Research Interest:

 

My research focus on the computational and experimental applications to real chemical systems of interest. Currently, my research falls into two categories. The first is the traditional theoretical/computational chemistry, aiming the accurate descriptions of electronic structures of molecules with various sizes. The projects range from the ultra-high approach to very small molecules, the application of ab initio and DFT to moderate-sized molecules, and the application of the hybrid quantum/molecular mechanics (QM/MM) to the large systems. The second is computational and experimental application of biomass. In collaboration with experimental chemists, we try to use computational chemistry tool to supply the chemical insight of the complicated process and then, supply the guidance for the future experimental study. Our lab is well-equipped with Linux workstations and the experimental studies are performed at my collaborators' site.

 

(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”, Journal of Theoretical and Computational Chemistry, 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”, Journal of Theoretical and Computational Chemistry, 2007, 6, 905-914.

4.  Song, J. §; Aprá, E.; Khait, Y. G.; Hoffmann, M. R.; Kowalski, K. “High-level ab initio Calculations on the NiO2 System”, Chemical Physics Letters, 2006, 428, 277-282.

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

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

7.  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”, Journal Physical Chemistry  A., 2004, 108, 11419-11432.

8.  Khait, Y. G.; Song, J.; Hoffmann, M. R.  “Macroconfiguration in Molecular Electronic Structure: Theory”, International Journal of Quantum Chemistry, 2004, 99, 210-220.

9.  Song, J.; Khait, Y. G.; Wang, H. F.; Hoffmann, M. R.  “Low-lying Electronic States of Difluorodioxirane”, Journal of Chemical Physics, 2003, 118, 10051-10064.

10.  Khait, Y. G.; Song, J.; Hoffmann, M. R. “Perturbative Triple and Quadruple Electron Corrections to MRCISD”, Chemical Physics Letters, 2003, 372, 674-685.

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

12.  Song, J.; Khait, Y. G.; Hoffmann, M. R. “Fluorofluoroxydioxirane and other CF2O3 Isomers”, Journal of Physical Chemistry A., 2001, 105, 779-790.

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

 

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

1.      Liao, S.; Song, J. §; Wang, Z.; Chen, J.; Fan, G.; Song, Z.; Shang, S.; Chen, S.; Wang, P. “Molecular Interactions between Terpenoid Mosquito Repellents and Human-secreted Attractants”, Bioorganic & Medicinal Chemistry Letters, 2014, in press.

2.      Gao, H.; Song, J.; Zhang, X.; Shang, S.; Song, Z. "Synthesis and Properties of New Luminscent Hole Transporting Materials of Triarylamine with Dehydroabietic Acid  Methyl Ester Moieties", Tetrahedron, 2013, 69, 8405-8411.

3.      Liu, H.; Cui, S.; Shang, S.; Wang, D.; Song, J. "Properties of Rosin-based Waterborne Polyurethans/Cellulose Nanocrystal Composites", Carbohydrate Polymers, 2013, 96, 510-515.

4.      Gao, H.; Song, J.; Shang, S.; Song, Z. "Two Dehydroabietic Acid-based Arylamines: Synthesis, Crystal Structure and Fluorescent Properties"", Chinese Journal of Structural Chemistry, 2013, 32, 396-402.

5.      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, 2013, 23, 1245-1248.

6.      Stogsdill, M.; Keipert, K.; Song, J. § "Applications of Computational Chemistry in Studying Gasification of Biomass", Biomass Chemical Engineering, 2013, 47, 1-14.

7.      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.

8.      Liao, S.; Song, J.; Wang, Z.; Chen, J.; Chen, S.; Fan, G.; Jiang, Z.; Han, Z.; “Quantitative Calculation of the Influence of the Molecular Association between Terpenoid Repellents and CO2 on Their Repellency against Mosquitoes”, Acta Entomologica Sinica, 2012, 55, 1054-1061.

9.      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.

10.  Gao, Y.; Song, J.; Shang, S.; Wang, D.; Li, J. "Synthesis and Antibacterial Activity of Oxime Esters from Dihydrocumic Acid", BioResource Journal, 2012, 7, 4150-4160.

11.  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.

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

13.  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.

14. 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.

15.  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.

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

17.  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.

18.  Hou, Y. F.; Li, S. X.; Song, J.; Wang, F. X.; Kottelnikova, H. E.; Panarin, E. F.; Kudina, N. P. “Comparative Study of Catapol Antibiotic Adsorption on Samples of Microcrystalline Cellulose of Various Natural Origins”, Journal of Cellulose Science and Technology (Translation of Xianweisu Kexue Yu Jishu), 1999, 7, 48-59.

 

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

 

Description: IMG_0805-1.jpg

Description: IMG_0804-1.jpg

 

 

 

 

Description: Home            Description: Chemistry          

 

(C) Copyright Jie Song, 1998-2014
Last updated: January 1, 2014