RESEARCH PUBLICATIONS

A.  Articles Based on Research at Macalester College

(* indicates Macalester undergraduate co-author)

1.         “Electronic Structure of TaO and its Hyperfine Structure.” Kara J. Manke,* Tyson R. Vervoort,* Keith T. Kuwata, and Thomas D. Varberg, Journal of Chemical Physics 2008, 128, 104302/1-104302/6.

2.         “Quantum Chemical and RRKM/Master Equation Studies of Isoprene Ozonolysis: Methacrolein and Methacrolein Oxide.” Keith T. Kuwata and Lukas C. Valin,* Chemical Physics Letters 2008, 451, 186-191.

3.          “Computational Studies of Intramolecular Hydrogen Atom Transfers in the b-Hydroxyethylperoxy and b-Hydroxyethoxy Radicals.” Keith T. Kuwata, Theodore S. Dibble, Emily Sliz,* and Erin B. Petersen,* Journal of Physical Chemistry A 2007, 111, 5032-5042.

4.         “Quantum Chemical and Master Equation Studies of the Methyl Vinyl Carbonyl Oxides Formed in Isoprene Ozonolysis.” Keith T. Kuwata, Lukas C. Valin,* and Amber D. Converse,*   Journal of Physical Chemistry A 2005, 109, 10710-10725.


5.         “Theoretical Studies of the Reaction of Hydroperoxy Radicals (HO2) with Ethyl Peroxy (CH3CH2O2), Acetyl Peroxy (CH3C(O)O2), and Acetonyl Peroxy (CH3C(O)CH2O2) Radicals.” Alam S. Hasson, Keith T. Kuwata, Manuel C. Arroyo, and Erin B. Petersen,* Journal of Photochemistry and Photobiology A: Photochemistry 2005, 176, 218-230.

6.         “Quantum Chemical and Master Equation Simulations of the Oxidation and Isomerization of Vinoxy Radicals.” Keith T. Kuwata, Alam S. Hasson, Ray V. Dickinson, Erin B. Petersen,* and Lukas C. Valin,* Journal of Physical Chemistry A 2005, 109, 2514-2524. 

7.         “Computational Studies of the Chemistry of Syn Acetaldehyde Oxide.” Keith T. Kuwata, Kristen L. Templeton,* and Alam S. Hasson, Journal of Physical Chemistry A 2003, 107, 11525-11532. 

8.         “A Comparative Study of Interatomic Potentials for Copper and Aluminum Gas Phase Sputter Atom Transport Simulations.”  Keith T. Kuwata, Rachel I. Erickson,* and James R. Doyle, Nuclear Instruments and Methods in Physics Research B 2003, 201, 566-570. 

9.         “Reaction of Criegee Intermediates with Water Vapor – An Additional Source of OH Radicals in Alkene Ozonolysis?”  Alam S. Hasson, Myeong Y. Chung, Keith T. Kuwata, Amber D. Converse,* Debra Krohn, and Suzanne E. Paulson, Journal of Physical Chemistry A 2003, 107, 6176-6182. 

 

B.  Articles Based on Postdoctoral Research

10.     “Mechanism of Ene Reactions of Singlet Oxygen.  A Two-Step No-Intermediate Mechanism.”  Daniel A. Singleton, Chao Hang, Michael J. Szymanski, Matthew P. Meyer, Andrew G. Leach, Keith T. Kuwata, Jenny S. Chen, Alexander Greer, Christopher S. Foote, and K. N. Houk, Journal of the American Chemical Society 2003, 125, 1319-1328. 

11.     “Conformation-Dependent State Selectivity in O-O Cleavage of ONOONO: An ‘Inorganic Cope Rearrangement’ Helps Explain the Observed Negative Activation Energy in the Oxidation of Nitric Oxide by Dioxygen.”  Leif P. Olson, Keith T. Kuwata, Michael D. Bartberger, and K. N. Houk, Journal of the American Chemical Society 2002, 124, 9469-9475. 

12.      “Production of Stabilized Criegee Intermediates and Peroxides in the Gas Phase Ozonolysis of Alkenes:  2.  Asymmetric and Biogenic Alkenes.” Alam S. Hasson, Andy W. Ho, Keith T. Kuwata, and Suzanne E. Paulson, Journal of Geophysical Research 2001, 106, 34143-34153. 

13.      “The Pressure Dependence of the OH Radical Yield from Ozone-Alkene Reactions.” Jill D. Fenske, Alam S. Hasson, Suzanne E. Paulson, Keith T. Kuwata, Andy Ho, and K. N. Houk, Journal of Physical Chemistry A 2000, 104, 7821-7833.

14.      “OH Radical Yields from the Ozone Reaction with Cycloalkenes.”  Jill D. Fenske, Keith T. Kuwata, K. N. Houk, and Suzanne E. Paulson, Journal of Physical Chemistry A 2000, 104, 7246-7254. 

 

C.  Articles Based on Graduate and Undergraduate Research

15.     “Description of the Valence Molecular Orbitals of ClONO2 from He(I) Photoelectron Spectroscopy and Ab Initio Calculations.”  Matthew S. Johnson, Keith T. Kuwata, and Mitchio Okumura, Asian Chemistry Letters 2003, 7, 21-29. 

16.      “Vibrational Spectroscopy of the Cl¾(H2O)n Anionic Clusters, n = 1-5.”  Jong-Ho Choi, Keith T. Kuwata, Yi-Bin Cao, and Mitchio Okumura, Journal of Physical Chemistry A 1998, 102, 503-507.

17.      “Protonation of Chlorine Nitrate and Nitric Acid: Identification of Isomers by Vibrational Spectroscopy.”  Jong-Ho Choi, Keith T. Kuwata, Yi-Bin Cao, Bernd-Michael Haas, and Mitchio Okumura, Journal of Physical Chemistry A 1997, 101, 6753-6760.

18.      “Vibrational Spectroscopy of I¾(H2O)n.”  Matthew S. Johnson, Keith T. Kuwata, Chi-Kin Wong, and Mitchio Okumura, Chemical Physics Letters 1996, 260, 551-557.

19.      “Reactions of Chloride Ions with Chlorine Nitrate and Its Implications for Stratospheric Chemistry.”  Bernd-Michael Haas, Kevin C. Crellin, Keith T. Kuwata, and Mitchio Okumura, Journal of Physical Chemistry 1994, 98, 6740-6745.

20.      “Vibrational Spectroscopy of NO+(H2O)n: Evidence for the Intracluster Reaction NO+(H2O)n ® H3O+(H2O)n-2(HONO) at n ³ 4.”  Jong-Ho Choi, Keith T. Kuwata, Bernd-Michael Haas, Yibin Cao, Matthew S. Johnson, and Mitchio Okumura,  Journal of Chemical Physics 1994, 100, 7153-7165.

21.      “Chlorophyll Fluorescence Measurements to Assess the Competition of Substituted Anthraquinones for the QB Binding Site.”  Kerry K. Karukstis, Martin A. Berliner, Christopher J. Jewell, and Keith T. Kuwata, Biochimica et Biophysica Acta 1990, 1020, 163-168. 

22.      “Analysis of p Charge Distribution in Substituted Anthraquinones to Assess Affinity for the QB Binding Site.”  Kerry K. Karukstis, Martin A. Berliner, and Keith T. Kuwata, Biochimica et Biophysica Acta 1990, 1020, 169-175.