(C)Copyright Jie Song, 1998-2006

Research Interest:

Dr. Song's research is focused on computational applications to real chemical systems of interest. Included in his current research interests are the highly accurate descriptions of the electronic structures of small- to moderate-sized molecules and molecular ions, the application of the hybrid quantum/molecular mechanics (QM/MM) to the large-sized system, and Quantitative Structure-Activity Relationship (QSAR). His research program includes:

(i) using accurate and ultrahigh accurate multi-reference methods to investigate potential energy surfaces of smaller molecules as well as the low-lying excited states, and using ab initio methods to predict molecular properties as well as electronic structures of mid-sized molecules.

1. Howart, M.; Yonke, B.; Song, J. “Theoretical Investigations of C₂O₄ Isomers”, J. Theo. Comput. Chem., 2010, 9, 531-542..

2. Song, J.; Parker, M.; Schoendorff, G.; Kus, A.; Vaziri, M. “A Study on Electronic and Structural Properties of Fullerene C₃₀ and Azafullerene C₁₈N₁₂”, THEOCHEM, 2010, 942, 71-76.

1. Song, J. “Theoretical Investigation of Methylene: Using Ultrahigh Accurate MRCI Approach”, J. Theo. Comput. Chem., 2007, 6, 905-914.

2. Song, J.; Vaziri, M. “A Study on Electronic and Structural Properties of C₂₈and C₁₆N₁₂”, Molecular Physics, 2006, 104, 319-323

3. Song, J.; Aprá, E.; Khait, Y. G.; Hoffmann, M. R.; Kowalski, K. “High-level ab initio Calculations on the NiO₂ System”, Chem. Phys. Lett., 2006, 428, 277-282.

4. Zand, A.; Wagner, P.; Song, J.; Tischler, J. “Investigation of tubulin polymerizing agents: Synthesis of substituted cyclooctatrienes as a possible taxoid framework”, Lett. in Drug Design & Discovery, 2005, 2, 355-363.

5. Song, J.; Gordon, M. S. ; Deakyne, C. A.; Cui, Z. W. “Theoretical Investigations of Acetylcholine and Acetylthiocholine Using ab initio and Effective Fragment Potential Methods”, J. Phys. Chem. A., 2004, 108, 11419-11432.

6. Khait, Y. G.; Song, J.; Hoffmann, M. R. “Macroconfiguration in Molecular Electronic Structure: Theory”, Int. J. Quantum Chem., 2004, 99, 210-220.

7. Song, J.; Khait, Y. G.; Wang, H. F.; Hoffmann, M. R. “Low-lying Electronic States of Difluorodioxirane”, J. Chem. Phys., 2003, 118, 10051-10064.

8. Khait, Y. G.; Song, J.; Hoffmann, M. R. “Perturbative Triple and Quadruple Electron Corrections to MRCISD”, Chem. Phys. Lett., 2003, 372, 674-685.

9. Khait, Y. G.; Song, J.; Hoffmann, M. R. “Explication and Revision of Generalized Van Vleck Perturbation Theory for Molecular Electronic Structure”, J. Chem. Phys., 2002, 117, 4133-4145.

10. Song, J.; Khait, Y. G.; Hoffmann, M. R. “Fluorofluoroxydioxirane and other CF₂O₃ Isomers”, J. Phys. Chem. A, 2001, 105, 779-790.

11. Song, J.; Khait, Y. G.; Hoffmann, M. R. “A Theoretical Study of Substituted Dioxiranes: Difluorodioxirane, Fluorofluoroxydioxirane, (Fluoroimino)dioxirane and Hydrazodioxirane”, J. Phys. Chem. A, 1999, 103, 521-5266.

(ii) using theoretical and statistical methods (QSAR) as well as experimental approaches in the utilization of biomass.

1. Song, J.; Wang, Z.; Findlater, A.; Han, Z.; Jiang, Z.; Chen, J.; Zheng, W.; Hyde, S.; Shang, S. “Mosquito Repellent: A Combined DFT and QSAR Study”, Bioorganic & Medicinal Chemistry Letters, in press.

2. Song, J.; Wang, Z.; Han, Z.; Chen, J.; Jiang, Z.; Zheng, W.; Song, Z.; Shang, S. “QSAR Study of Bedbug Repellents Against Cimex Lectularius”, Chemistry and Industry of Forest Products, 2012, 32, 1-8.

