Publications

Kua, J.; Gyselbrecht, C. R. submitted.
"Favoring heterotrimeric boroxine formation using an internal Lewis base: A computational study."

Iovine, P. M.; Gyselbrecht, C. R., Perrtu, E. K.; Klick, C.; Neuwelt, A.; Loera, J.; DiPasquale, A. G.; Rheingold, A. L.; Kua, J., Dalton Trans., in press, web advanced article available.
"Hetero-arylboroxines: The first rational synthesis, x-ray crystallographic and computational analysis."

Kua, J.; Hanley, S. W.; De Haan, D. O. J. Phys. Chem. A, 2008, 112, 66-72.
"Thermodynamics and kinetics of glyoxal formation: A computational study."

Kua, J.; Gyselbrecht, C. R. J. Phys. Chem. A 2007, 111, 4759-4766.
"Thermodynamics and kinetics of methylboroxine-amine adduct formation: A computational study."

Mitchell, T. A.; Finocchio, D.; Kua, J. J. Chem. Educ. 2007, 84, 629-634.
"Predicting the Stability of Hypervalent Molecules."

Kua, J.; Tomlin, K. M. J. Phys. Chem. A 2006, 110, 11988-11994.
"Computational study of multiple-decker sandwich and rice-ball structures of neutral titanium-benzene clusters."

Kua, J.; Fletcher, M. N.; Iovine, P. M. J. Phys. Chem. A 2006, 110, 8158-8166.
"Effect of para-substituents and solvent polarity on the formation of triphenylboroxine-amine adducts."

Wong, C. F.; Kua, J.; Zhang, Y.; Straatsma, T.; McCammon, J. A. Proteins: Structure, Function, Bioinformatics 2005, 61, 850-858.
"Molecular Docking of Balanol to Dynamics Snapshots of Protein Kinase A."

Kua, J.; Iovine, P. M. J. Phys. Chem. A 2005, 109, 8938-8943.
"Formation of para-substituted triphenylboroxines: A computational study."

Kua, J.; Zhang, Y.; Eslami, A. C.; Butler, J. R.; McCammon, J. A. Protein Science 2003, 12, 2675-2684.
"Studying the Roles of W86, E202, Y337 in Binding of Acetylcholine to Acetylcholinesterase using a Combined Molecular Dynamics and Multiple Docking Approach."

Xu, X.; Kua, J.; Periana, R. A.; Goddard III, W. A. Organometallics 2003, 22, 2057-2068.
"Structure, Bonding and Stability of a Catalytica Pt(II) catalyst: A computational study"

Zhang, Y.; Kua, J.; McCammon, J. A. J. Phys. Chem. B 2003, 107, 4459-4463.
"Influence of Structural Fluctuation on Enzyme Reaction Energy Barriers in Combined QM/MM studies"

Zhang, Y.; Kua, J.; McCammon, J. A. J. Am. Chem. Soc. 2002, 124, 10572-10577.
"Role of the catalytic triad and oxyanion hole in Acetylcholinesterase catalysis: an ab initio QM/MMstudy"

Kua, J.; Zhang, Y.; McCammon, J. A. J. Am. Chem. Soc. 2002, 124, 8260-8267.
"Studying enzyme binding specificity in Acetylcholinesterase using a combined molecular dynamics and multiple docking approach"

Kua, J.; Periana, R. A.; Goddard III, W. A. Organometallics 2002, 21, 511-525.
"Stability and Thermodynamics of the PtCl₂ type catalysts for activating methane to methanol: A computational study"

Kua, J.; Lauhon, L. J.; Ho, W.; Goddard III, W. A. J. Chem. Phys. 2001, 115, 5620-5624.
"Direct Comparison of rates for low temperature diffusion of H and D on Cu(001) from QM calculations and STM experiments."

Goddard III, W. A.; Cagin, T.; Blanco, M.; Vaidehi, N.; Dasgupta, S.; Floriano, W.; Belmares, M.; Kua, J.; Zamanakos, G.; Kashihara, S.; Iotov, M.; Gao, G. Comp. Theor. Poly. Sci. 2001, 11, 329-343.
"Strategies for multiscale modeling and simulation of organic materials: polymers and biopolymers"

Ihee, H.; Kua, J.; Zewail, A. H.; Goddard III, W. A. J. Phys. Chem A 2001, 105, 3623-3632.
"CF₂XCF₂X and CF₂XCF₂ radicals: Ab initio studies and comparison with experiment"

Tang, Y.; Ghirlanda, G.; Vaidehi, N.; Kua, J.; Mainz, D. T.; Goddard III, W. A.; DeGrado, W. F.; Tirrell, D. A. Biochemistry 2001, 40, 2790-2796.
"Stabilization of Leucine Zipper Coiled Coils by introduction of Trifluoroleucine"

Kua, J.; Faglioni, F.; Goddard III, W. A. J. Am. Chem. Soc. 2000, 122, 2309-2321.
"Thermochemistry for hydrocarbon intermediates chemisorbed on metal surfaces..."

Kua, J.; Goddard III, W. A. J. Am. Chem. Soc. 1999, 121, 10928-10941.
"Oxidation of Methanol on 2nd and 3rd row Group VIII Transition Metals: Applications to Direct Methanol Fuel Cells"

Kua, J.; Goddard III, W. A. J. Phys. Chem. B 1998, 102, 9492-9500.
"Chemisorption of Organics on Platinum: 2. Chemisorption of C₂H_x and CH_x on Pt(111)"

Kua, J.; Goddard III, W. A. J. Phys. Chem. B 1998, 102, 9481-9491.
"Chemisorption of Organics on Platinum: 1. The Interstitial Electron Model"