Wright State University
College of Science and Mathematics

Department of Chemistry

202 Oelman Hall
(937) 775-2855
chemistry@wright.edu

paul seybold, ph.d - publications


Selected Recent Publications

P. G. Seybold, L. B. Kier, and C.-K. Cheng,, “Simulation of First-Order Chemical Kinetics Using Cellular Automata,” J. Chem. Info. Comput,. Sci. 37, 386-391 (1997).  PDF

P. G. Seybold, "Explorations of Molecular Structure-Property Relationships." SAR and QSAR in Environmental Research, 10, 101-115 (1999)

P. G. Seybold, L. B. Kier, and C.-K. Cheng, "Aurora Borealis: Stochastic Cellular Automata Simulations of the Excited-State Dynamics of Oxygen Atoms," Int. J. Quantum Chem. 75, 751-756 (1999)  PDF

D. Magde, G. E. Rojas, and P. G. Seybold, "Solvent Dependence of the Fluorescence Lifetimes of Xanthene Dyes”, Photochem. Photobiol. 70, 737-744 (1999).

P. G. Seybold, "Chemistry", Americana Annual 2000, Encyclopedia Americana, Grolier, Inc., p. 192.

L. B. Kier, C.-K. Cheng, and P. G. Seybold, "Cellular Automata Models of Chemical Systems." SAR and QSAR in Environmental Research, 11, 79-102 (2000).  

K. C. Gross and P. G. Seybold, "Substituent Effects on the Structure and pK a of Aniline," Int. J. Quantum Chem . 80, 1107-1115 (2000).  PDF

A. Neuforth, P. G. Seybold, L. B. Kier, and C.-K. Cheng, "Cellular Automata Models of Kinetically and Thermodynamically Controlled Reactions," Int. J. Chem. Kinet. 32, 529-534 (2000).  PDF

W. C. Kreye and P. G. Seybold, "Ab initio study of the energetics and thermodynamics of hydrogen abstraction from fluoromethanes by O( 3P). II. CF nH 4-n+ O( 3P) ® CF nH 4-n µ O ® CF nH 3-n + · OH (n = 0,1,2)", Chem. Phys. Lett. 335, 257-264 (2001).  PDF

K. C. Gross and P. G. Seybold, "Substituent Effects on the Physical Properties and pK a of Phenol," Int. J. Quantum Chem. 85, 569-579 (2001).  PDF

S. D. Nelson and P. G. Seybold, "Molecular Structure-property relationships for Alkenes", J. Molec. Graphics and Modelling20, 36-53 (2001).  PDF

K. C. Gross, P. G. Seybold, Z. Peralta-Inga, J. S. Murray, and P. Politzer, "Comparison of Quantum Chemical Parameters and Hammett Constants in Correlating pK a values of Substituted Anilines" J. Org. Chem. 66, 6919-6925 (2001).  PDF

L. B. Kier, C.-K. Cheng, and P. G. Seybold, "Cellular Automata Models of Aqueous Solution Systems", Reviews in Computational Chemistry, Vol. 17, 205-254 (2001).

K. C. Gross, P. G. Seybold, and C. M. Hadad, "Comparison of Different Atomic Charge Schemes for Predicting pK a Variations in Substituted Anilines and Phenols," Int. J. Quantum Chem. 90, 445-458 (2002).  PDF

D. Magde, R. Wong, and P. G. Seybold, "Fluorescence Quantum Yields and Their Relation to Lifetimes of Phodamine B and Fluorescein in Nine Solvents: Improved Absolute Standards for Quantum Yields," Photochem. Photobiol. 75, 327-334 (2002).  PDF

P. G. Seybold, "Halogens in Molecular Structure-Property Relationships," Advances in Quantitative Structure Property Relationships M. Charton, Ed., Vol. 3, 109-136 (2002)

C. A. Hollingsworth, P. G. Seybold, and C. M. Hadad, "Substituent Effects on the Electronic Structure and pK a of Benzoic Acid," Int. J. Quantum Chem. 90, 1396-1403 (2002).  PDF

M. D. Liptak, K. C. Gross, P. G. Seybold, S. Feldgas, and G. C. Shields, “Absolute pK a Determinations for Substituted Phenols,” J. Amer. Chem. Soc. 124, 6421-6427 (2002).  PDF

S. C. Peterangelo and P. G. Seybold, “Synergistic Interactions Among QSAR Descriptors,” Int. J. Quantum Chem. 96, 1-9 (2004).  PDF

C. A. Hollingsworth, P. G. Seybold, L. B. Kier, and C.-K. Cheng, “First-Order Cellular Automata Simulations of the Lindemann Mechanism”, Int. J. Chem. Kinetics, 36(4), 230-237 (2004).  PDF

Y. Ma, K. C. Gross, C. A. Hollingsworth, P. G. Seybold, and J. S. Murray, “Relationships Between Aqueous Acidities and Computed Surface electrostatic Potentials and Local Ionization Energies of Substituted Phenols and Benzoic Acids,” J. Molec. Modeling10(4), 235-239 (2004).  PDF

Book: L. B. Kier, P. G. Seybold, and C.-K. Cheng, Modeling Chemical Systems Using Cellular Automata, Springer: New York, 2005.

P. G. Seybold, “QSPR Analysis of Solvent Effects on the Decay of the 1Dg State of Molecular Oxygen,” Internet Electronic Journal of Molecular Design 5, 479-487 (2006) [Special issue in honor of Prof. L. B. Kier] PDF

P. G. Seybold, M. J. O’Malley,u L. B. Kier, and C.-K. Cheng, “Cellular Automata Simulations of Vapor-Liquid Equilibria,” Australian J. Chem. 59, 865-868 (2006) [Special issue on Complexity in Chemistry] PDF

R. Battino, and P. G. Seybold, “Solubility Correlations 1. Simultaneous Fitting of Both Solute and Solvent Properties,” Chemistry & Biodiversity 4, 2547-2554  (2007). PDF

P. G. Seybold, “Analysis of the pKas of Aliphatic Amines Using Quantum Chemical Descriptors”, Int. J. Quantum Chem. 108, 2849-2855 (2008). PDF

L. B. Kier and P. G. Seybold, “Cellular Automata Models of Complex Biochemical Systems”, in Encyclopedia of Complexity and System Science, R. A. Meyers, Ed., Vol. 1, Springer, Heidelberg, 2009, pp. 848-865.

S. Scheiner and P. G. Seybold, “Quantum Chemical Analysis of the Energetics of the anti- and gauche- Conformers of Ethanol,” Structural Chemistry 20, 43-48 (2009) PDF

W. C. Kreye and P. G. Seybold, “Correlations Between Quantum Chemical Indicies and the pKas of a Diverse Set of Organic Phenols,” Int. J. Quantum Chem. 109, 3679-3684 (2009) PDF

F. C. Campanell, R. Battino, and P. G. Seybold, “On the Role of Solute Polarizability in Determining the Solubility of Gases in Liquids,” J. Chem. Eng. Data 55, 37-40 (2010).

R. Korzan, B. Upton, K. Turnbull, and P. G. Seybold, “Quantum Chemical Study of the Energetics and Directionality of Acid-Catalyzed Aromatic Epoxide Ring Openings,” Int. J. Quantum Chem. 110, 2931-2937 (2010)

R. Battino, P. G. Seybold, and F. C. Campanell, “Correlations Involving the Solubility of Gases in Water at 298.15 K and 101325 Pa”, J. Chem. Eng. Data 56, 727-732 (2011).

vita

 

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