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PolyU Institutional Repository >
Browsing by Subject "Ab initio calculations"
Showing results 1 to 30 of 30
| Issue Date | Title | Author(s) | | 7-Sep-2007 | Ab initio calculations on low-lying electronic states of SbO₂‾ and Franck-Condon simulation of its photodetachment spectrum | Lee, Edmond P. F.; Dyke, John M.; Mok, Daniel K. W.; Chau, Foo-tim; Chow, Wan-ki |
| 15-Aug-2004 | Ab initio calculations on low-lying electronic states of TeO₂ and Franck-Condon simulation of the(1)¹B ← X˜¹A₁ TeO₂ absorption spectrum including anharmonicity | Lee, Edmond P. F.; Mok, Daniel K. W.; Chau, Foo-tim; Dyke, John M. |
| 8-Sep-2006 | Ab initio calculations on SCl₂ and low-lying cationic states of SCl₂⁺: Franck-Condon simulation of the UV photoelectron spectrum of SCl₂ | Mok, Daniel K. W.; Chau, Foo-tim; Lee, Edmond P. F.; Dyke, John M. |
| 8-Sep-2006 | Ab initio calculations on SF₂ and its low-lying cationic states: Anharmonic Franck-Condon simulation of the uv photoelectron spectrum of SF₂ | Lee, Edmond P. F.; Mok, Daniel K. W.; Chau, Foo-tim; Dyke, John M. |
| 14-Jul-2007 | Ab initio calculations on SnCl₂and Franck-Condon factor simulations of its ã-X˜ and B˜-X˜ absorption and single-vibronic-level emission spectra | Lee, Edmond P. F.; Dyke, John M.; Mok, Daniel K. W.; Chow, Wan-Ki; Chau, Foo-tim |
| 7-Dec-2007 | Ab 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 DPO | Lee, Edmond P. F.; Mok, Daniel K. W.; Chau, Foo-tim; Dyke, John M. |
| 21-Jun-2010 | Ab 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 AsH₂ | Lee, Edmond P. F.; Mok, Daniel K. W.; Chau, Foo-tim; Dyke, John M. |
| 29-Mar-2010 | An ab initio investigation of boron nanotube in ringlike cluster form | Tian, Fu-Yang; Wang, Yuanxu; Lo, Veng-cheong; Sheng, Jiang |
| 11-Aug-2006 | An ab initio study on the ground and low-lying doublet electronic states of SbO₂ | Lee, Edmond P. F.; Dyke, John M.; Chau, Foo-tim; Chow, Wan-Ki; Mok, Daniel K. W. |
| 15-Apr-2010 | Anisotropy of the electrical transport properties in a Ni₂MnGa single crystal: Experiment and theory | Zeng, Min; Cai, Meng-Qiu; Or, Derek Siu-wing; Chan, Helen L. W. |
| 22-Dec-2000 | The à ← X˜ (1+1)REMPI spectrum and high-level ab initio calculations of the complex between NO and N₂ | Lozeille, Jérôme; Daire, Sophia E.; Gamblin, S. D.; Wright, Timothy G.; Lee, Edmond P. F. |
| 8-Aug-1997 | The effects of molecular association on mutual diffusion in acetone | Chan, Tze-chung; Ma, N. L.; Chen, Nong |
| 6-Feb-2012 | Electronic and magnetic properties of La₂NiMnO₆ and La₂CoMnO₆ with cationic ordering | Zhu, Min; Lin, Yong; Lo, Edward; Wang, Qiong; Zhao, Zhengjie; Xie, Wenhui |
| 1-Oct-2010 | Exchange interaction function for spin-lattice coupling in bcc iron | Wang, Hai; Ma, Pui-wai; Woo, Chung-ho |
| 15-Jun-2007 | First-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-2009 | First-principles study on energetics of intrinsic point defects in LaAlO₃ | Luo, Xin; Wang, Biao; Zheng, Yue |
| 15-Feb-2010 | First-principles study on the electronic and optical properties of Na₀.₅Bi₀.₅TiO₃lead-free piezoelectric crystal | Zeng, Min; Or, Derek Siu-wing; Chan, Helen L. W. |
| 15-Jan-2004 | Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity | Mok, Daniel K. W.; Lee, Edmond P. F.; Chau, Foo-tim; Dyke, John M. |
| 14-Feb-2009 | Gold nanotube encapsulation enhanced magnetic properties of transition metal monoatomic chains: an ab initio study | Zhu, Liyan; Wang, Jinlan; Ding, Feng |
| 8-Oct-2005 | Heavier alkali-metal monosulfides (KS, RbS, CsS, and FrS) and their cations | Lee, Edmond P. F.; Wright, Timothy G. |
| 28-Jan-2006 | Interaction 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-2002 | The intermolecular potential energy surface of the He．NO⁺ cationic complex | Soldán, Pavel; Lee, Edmond P. F.; Wright, Timothy G. |
| 28-Aug-2006 | Mobility 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-2004 | Spectroscopy 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-2003 | Spectroscopy 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-1998 | A study of the dissociation of CH₃CH₂SH⁺ by collisional activation: evidence of nonstatistical behavior | Chen, Y.-J.; Stimson, S.; Fenn, P. T.; Ng, C. Y.; Li, Wai-kee; Ma, N. L. |
| 14-Jul-2011 | Theoretical 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-2011 | Vanishing critical thickness in asymmetric ferroelectric tunnel junctions: first principle simulations | Cai, Meng-Qiu; Zheng, Yue; Ma, Pui-wai; Woo, Chung-ho |
| 8-Nov-2002 | What is the ground electronic state of KO? | Lee, Edmond P. F.; Soldán, Pavel; Wright, Timothy G. |
| 22-Jun-2001 | The 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 F₂O | Wang, Dechao; Chau, Foo-tim; Mok, Daniel K. W.; Lee, Edmond P. F.; Beeching, Levi; Ogden, J. Steven; Dyke, John M. |
Showing results 1 to 30 of 30
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