Recent highlights
In 2006 Annual Hydrogen Contract meeting, our study results published in Chem. Commun. are highlighted in the
Cover of publication, see http://www.er.doe.gov/bes/dms/Publications/Contractor_Meetings/Hydrogen_BES-2006.pdf
Journals
22. Jianjun Liu, Qingfeng Ge, First-Principles Study of Sc-Catalyzed complex hydride NaAlH4 for reverse hydrogen
Storage,J. Alloy & Compd. 2007
21. Jianjun Liu, Qingfeng Ge, A First-Principles Analysis of Hydrogen Interaction in Ti-doped NaAlH4 Surface:
Structure and Energestics, J. Phys. Chem. B 2007
20. Jianjun Liu, Qingfeng Ge, A precursor state for formation of TiAl3 complex in reversible hydrogen desorption/
adsorption from Ti-doped NaAlH4, Chem. Commun, 2006 1822
19. Jianjun Liu, Keiji Morokuma, Ab initio potential energy surfaces of O2(X , a1Dg,b ) + O2(X , a1Dg, b ):
Mechanism of quenching of O2 (a1Dg), Journal of Chemical Physics, (2005),123, 204319 (View PDF)
18. Jianjun Liu, Peng Zhang, Keiji Morokuma and Ramesh Sharma, A New Reaction Mechanism for Dissociation
of Excited Oxygen Molecule and Formation of Highly Vibrationally Excited OH in Mesosphere. An Ab Initio Study,
Journal of Chemical Physics (2005), 122, 104315-104321 (View PDF)
17. Cheng, Hong; Feng, Ji-Kang; Ren, Ai-Min; Liu, Jian-Jun. Theoretical study of the structure, spectra and nonlinear
optical susceptibility of C72. ACTA CHIMICA SINICA (2003), 60(5), 830-834 (PDF)
16. Cheng, Hong; Feng, Ji-Kang; Ren, Ai-Min; Liu, Jian-Jun. Theoretical study of the structure, spectra and Third-
order optical susceptibility of C74. ACTA CHIMICA SINICA (2003), 61(4), 541-546 (PDF)
15. Cheng, Hong; Feng, Ji-Kang; Ren, Ai-Min; Liu, Jian-Jun; Zhang, Gang; Sun, Chia-Chong. Theoretical study of
the structure, spectra and nonlinear second-optical susceptibility of Ca@C74. CHEMICAL JOURNAL OF
CHINESE UNIVERSITIES (2003), 24(5), 876-879. (PDF)
14. Liu, Jian-jun; Feng, Ji-kang; Chen, Hong; Ding, Yi-hong; Sun, Chia-chung. Theoretical Study on the Mechanism
of the 1CHCl + N2O Reaction. Journal of Physical Chemistry A (2002), 106(35), 8156-8166 (PDF)
13. Liu, Jian-Jun; Ding, Yi-Hong; Tao, Yu-Guo; Feng, Ji-Kang; Sun, Chia-Chung. Theoretical study on the mechanism
of the 3CH2 + NO2 reaction. Journal of Computational Chemistry (2002), 23(11), 1031-1044. (PDF)
12. Liu, Jian-Jun; Ding, Yi-Hong; Tao, Yu-Guo; Feng, Ji-Kang; Sun, Chia-Chung. Theoretical study on the mechanism
of the 1CHCl + NO reaction. Journal of Computational Chemistry (2002), 23(6), 625-649 (PDF)
11. Liu, Jian-jun; Ding, Yi-hong; Feng, Ji-kang; Sun, Chia-chung. Theoretical Study on the Mechanism of the 1CHF +
N2O Reaction. Journal of Physical Chemistry A (2002), 106(11), 2695-2706. (PDF)
10. Liu, Jian-jun; Ding, Yi-hong; Feng, Ji-kang; Tao, Yu-guo; Sun, Chia-chung. Theoretical Study on Mechanism of
the 3CH2 + N2O Reaction. Journal of Physical Chemistry A (2002), 106(9), 1746-1764.
