Staff information

Biography

Bruce Garrett, Ph.D., is responsible for the leadership, management, and operations of the Chemical and Materials Sciences Division at Pacific Northwest National Laboratory. The focus of research in the division is on developing tools and understanding required to control chemical and physical processes in condensed phases and at complex interfaces. As the primary point of contact for the Chemical Sciences, Geosciences, and Biosciences Division in the Office of Basic Energy Sciences, Dr. Garrett represents PNNL's research programs and capabilities in fundamental chemical sciences and manages proposal submissions to this office.

Dr. Garrett has been involved in research in the field of theoretical physical chemistry since the late 1970s. His major research accomplishments have been in the area of reaction rate theory, including the development of theoretical methods for predicting rates of chemical reactions. This research contributed to the development of variational transition state theory into a practical, reliable method for including important quantum mechanical effects into calculations of rate constants for gas-phase chemical reactions. Dr. Garrett's research focus in the last several years has been to extend these methods to treat chemical reactions in condensed phase and interfacial systems. His current research interests include developing theoretical methods for including the effects of molecular environment (liquids, solids, and interfaces) on the rates of chemical reaction, advancing molecular theories to describe the kinetics of gas-to-particle nucleation, and understanding the molecular-level structure and energetics of liquid interfaces that will allow a detailed description of the transfer of molecules between phases.

Before joining PNNL in 1989, Dr. Garrett co-founded Chemical Dynamics Corporation where he managed and conducted fundamental research. At PNNL, he was Technical Group Leader for Molecular Theory & Modeling from 1989 to 2002, and Associate Director for Molecular Interactions & Transformations from 2002 to 2005, before becoming Director of the Chemical and Materials Sciences Division.

Research Interests

• Chemical Reaction Rate Theory: Development of theoretical methods for predicting rates of chemical reactions that are important for energy and environmental applications. In particular, study the effects of molecular environment (liquids, solids, and interfaces) on chemical reaction rates.
• Homogeneous Vapor-to-Liquid Nucleation: Development of molecular theories to describe the kinetics of gas-to-liquid nucleation important in the atmosphere.
• Vapor-to-Liquid Mass Transfer: Development of a molecular-level understanding of the structure and energetics of interfaces and how they affect the transfer of solute molecules between phases.

Education and Credentials

• Postdoctoral fellow, University of Minnesota
• Ph.D., Chemistry, University of California, Berkeley
• B.S., Chemistry, University of California, Irvine

Affiliations and Professional Service

• Secretary/Treasurer of the Division of Chemical Physics, American Physical Society, 2001-2007
• Member, American Chemical Society
• Member, Sigma Xi

Awards and Recognitions

• Fellow, Royal Society of Chemistry, UK
• Advisory Editor, Journal of Theoretical Chemistry Accounts
• Fellow, American Association for the Advancement of Science
• Fellow, American Physical Society
• Laboratory Fellow at Pacific Northwest National Laboratory

PNNL Publications

2012

• Dixon DA, M Dupuis, BC Garrett, JB Neaton, C Plata, MA Tarr, JF Tomb, and JT Golab. 2012. Harnessing the Department of Energy's High-Performance Computing Expertise to Strengthen the U.S. Chemical Enterprise. PNNL-20896, Pacific Northwest National Laboratory, Richland, WA. 

