ACS Computational Research Support The following bibliography represents work accomplished with support from UNT Academic Computing Services scientific computing staff and/or resources. Some work has made heavy or exclusive use of the ACS High-Performance Computing Initiative. These citations have been provided by and are listed with the permission of the authors. Chemistry "Rate Coefficient and Product Branching Measurements for the Reaction OH + Bromopropane from 230 to 360 K", M. K. Gilles, J. B. Burkholder, T. Gierczak, P. Marshall and A. R. Ravishankara, J. Phys. Chem. A, 106, 5358 (2002). "A Computational Study of Chlorofluoro-Methyl Radicals", M. Schwartz, L.R. Peebles, R.J. Berry and P. Marshall, J. Chem. Phys., 118, 557 (2003). "The Reaction of OH with Acetone and Acetone-d6 from 298 to 832 K: Rate Coefficients and Mechanism",T. Yamada, P.H. Taylor, A. Goumri, and P. Marshall, J. Chem. Phys., 119, 10600 (2003). "Reaction Kinetics of the Addition of Atomic Sulfur to Nitric Oxide", A. Goumri, D.D. Shao and P. Marshall, J. Chem. Phys., 121, 9999 (2004). 25th Informal Conference on Photochemistry, Miami, FL: "The Reaction of OH with Acetone and Acetone-d6", A. Goumri, P. Marshall, T. Yamada and P.H. Taylor. June 2002 25th Informal Conference on Photochemistry, Miami, FL: "Kinetic Studies of the Reaction of Hydroxyl Radicals with Acetaldehyde", T. Yamada, P.H. Taylor, A. Goumri and P. Marshall. June 2002 25th Informal Conference on Photochemistry, Miami, FL: "Atmospheric Degradation of 1- Bromopropane", M. K. Gilles, J. B. Burkholder, T. Gierczak, P. Marshall and A. R. Ravishankara. June 2002 30th International Symposium on Combustion, Chicago, IL: "A Kinetic Study of the Reaction of Atomic Oxygen with SO2", J. Naidoo, A. Goumri and P. Marshall. July 2004 18th International Symposium on Gas Kinetics, Bristol, UK: "Addition Reactions of Sulfur Species: S + NO, O + SO2, and S + N2O", A .Goumri, J. Naidoo, E. Mitchell, Y. Gao, D.D. Shao and P. Marshall. August 2004 18th International Symposium on Gas Kinetics, Bristol, UK: "Reactions of H/SO2 adducts with Atomic Hydrogen", X. Hu and P. Marshall. August 2004 Nick X. Wang and Angela K. Wilson, "Effects of Basis Set Choice upon Atomization Energy of the Second-Row Compounds SO2, CCl, and ClO2 for B3LYP and B3PW91", J. Phys. Chem. A 107, 6720-6724 (2003). Angela K. Wilson and Thom H. Dunning, Jr., "SO2 Revisted: Impact of Tight d Augmented Correlation Consistent Basis Sets on Structure and Energetics", J. Chem. Phys. 119, 11712 (2003). Angela K. Wilson and Thom H. Dunning, Jr., "The HSO-SOH Isomers Revisited: The Effect of Tight d Functions", J. Phys. Chem. A 108, 3129 (2004). This article was submitted upon invitation for a special journal issue dedicated to Henry F. Schaefer III. Scott M. Yockel, Benjamin .J. Mintz, and Angela K. Wilson, "Accurate Energetics of Small Molecules Containing Third Row Atoms Ga-Kr: A Comparison of Advanced Ab Initio Methods and Density Functional Theory", J. Chem. Phys. 121, 60 (2004). Scott M. Yockel, James J. Seals III, and Angela K. Wilson, "An Ab Initio Study of the Noble Gas Compound HKrCl", Chem. Phys. Lett. 393, 448 (2004). Ray D.Bell and Angela K. Wilson, "SO3 Revisited: Impact of Tight d Augmented Correlation Consistent Basis Sets on Atomization Energy and Structure", Chem. Phys. Lett. 394, 105 (2004). Benjamin J. Mintz, Kristin P. Lennox, and Angela