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. The undergoing projects focus on systems like transitional metal carbide/oxide, dioxirane and its derivatives, and fullerenes.

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

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

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

  7. 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.

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

  9. 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 hybrid quantum mechanics/molecular mechanic methods or the molecular mechanic methods to investigate reactions in aqueous solutions and on the surfaces.

  1. 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.

  2. 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.

 

(iii) using statistical methods (combined with computational methods) to investigate the QSAR for agrochemicals.

  1. Wang, Z.; Song, J.; Han, Z.; Chen, J.; Jiang, Z.; Zheng, W.; Song, Z.; Shang, S. “QSAR Study of Bedbug Repellents Against Cimex Lectularius”, Int. J. Pest Management, in press.
  2. 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. Agric. Food Chem., 2008, 56, 11361-11366.
  3. 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”, Bioorgan. Medicinal Chem. Letters, 2008, 18, 2854-2859.

 

Current Projects:

  1. Electronic Structures of Transition Metal Oxides and Carbides.

  2. Smaller Heterofullerene (in collaboration with Prof. Vaziri in Physics Department.

  3. Peptide Nucleic Acid (in collaboration with Dr. Pandey at University of Redlands).

What I request the student assistant:

  • Chemistry/Biochemistry major (strongly preferred);

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

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

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

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

  • Attending professional meetings. 

If you have interest, please contact with me or stop by my office.

 

Computer Facilities:

·        Macintosh Cluster:        fourteen 1.8 PPC and two 2.0 PPC CPUs; 18 GB memory.

·        Linux Cluster:               four AMD Opetron 2350 2.0GHz quad-core processors; 24 GB memory; 250 GB Hard drive.   

·        Linux Workstations:      a) two AMD Opetron 254 2.8GHz processors; 4 GB memory; 160 GB Hard drive.   

                                       b) two AMD Opetron 3.2GHz dual-core processors; 8GB memory; 250 GB Hard drive.

·        Three Dell PCs:           a) Intel Core 2 6600 (2.4 GHz), 2 GB memory, 160 GB Hard drive;

                                     b) AMD Athlon 64x2 Dual Core 3800 (2.0 GHz), 1GB memory, 80 GB Hard Drive;

                                     c) AMD Athlon 64x2 Dual Core 3600 (1.9 GHz), 1GB memory, 80 GB Hard Drive.

 

 

 

 

 

 

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(C) Copyright Jie Song, 1998-2009
Last updated: February 20, 2009