2011

• Campbell CT, AK Datye, GA Henkelman, RF Lobo, WF Schneider, LD Spicer, WT Tysoe, JM Vohs, DR Baer, DW Hoyt, S Thevuthasan, KT Mueller, CM Wang, NM Washton, I Lyubinetsky, RG Teller, A Andersen, N Govind, K Kowalski, BC Kabius, H Wang, AA Campbell, WA Shelton, EJ Bylaska, CHF Peden, Y Wang, DL King, MA Henderson, RJ Rousseau, J Szanyi, Z Dohnalek, D Mei, BC Garrett, D Ray, JH Futrell, J Laskin, DL DuBois, LR Kuprat, and C Plata. 2011. EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop. PNNL-20426, Pacific Northwest National Laboratory, Richland, WA. 
• Fleming DG, DJ Arseneau, O Sukhorukov, JH Brewer, SL Mielke, DG Truhlar, GC Schatz, BC Garrett, and KA Peterson. 2011. "Kinetics of the Reaction of the Heaviest Hydrogen Atom with H2, the 4Heµ + H2 -> 4Heµ? + H Reaction: Experiments, Accurate Quantal Calculations, and Variational Transition State Theory, including Kinetic Isotope Effects for a Factor of 36.1 in Isotopic Mass." Journal of Chemical Physics 135(18):Article No: 184310.  doi:10.1063/1.3657440
• Fleming DG, DJ Arseneau, O Sukhorukov, JH Brewer, SL Mielke, GC Schatz, BC Garrett, KA Peterson, and DG Truhlar. 2011. "Kinetic Isotope Effects for the Reactions of Muonic Helium and Muonium with H2." Science 331(6016 ):448-450.  doi:10.1126/science.1199421
• Wang D, M Valiev, and BC Garrett. 2011. "CH2Cl2 and OH- Reaction in Aqueous Solution: A Combined Quantum Mechanical and Molecular Mechanics Study." Journal of Physical Chemistry A 115(8):1380-1384.  doi:10.1021/jp109287r

2010

• Kolb CE, RA Cox, JPD Abbatt, M Ammann, EJ Davis, DJ Donaldson, BC Garrett, C George, T Griffiths, DR Hanson, M Kulmala, G McFiggans, U Poschl, I Riipinen, M Rossi, Y Rudich, PE Wagner, PJ Winkler, DR Worsnop, and CD O'Dowd. 2010. "An Overview of Current Issues in the Uptake of Atmospheric Trace Gasses by Aerosols and Clouds." Atmospheric Chemistry and Physics 10(21):10561-10605.  doi:10.5194/acp-10-10561-2010

2009

• Kathmann SM, GK Schenter, BC Garrett, B Chen, and JI Siepmann. 2009. "Thermodynamics and Kinetics of Nanoclusters Controlling Gas-to-Particle Nucleation." Journal of Physical Chemistry C 113(24):10354-10370. 
• Arseneau DJ, DG Fleming, O Sukhorukov, JH Brewer, BC Garrett, and DG Truhlar. 2009. "The muonic He atom and a preliminary study of the He-4 mu + H-2 reaction ." Physica B Condensed Matter 404(5-7):946-949. 
• Du S, JS Francisco, GK Schenter, and BC Garrett. 2009. "Interaction of C1O radical with liquid water." Journal of the American Chemical Society 131(41):14778-14785. 
• Mielke SL, D Schwenke, GC Schatz, BC Garrett, and KA Peterson. 2009. "Functional Representation for the Born-Oppenheimer Diagonal Correction and Born-Huang Adiabatic Potential Energy Surfaces for Isotopomers of H3." Journal of Physical Chemistry A 113(16):4479-4488. 
• Valiev M, R D'Auria, DJ Tobias, and BC Garrett. 2009. "Interactions of Cl- and OH Radical in Aqueous Solution." Journal of Physical Chemistry A 113(31):8823-8825. 