K. Wilson, "Truncation of the Correlation Consistent Basis Sets: An Effective Approach to the Reduction of Computational Cost?", J. Chem. Phys. 121, 5629 (2004). Nick X. Wang and Angela K. Wilson, "The Behavior of Density Functionals with Respect to Basis Set: I. The Correlation Consistent Basis Sets", J. Chem. Phys. 121, 7632 (2004). Pankaj Sinha, Scott E. Boesch, Changming Gu, Ralph A. Wheeler, and Angela K. Wilson, "Harmonic Vibrational Frequencies: Scaling Factors for HF, B3LYP, and MP2 Methods in Combination with Correlation Consistent Basis Sets." J. Phys. Chem. A 108, 9213 (2004). Nick X. Wang and Angela K. Wilson, "The Behavior of Density Functionals with Respect to Basis Set: II. The Polarization Consistent Basis Sets", Mol. Phys., in press. This article was submitted upon invitation for a special journal issue dedicated to Nicholas Handy. 18th International Symposium on Gas Kinetics, Bristol, UK: "Reactions of H/SO2 adducts with Atomic Hydrogen", X. Hu and P. Marshall. August 2004 (poster). Southwest Regional American Chemical Society Meeting, Fort Worth, TX: "A Computational Study of the Thermochemistry of Bromine and Iodine-Containing Methanes and Methyl Radicals", P. Marshall, G.N. Srinivas and M. Schwartz. September 2004 (paper). 6th International Conference on Chemical Kinetics, Gaithersburg, MD: "Kinetics and Thermochemistry of the Addition of Atomic Chlorine to Acetylene" Y. Gao, I.M. Alecu, P-C. Hsieh, A.P. McLeod, C.B. McLeod, M.W. Jones and P. Marshall. July 2005 (paper). 6th International Conference on Chemical Kinetics, Gaithersburg, MD: "The Reaction of OH with Acetaldehyde and Deuterated Acetaldehyde: Further Insights into the Reaction Mechanism at both Low and Elevated Temperatures" P.H. Taylor, T. Yamada, A. Goumri and P. Marshall. July 2005 (poster). 6th International Conference on Chemical Kinetics, Gaithersburg, MD: "Spin-Forbidden Association Reactions in Sulfur Chemistry: Comparison of O + SO2 and S + NH3 Addition with Spin-Allowed S + NO Recombination" A. Goumri, J. Naidoo, Y. Gao, D.D. Shao and P. Marshall. July 2005 (paper). Mohammad A. Omary, Pankaj Sinha, Paul S. Bagus, and Angela K. Wilson, "Electronic Structure of Mercury Oligomers and Exciplexes: Models for Long-Range/Multi-Center Bonding in Phosphorescent Transition Metal Complexes" J. Phys. Chem. A 2005, 109, 690-702. Nick X. Wang and Angela K. Wilson, "Density Functional Theory and the Correlation Consistent Basis Sets: The Tight d Effect on HSO and HOS", J. Phys. Chem. A, 109 (32), 7187 -7196, 2005. Scott M. Yockel and Angela K. Wilson, "Relativistic Effects Using Douglas-Kroll Contracted Basis Sets and Small-Core Relativistic Psuedopotentials with Correlation Consistent Basis Sets: Impact upon the Structures and Energetics of Third-Row Molecules", J. Chem. Phys., submitted. Benjamin J. Mintz and Angela K. Wilson, "Truncation of the Correlation Consistent Basis Sets II. Impact upon Third-row Molecules", Journal of Chemical Physics, 2005; 122 (17). "A Computational Study of the Thermochemistry of Bromine and Iodine-Containing Methanes and Methyl Radicals", P. Marshall, G.N. Srinivas and M. Schwartz, J. Phys. Chem. A, 109, 6371 (2005). Nathan J. DeYonker, Thomas R. Cundari, and Angela K. Wilson , "The correlation consistent composite approach (ccCA): An alternative to the Gaussian-n methods", The Journal Of Chemical Physics 124, 114104 (2006). Dustin S. Ho, Nathan J. DeYonker, Angela K. Wilson, and Thomas R. Cundari, "Accurate Enthalpies of Formation of Alkali and Alkaline Earth Metal Oxides and Hydroxides: Assessment of the Correlation Consistent Composite Approach (ccCA)", J. Phys. Chem. A 2006, 110, 9767-9770. 