃CH₂SH⁺ by collisional activation : evidence of nonstatistical behaviorChen, Y.-J.; Stimson, S.; Fenn, P. T.; Ng, C. Y.; Li, Wai-kee; Ma, N. L.
14-Jul-2011Theoretical study of Cl ‾ RG (rare gas) complexes and transport of Cl‾ through RG (RG = He-Rn)Withers, Carolyn D.; Wright, Timothy G.; Viehland, Larry A.; Grossman, Leonid; Kirkpatrick, Charles C.; Lee, Edmond P. F.
15-Jan-2011Vanishing critical thickness in asymmetric ferroelectric tunnel junctions : first principle simulationsCai, Meng-Qiu; Zheng, Yue; Ma, Pui-wai; Woo, Chung-ho
8-Nov-2002What is the ground electronic state of KO?Lee, Edmond P. F.; Soldán, Pavel; Wright, Timothy G.
22-Jun-2001The X˜²B₁, ²B₂, ²A₁, and ²A₂ states of oxygen difluoride cation (F₂ O⁺) : high-level ab initio calculations and simulation of the ultraviolet photoelectron spectrum of F₂OWang, Dechao; Chau, Foo-tim; Mok, Daniel K. W.; Lee, Edmond P. F.; Beeching, Levi; Ogden, J. Steven; Dyke, John M.