Bruce C Garrett

Director, Chemical Sciences Division

P.O. Box 999, K9-90
Richland, WA 99352
USA

E-mail: bruce.garrett@pnl.gov
Phone: (509) 372-6344
Fax: (509) 375-6776
URL: http://emslbios.pnl.gov/id/garrett_bc

Organization

Fundamental and Computational Sciences Directorate

Current Activities and Projects

• Extension of variational transition state theory to treat solvent effects on chemical reactions.


• Dynamical Nucleation Theory: a molecular approach to multi-component homogeneous vapor-to-liquid nucleation.


• Development of potentials for interaction of radical species such as OH with water.

Research Interests

Chemical Reaction Rate Theory: Development of theoretical methods for predicting rates of chemical reactions that are important in the environment. In particular, study the effects of molecular environment (liquids, solids, and interfaces) on chemical reaction rates.

Interphase Mass Transfer: Development of a molecular-level understanding of the structure and energetics of interfaces and how they effect the transfer of solute molecules between phases.

Homogeneous Vapor-to-Liquid Nucleation: Development of molecular theories to describe the kinetics of gas-to-liquid nucleation important in the atmosphere.

Past Experience

Prior to joining the EMSL, Dr. Garrett was co-founder and research scientist of Chemical Dynamics Corporation (1980-1989) and a research scientist in the Chemical Physics Group at Battelle Columbus Labs (1979-1980).

Education

Dr. Garrett obtained his Ph.D. from the University of California, Berkeley, in 1977 and was a postdoctoral fellow at the University of Minnesota from 1977-1979.

Awards, Honors, & Appointments

Promoted to Laboratory Fellow at Pacific Northwest National Laboratory in June 1994.

Fellow of the American Physical Society, 1999

Fellow of the American Association for the Advancement of Science, 2004

Secretary/Treasurer of the Division of Chemical Physics, American Physical Society, 2001-2007.

Publications (2000 - Present)

• D. Feller, M. Dupuis and B. C. Garrett, "Barrier for the H₂CO → H₂ + CO Reaction: A Discrepancy between High-Level Electronic Structure Calculations and Experiment", Journal of Chemical Physics 113, 218-226 (2000).



• G. K. Schenter, B. C. Garrett and G. A. Voth, "The Quantum Vibrational Dynamics of Cl^-(H₂O)n Clusters", Journal of Chemical Physics 113, 5171-5178 (2000).



• D. G. Truhlar and B. C. Garrett, "Multidimensional Transition State Theory and the Validity of Grote-Hynes Theory", Journal of Physical Chemistry B 104, 1069-1072 (2000).



• S. M. Kathmann, G. K. Schenter and B. C. Garrett, "Dynamical Nucleation Theory", Nucleation and Atmospheric Aerosols 2000 534, 197-200 (2000).



• B. C. Garrett, S. M. Kathmann and G. K. Schenter, "Kinetics of Cluster Evaporation and Condensation Important in Homogeneous Vapor Phase Nucleation", Nucleation and Atmospheric Aerosols 2000 534, 201-204 (2000).



• B. C. Garrett, "Perspective on "The Transition State Method" Wigner E (1938) Trans Faraday Soc 34 : 29-41", Theoretical Chemistry Accounts 103, 200-204 (2000).



• R. P. McRae, G. K. Schenter, B. C. Garrett, Z. Svetlicic and D. G. Truhlar, "Variational Transition State Theory Evaluation of the Rate Constant for Proton Transfer in a Polar Solvent", Journal of Chemical Physics 115, 8460-8480 (2001).



• S. Skokov, S. L. Zou, J. M. Bowman, T. C. Allison, D. G. Truhlar, Y. J. Lin, B. Ramachandran, B. C. Garrett and B. J. Lynch, "Thermal and State-Selected Rate Coefficients for the O(³P) + HCl Reaction and New Calculations of the Barrier Height and Width", Journal of Physical Chemistry A 105, 2298-2307 (2001).



• Y. A. Borisov, E. E. Arcia, S. L. Mielke, B. C. Garrett and T. H. Dunning, Jr., "A Systematic Study of the Reactions of OH- with Chlorinated Methanes. 1. Benchmark Studies of the Gas-Phase Reactions", Journal of Physical Chemistry A 105, 7724-7736 (2001).



• G. K. Schenter, B. C. Garrett and D. G. Truhlar, "The Role of Collective Solvent Coordinates and Nonequilibrium Solvation in Charge Transfer Reactions", Journal of Physical Chemistry B 105, 9672-9685 (2001).



• R. J. Duchovic, Y. L. Volobuev, G. C. Lynch, D. G. Truhlar, T. C. Allison, A. F. Wagner, B. C. Garrett, and J. C. Corchado, "POTLIB 2001: A potential energy surface library for chemical systems", Computer Physics Communications 144, 169 (2002).



• S. L. Mielke, B. C. Garrett and K. A. Peterson, "A Hierarchical Family of Global Analytic Born-Oppenheimer Potential Energy Surfaces for the H + H₂ Reaction Ranging in Quality from Double-Zeta to the Complete Basis Set Limit", Journal of Chemical Physics 116, 4142-4161 (2002).



• G. K. Schenter, S. M. Kathmann and B. C. Garrett, "Dynamical Benchmarks of the Nucleation Kinetics of Water", Journal of Chemical Physics 116, 4275-4280 (2002).



• G. K. Schenter, S. M. Kathmann and B. C. Garrett, "Equilibrium Constant for Water Dimerization: Analysis of the Partition Function for a Weakly Bound System", Journal of Physical Chemistry A 106, 1557-1566 (2002).