9. Xiu-bin Zhang, Jian-jun Liu, Ze-sheng Li, Jing-yao Liu, and Chia-chung Sun. Theoretical Mechanistic Study on
the Ion-Molecule Reactions of the CH+CH3OH Reaction. Journal of Physical Chemistry A (2002), 106(15),
3814-3818. (PDF)
8. Tao, Yu-guo; Ding, Yi-hong; Liu, Jian-jun; Li, Ze-sheng; Huang, Xu-ri; Sun, Chia-Chung. Theoretical Mechanistic
Study on the Ion-Molecule Reactions of CCN+/CNC+ with H2S. Journal of Physical Chemistry A (2002), 106(12),
2949-2962. (PDF)
7. Tao, Yu-guo; Ding, Yi-hong; Liu, Jian-jun; Li, Ze-sheng; Huang, Xu-ri; Sun, Chia-Chung. Theoretical mechanistic
study on the ion-molecule reactions of CCN+/CNC+ with H2O and HCO+/HOC+ with HCN/HNC. Journal of
Chemical Physics (2002), 116(5), 1892-1910. (PDF)
6. Liu, Jian-jun; Ding, Yi-hong; Feng, Ji-kang; Sun, Chia-chung. Theoretical Study on the Mechanism of the 1CHF +
NO Reaction. Journal of Physical Chemistry A (2001), 105(43), 9901-9911. (PDF)
5. Liu, Jian-jun; Feng, Ji-kang; Ding, Yi-hong; Ren, Ai-min; Wang, Su-fan; Sun, Chia-chung; Kong, Fan-ao.
Theoretical Study on the Potential Energy Surface of the 1CH2+N2O Reaction. Journal of Physical Chemistry A
(2001), 105(24), 5885-5895. (PDF)
4. Liu, Jian-Jun; Feng, Ji-Kang; Fu, Wei; Ren, Ai-Min; Liu, Gui-Xia. Potential energy surface of 1CH2 + N2O
reaction Acta Physico-Chimica Sinica (2001), 17(7), 586-593. (PDF)
3. Tao, Yu-Guo; Ding, Yi-Hong; Liu, Jian-Jun; Li, Ze-Sheng; Huang, Xu-Ri; Sun, Chia-Chung. Theoretical study on
reaction mechanism of the CF radical with nitrogen dioxide. Journal of Computational Chemistry (2001), 22(16),
1907-1919. (PDF)
2. Wang, Su-Fan; Feng, Ji-Kang; Liu, Jian-Jun; Sun, Jia-Zhong; Liu, Peng; Gao, Zhen; Kong, Fan-Ao. Quantum
chemical study of silicon-sulfur clusters [(SiS2)nS]+ (n = 1.apprx.4). ACTA CHIMICA SINICA (2000), 58(9),
1067-1073 (PDF)
1. Wang, Su-Fan; Feng, Ji-Kang; Liu, Jian-Jun; Sun, Chia-Chung; Liu, Peng; Gao, Zhen; Kong, Fan-Ao. Quantum
chemical study of structures and vibrational spectra on silicon-sulfur clusters (SiS2)n- (n = 1-5). CHEMICAL
JOURNAL. OF CHINESE UNIVERSITIES (2000), 21(8), 1273-1277. (PDF)
Conference Presentations
7. Jianjun Liu, Qingfeng Ge, Identification of Active Species in Ti-doped Sodium Aluminum Hydride Surface
(Talk), 38th Midwest Theoretical Chemistry Conference, Columbus Ohio, June 15-17, 2006
6. Jianjun Liu, Qingfeng Ge, Effect of Ti on Hydrogen Interaction in Ti-doped LiBH4: A First Principles Study
(Poster), 38th Midwest Theoretical Chemistry Conference, Columbus Ohio, June 15-17, 2006
5. Jianjun Liu, Qingfeng Ge, First-principle Study on Ti interaction with NaAlH4 (001) Surface (Poster), 231st ACS
National Meeting, Atlanta, GA., March 26-30 2006
4. Jianjun Liu, Peng Zhang, Keiji Morokuma, Ramesh Sharma, A New Reaction Mechanism for Dissociation of
Excited Oxygen Molecule and Formation of Highly Vibrationally Excited OH in Mesosphere. An Ab Initio Study
(Presentation), American Geophysical Union Meeting, 2005 Joint Assembly Meeting: New Orleans, LA, May
23-27, 2005
3. Yi-Ren Tzeng, Jianjun Liu, John Z. H. Zhang, and Keiji Morokuma Electronic Quenching Conveyed on Two
Crossed States: A 6-D Time Dependent Wave Packet Study for the Collision of Two Electronically Excited
O2(1deltag) Molecules (Poster), 6th International Conference on Chemical Kinetics, July, 25-29 2005. National
Institute of Standards and Technology, Gaithersburg, MD.
2. Jianjun Liu, Keiji Morokuma, Theoretical Studies for Mechanisms of Quenching of O2(a1Dg) in liquid O2(X3Sg)
and the self-quenching of O2 (a1Dg) (Poster), Southeast Theoretical Chemistry Association, Clemson University,
May 23-24, 2003, Clemson, South Carolina, USA
1. Jianjun Liu, Theoretical Studies on Potential Energy Surfaces of 1CHX+NO(X=F, Cl) and the branching ratio of
products (Talk), The Eighth Academic Conference of Quantum Chemistry in China, Jilin Univeristy, Jul. 17-19,
2002, Changchun, China