7th Informal Conference on Atmospheric and Molecular Science, Helsing¿r, Denmark: "Computational Studies of Nitrogen Compounds in the Atmosphere" P. Marshall. June 2006 (paper). 31st International Symposium on Combustion, Heidelberg, Germany: "Kinetics and Thermochemistry of the Addition of Atomic Chlorine to Acetylene", Y. Gao, I.M. Alecu, P.-C. Hsieh, A. McLeod, C. McLeod, M. Jones and P. Marshall. August 2006 (paper). 31st International Symposium on Combustion, Heidelberg, Germany: "Metal ion-molecule kinetics at combustion temperatures: The reaction of Ca+ with O2", B. Cosic, A. Ermoline, A. Fontijn and P. Marshall. August 2006 (paper). Nathan J. DeYonker, Tom Grimes, Scott Yockel, Adriana Dinescu, Benjamin Mintz, Thomas R. Cundari, and Angela K. Wilson, "The correlation-consistent composite approach: Application to the G3/99 test set", The Journal Of Chemical Physics 125, 104111 (2006). "Modified Transition State Theory and Negative Apparent Activation Energies of Simple Metathesis Reactions: Application to the Reaction CH3 + HBr _ CH4 + Br", L.N. Krasnoperov, J. Peng and P. Marshall, J. Phys. Chem. A, 110, 3110 (2006). "Kinetics of the NH + H2 Reaction and Reassessment of HNO Formation from NH + CO2, H2O", A. Fontijn, S.M. Shamsuddin, D. Crammond, P. Marshall and W.R. Anderson, Combust. Flame, 145, 543 (2006). "The Reaction of OH with Acetaldehyde and Deuterated Acetaldehyde: Further Insight into the Reaction Mechanism at both Low and Elevated Temperatures", P.H. Taylor, T. Yamada and P. Marshall, Int. J. Chem. Kinet., 38, 489 (2006). "Kinetics and Thermochemistry of the Addition of Atomic Chlorine to Acetylene", Y. Gao, I.M. Alecu, P.-C. Hsieh, A. McLeod, C. McLeod, M. Jones and P. Marshall, Proc. Combust. Inst., 31, 193 (2007). Materials Science "Computer simulations of the mechanical properties and behavior of amorphous and nano-filled polymers"; R Simoes, JC Viana, GR Dias, AM Cunha, W Brostow; presented at ICMAT 2005 & IUMRS-ICAM 2005, Singapore; June 2005. Mathematics "Measures of Clustering in Systems of Overlapping Particles", J. Quintanilla, in submission, 2004. Physics "Application of the hyperspherical hidden-crossing method to positronium formation in positron-lithium collisions", S. J. Ward and J. Shertzer, Phys. Rev. A vol. 68, 032720 (2003). "Effect of the Core Polarization Term on Ps Formation in Low-Energy e+-Li Collisions", S. J. Ward and J. Shertzer, Nucl. Instr. and Meth. in Phys. Res. B vol. 221, 206 (2004). "Positronium Formation Cross Section for Positron-Lithium Collisions", S. J. Ward and J. Shertzer, submitted to Nucl. Instr. and Meth. in Phys. Res. B. "Effect of Polarization on Photodetachment Thresholds", J. Sandström, G. Haeffler, I. Kiyan, U. Berzinsh, D. Hanstorp, D. J. Pegg, J.C. Hunnel and S.J.Ward, Phys. Rev. A vol. 70, 052707 (2004). Political Science Brandt, Patrick and Christina J. Schneider. 2004. "What's the Size? Does it have any Power? Questions about Hypothesis Tests in Selection Models." Prepared for the Annual Meeting of the Midwest Political Science Association, April 15-18, 2004, Chicago, Illinois.

Last updated on March 3, 2008 by Philip Baczewski