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. 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.

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

  4. Song, J.; Vaziri, M. “A Study on Electronic and Structural Properties of C28 and C16N12”, Molecular Physics, 2006, 104, 319-323

  5. 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.

  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 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.; 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.
  3. 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.
  4. 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.
  5. 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. Metalproteins

 

Requirements:

   

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

 

Computer Facilities:

Macintosh a cluster with fourteen 1.8 PPC and two 2.0 PPC CPUs; 18 GB memory.
Linux 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

 

 
     
     

 

 

 

 

Home            Chemistry          

 

(C) Copyright Jie Song, 1998-2010
Last updated: October 11, 2010