Glake Hill


  1400 J. R. Lynch Street, P.O. Box 17910
Jackson, MS 39217-0510



Physical location:
Just Science HallOffice

Tel: (601) 979-1699
Fax: (601) 979-3674


General Chemistry
Introduction to Research
Biochemistry Chemistry
Physical Biochemistry

Research Interests: Theoretical/Computational Chemistry

Theoretical: The Hill group focuses on developing tools that will provide accurate information about relatively large systems. Using Quantum Monte Carlo methods, Localization methods, basis set extrapolation methods and other innovative techniques, accurate calculations can be performed on systems that are computationally difficult.
Applications: Our research interests include the effect of Ultraviolet and ionizing radiation on  nucleic acids and biomolecules. A number of changes occur once these biomolecules are exposed to radiation. A number of these changes cannot be characterized through experimental methods. Excited States and Ionization properties will be calculated on a number of biosystems and nanomaterials. In addition, computational to will be used to evaluate the use of metals as possible drugs to treat a variety of diseases.

Selected publications (Click here for full list)

  1. Smith, Shelley A.; Hand, Karen E.; Love, Melissa L.; Hill, G., Magers, D., Conventional strain energies of azetidine and phosphetane: Can density functional theory yield reliable results? J. Comput. Chem. 34(7), 558-565, 2013.
  2. Kolodziejczyk, Wojciech; Jodkowski, Jerzy; Holmes, Tiffani M.; Hill, GA. Conformational analysis of flephedrone using quantum mechanical models, J. Mol. Model. 19(3)   1451-1458, 2013.
  3. Saloni, Julia; Walker, Kiara; Hill, Glake, Jr. Theoretical Investigation on Monomer and Solvent Selection for Molecular Imprinting of Nitrocompounds, J. Phys. Chem. A, 117(7) 1531-1534, 2013.
  4. Harris, P.T., Hill, G.A. Density functional theory study on the interaction between keto-9H guanine and aspartic acid, J. Mol. Modeling 18 (5), 1983-1991, 2012.
  5. Paukku, Y., Hill, G. Quantum topological molecular descriptors in QSAR analysis of organophosphorus compounds,  Int. J. Quant. Chem.  112(5), 1343-1352, 2012.
  6. Saloni, J; Lipkowski, P; Dasary, S. R.; Anjaneyulu, Y; Yu, H; Hill, G, Jr. Theoretical study of molecular interactions of TNT, acrylic acid, and ethylene glycol dimethacrylate – Elements of molecularly imprinted polymer modeling process , Polymer, 52(4), 1206-1216, 2011.
  7. J. Saloni, S. S. R. Dasary, Y. Anjaneyulu, H. Yu, G. Hill, Molecularly imprinted polymers for detection of explosives: computational study on molecular interactions of 2,6-dinitrotoluene and methacrylic acid complex. Struct. Chem., 21 (6), pp. 1171-1184, 2010.
  8. Crews, B.O., Abo-Riziq, A., Pluháková, K., Thompson, P., Hill, G., Hobza, P., De Vries, M.S., Guanine-aspartic acid interactions probed with IR-UV resonance spectroscopy, PCCP., 12 (14), 3597-3605, 2010
  9. Saloni, J., Kolodziejczyk, W., Roszak, S., Majumdar, D., Hill Jr., G., Leszczynski, J. Local and global electronic effects in single and double boron-doped carbon nanotubes, J. Phys. Chem. C, 114 (3), 1528-1533, 2010.
  10. Holmes, T., Doskocz, J., Wright, T., Hill, G, Theoretical Study of interactions between cysteine and perfluoropropanoic acid in gas and aqueous phase, Int. J. Quant. Chem. 109(1), 119-123, 2008.