3. Li, J.; Song, J.; Shang, S.; Rao, X.; Gao, Y. “Synthesis and Antibacterial Activity of Schiff Bases from Acrylpimaric Acid”, Natural Product Research, 2012, 1, 1-9.

4. Li, J.; Rao, X.; Shang, S.; Gao, Y.; Song, J. “Synthesis and Antibacterial Activity of Amide Derivatives from Acrylpimaric Acid”, BioResource Journal, 2012, 7, 1961-1971.

5. Liu, H.; Song, J.; Shang, S.; Song, Z.; Wang, D. “Cellulose Nanocrystals/Silver Nanoparticles Composites as Bi-functional Nanofillers within Waterborne Polyurethane”, Applied Materials & Interfaces, 2012, 4, 2413-2419.

6. Wang, Z.; Chen, J.; Song, Z.; Jiang, Z.; Han, Z.; Song, J. “Synthesis of Acetal Derivatives of Hydroxycitronellal and Their Repellent Activity Against Mosquitoes”, Acta Entomologica Sinica, 2010, 53, 1241-1247.

7. Wang, Z.; Song, J.; Jiang, Z.; Chen, J.; Han, Z.; Zheng, W.; Song, Z.; Shang, S. “Studies on Synthesis and Quantitative Structure-Activity Relationship of Ant Repellent Derived from Turpentine Oil”, Chemistry and Industry of Forest Products, 2009, 29(suppl), 47-53.

8. Wang, Z.; Song, J.; Jiang, Z.; Han, Z.; Chen, J.; Song, Z.; Shang, S.; Chen, C. “Study of Structure-Activity Relationship and Repelling Mechanism”, Chinese Journal of Hygiene Insect & Equipment, 2008, 14, 472-476.

11. Wang, Z.; Song, J.; Han, Z.; Jiang, Z.; Zheng, W.; Chen, J.; Song, Z.; Shang, S. “Quantitative Structure-Activity Relationship of Terpenoid Aphid Antifeedants”, J. Agriculture and Food Chemistry, 2008, 56, 11361-11366..

12. Wang, Z.; Song, J.; Chen, J.; Song, Z.; Shang, S.; Jiang, Z.; Han, Z. “QSAR study of mosquito repellents from terpenoid with a six-member-ring”, Bioorganic & Medicinal Chemistry Letters, 2008, 18, 2854-2859.

Current Projects:

Requirements:

1. Chemistry/Biochemistry major (strongly preferred);

1. Good GPA (at least 3.0 with A/A- in CHM262);

2. Must be a quick learner, like the challenge, and be able to work independently;

3. Willing to do the research in a relative long term (at least two semesters and the spring+summer is considered as one semester);

4. Getting hands-on experience in research with one-to-one mentor (I do not take more than three student assistants every semester);

5. Attending professional meetings, i.e., American Chemical Society National Meeting.

Computer Facilities:

Macintosh	a cluster with fourteen 1.8 PPC and two 2.0 PPC CPUs; 18 GB memory.
Linux	a workstation with four AMD Opetron 6128 8-core processor; 32 GB memory, 1TB Hard drive
	a workstation with four AMD Opetron 6272 16-core processor; 32 GB memory, 1TB Hard drive
	a cluster with eight AMD Opetron 2350 2.0GHz quad-core processors; 64 GB memory; 1TB Hard drive.
	a cluster with four AMD Opetron 2387 2.8GHz quad-core processors; 16 GB memory; 2TB Hard drive.
	a workstation with two AMD Opetron 254 2.8GHz processors; 8 GB memory; 160 GB Hard drive.
	a workstation with two AMD Opetron 3.2GHz dual-core processors; 16 GB memory; 1.5 TB Hard drive.
PC	Intel Core 2 6600 (2.4 GHz), 2 GB memory, 160 GB Hard drive.
	AMD Athlon 64x2 Dual Core 3600 (1.9 GHz), 1GB memory, 80 GB Hard Drive.
	AMD Athlon 64x2 Dual Core 3800 (2.0 GHz), 1GB memory, 80 GB Hard Drive.
Software	GAMESS, SPARTAN, Gaussian 09, Gaussian 03W, GaussView04