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 C28 and 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.
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.
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:
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Macintosh |
a cluster with fourteen 1.8 PPC and two 2.0 PPC CPUs; 18
GB memory. |
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Linux |
a workstation with four AMD Opetron
6128 8-core processor; 32 GB memory, 1TB Hard drive |
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a workstation with four AMD Opetron
6272 16-core processor; 32 GB memory, 1TB Hard drive |
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a cluster with eight AMD Opetron 2350 2.0GHz quad-core processors; 64 GB memory;
1TB Hard drive. |
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a cluster with four AMD Opetron 2387 2.8GHz quad-core
processors; 16 GB memory; 2TB Hard drive. |
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a workstation with two AMD Opetron
254 2.8GHz processors; 8 GB memory; 160 GB Hard drive. |
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a workstation with two AMD Opetron 3.2GHz dual-core
processors; 16 GB memory; 1.5 TB Hard drive. |
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PC |
Intel Core 2 6600 (2.4 GHz), 2 GB memory, 160 GB Hard
drive. |
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AMD Athlon 64x2 Dual Core 3600 (1.9 GHz), 1GB memory, 80
GB Hard Drive. |
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AMD Athlon 64x2 Dual Core 3800 (2.0 GHz), 1GB memory, 80
GB Hard Drive. |
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Software |
GAMESS, SPARTAN, Gaussian 09, Gaussian 03W, GaussView04 |
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(C) Copyright Jie Song, 1998-2013
Last updated: February 6, 2013, 2013