• S. M. Kathmann, G. K. Schenter and B. C. Garrett, "Understanding the Sensitivity of Nucleation Kinetics: A Case Study on Water", Journal of Chemical Physics, 116, 5046-5057 (2002).



• Y. A. Borisov, B. C. Garrett, Y. A. Kolbanovskii, I. V. Bilera, and N. N. Buravtsev, "On the Relationship between the Enthalpy of Formation of Carbenes upon Cleavage of the Double Bond in Fluoroolefins and the Electron Density on the pi Bond: An ab initio Study", Doklady Physical Chemistry 392, 212 (2003).



• M. Dupuis, G. K. Schenter, B. G. Garrett, and E. E. Arcia, "Potentials of Mean Force with ab initio Mixed Hamiltonian Models of Solvation",Journal of Molecular Structure-Theochem 632, 173 (2003).



• B. C. Garrett, S. M. Kathmann, and G. K. Schenter, "Thermochemistry and Kinetics of Evaporation and Condensation for Small Water Clusters," in Water in Confining Geometries, edited by V. Buch and J. P. Devlin (Springer, Berlin, 2003), pp. 25.



• S. L. Mielke, K. A. Peterson, D. W. Schwenke, B. C. Garrett, D. G. Truhlar, J. V. Michael, M.-C. Su, and J. W. Sutherland, "H + H₂ Thermal Reaction: A Convergence of Theory and Experiment", Physical Review Letters 91, 063201 (2003).



• G. K. Schenter, B. C. Garrett, and D. G. Truhlar, "Generalized Transition State Theory in Terms of the Potential of Mean Force", Journal of Chemical Physics 119, 5828 (2003).



• D. G. Truhlar and B. C. Garrett, "Reduced Mass in the One-Dimensional Treatment of Tunneling", Journal of Physical Chemistry A 107, 4006 (2003).



• L. X. Dang and B. C. Garrett, "Molecular Mechanism of Water and Ammonia Uptake by the Liquid/Vapor Interface of Water", Chemical Physics Letters 385, 309 (2004).



• B. C. Garrett, "Ions at the Air/Water Interface", Science 303, 1146 (2004).



• S. M. Kathmann, G. K. Schenter, and B. C. Garrett, "Multicomponent Dynamical Nucleation Theory and Sensitivity Analysis", Journal of Chemical Physics 120, 9133-9141 (2004).



• S. M. Kathmann, G. K. Schenter, and B. C. Garrett, "Dynamical Nucleation Theory: Understanding the Role of Aqueous Contaminants," in Proceedings of the 16th International Conference on Nucleation and Atmospheric Aerosols, edited by M. Kulmala and M. Kasahara (Kyoto University Press, 2004), pp. 243-246.



• M. Roeselova, J. Vieceli, L. X. Dang, B. C. Garrett, and D. J. Tobias, "Hydroxyl Radical at the Air-Water Interface", Journal of the American Chemical Society 126, 16308-16309 (2004).



• B. C. Garrett, D. A. Dixon, D. M. Camaioni, D. M. Chipman, M. A. Johnson, C. D. Jonah, G. A. Kimmel, J. H. Miller, T. N. Rescigno, P. J. Rossky, S. S. Xantheas, S. D. Colson, A. H. Laufer, D. Ray, P. F. Barbara, D. M. Bartels, K. H. Becker, H. Bowen, S. E. Bradforth, I. Carmichael, J. V. Coe, L. R. Corrales, J. P. Cowin, M. Dupuis, K. B. Eisenthal, J. A. Franz, M. S. Gutowski, K. D. Jordan, B. D. Kay, J. A. LaVerne, S. V. Lymar, T. E. Madey, C. W. McCurdy, D. Meisel, S. Mukamel, A. R. Nilsson, T. M. Orlando, N. G. Petrik, S. M. Pimblott, J. R. Rustad, G. K. Schenter, S. J. Singer, A. Tokmakoff, L. S. Wang, C. Wittig, and T. S. Zwier, "Role of Water in Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances", Chemical Reviews 105, 355-389 (2005).



• J. Vieceli, M. Roeselova, N. Potter, L. X. Dang, B. C. Garrett, and D. J. Tobias, "Molecular Dynamics Simulations of Atmospheric Oxidants at the Air-Water Interface: Solvation and Accommodation of OH and O3", Journal of Physical Chemistry B 109, 15876-92 (2005).



• S. M. Kathmann, G. K. Schenter, and B. C. Garrett, "Ion-Induced Nucleation: The Importance of Chemistry", Physical Review Letters 94, art. no. 116104 (2005).



• B. C. Garrett and D. G. Truhlar, "Variational Transition State Theory", In Theory and Applications of Computational Chemistry: The First 40 Years, ed. C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria, (Elsevier, Amsterdam, 2005), pp. 67-87.



• T. D. Iordanov, G. K. Schenter, and B. C. Garrett, "Sensitivity Analysis of Thermodynamic Properties of Liquid Water: A General Approach to Improve Empirical Potentials", Journal of Physical Chemistry A 110, 762-71 (2006).



• L. X. Dang, T. M. Chang, M. Roeselova, B. C. Garrett, and D. J. Tobias, "On NO3- - H2O Interactions in Aqueous Solutions and at Interfaces", Journal of Chemical Physics 124, 066101 (2006).



• B. C. Garrett, G. K. Schenter, and A. Morita, "Molecular Simulations of the Transport of Molecules across the Liquid/Vapor Interface of Water", Chemical Reviews 106, 1355-74 (2006).