2008

• Kathmann SM, BJ Palmer, GK Schenter, and BC Garrett. 2008. "Activation Energies and Potentials of Mean Force for Water Cluster Evaporation." Journal of Chemical Physics 128(6):Art. No. 064306.  doi:10.1063/1.2837282
• Kathmann SM, GK Schenter, and BC Garrett. 2008. "The Impact of Molecular Interactions on Atmospheric Aerosol Radiative Forcing." Advances in Quantum Chemistry 55:429-447.  doi:10.1016/S0065-3276(07)00220-1
• Kathmann SM, GK Schenter, and BC Garrett. 2008. "The Impact of Molecular Interactions on Atmospheric Aerosol Radiative Forcing." Chapter 20 in Applications of Theoretical Methods to Atmospheric Science, Advances in Quantum Chemistry, vol. 55, ed. M Goodsite, M Johnson, J Sabin and E Brandas, pp. 429-447.  Academic Press, Burlington, MA. 
• Chang DT, GK Schenter, and BC Garrett. 2008. "Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters." Journal of Chemical Physics 128(16):119-137 (Art. no. 164111).  doi:10.1063/1.2905230
• Du S, JS Francisco, GK Schenter, and BC Garrett. 2008. "Many-Body Decomposition of the Binding Energies for OH·(H2O)2 and OH·(H2O)3 Complexes." Journal of Chemical Physics 128(8):Art. No. 084307.  doi:10.1063/1.2828522
• Garrett BC, RG Tonkyn, and NB Avery. 2008. 2008 Summer Research Institute Interfacial and Condensed Phase Chemical Physics Annual Report . PNNL-18160, Pacific Northwest National Laboratory, Richland, WA. 
• Morita A, and BC Garrett. 2008. "Molecular Theory of Mass Transfer Kinetics and Dynamics at Gas/Water Interface." Fluid Dynamics Research 40(7-8):459-473. 

2007

• Garrett BC. 2007. Pacific Northwest National Laboratory Catalysis Highlights for FY2007. PNNL-17108, Pacific Northwest National Laboratory, Richland, WA. 
• Kathmann SM, GK Schenter, and BC Garrett. 2007. "Comment on "Quantum Nature of the Sign Preference in Ion-Induced Nucleation"." Physical Review Letters 98(10):Art.no.109603. 
• Kathmann SM, GK Schenter, and BC Garrett. 2007. "The Critical Role of Anharmonicity in Aqueous Ionic Clusters Relevant to Nucleation." Journal of Physical Chemistry C 111(13):4977-4983. 
• Du S, JS Francisco, GK Schenter, and BC Garrett. 2007. "Ab initio and analytical intermolecular potential for ClO-H2O." Journal of Chemical Physics 126(11):146-155.  doi:10.1063/1.2566537
• Fernandez-Ramos A, BA Ellingson, BC Garrett, and DG Truhlar. 2007. "Variational Transition State Theory with Multidimensional Tunneling." Chapter 3 in Reviews in Computational Chemistry, vol. 23, ed. Kenneth B. Lipkowitz, Thomas R. Cundari, pp. 125-232.  Wiley-VCH, Hoboken, NJ. 
• Truhlar DG, and BC Garrett. 2007. "Variational Transition State Theory in the Treatment of Hydrogen Transfer Reactions." Chapter 27 in Hydrogen-Transfer Reactions, vol. 2, ed. JT Hynes, JP Klinman, H-H Limbach, RL Schowen, pp. 833-874.  WILEY-VCH, Weinheim, Germany. 
• Valiev M, BC Garrett, MK Tsai, K Kowalski, SM Kathmann, GK Schenter, and M Dupuis. 2007. "Hybrid Approach for Free Energy Calculations with High-Level Methods: Application to the S(N)2 Reaction of CHCl3 and OH- in Water." Journal of Chemical Physics 127(5):51102 (1-4). 

2006

• Dang LX, TM Chang, M Roeselova, BC Garrett, and DJ Tobias. 2006. "On NO3-H2O interactions in aqueous solutions and at interfaces." Journal of Chemical Physics 124(6):066101 (3).  doi:10:1063/1.2171375
• Garrett BC, GK Schenter, and A Morita. 2006. "Molecular simulations of the transport of molecules across the liquid/vapor interface of water." Chemical Reviews 106(4):1355-1374. 
• Du S, J Francisco, GK Schenter, TD Iordanov, BC Garrett, M Dupuis, and J Li. 2006. "The OH Radical-H2O Molecular Interaction Potential." Journal of Chemical Physics 124:224318 (15).  doi:10.1063/1.2200701
• Francisco JS, SM Kathmann, GK Schenter, LX Dang, SS Xantheas, BC Garrett, S Du, DA Dixon, R Bianco, S Wang, JT Hynes, A Morita, and KA Peterson. 2006. A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere. PNNL-15772, Pacific Northwest National Laboratory, Richland, WA. 
• Iordanov TD, GK Schenter, and BC Garrett. 2006. "Sensitivity analysis of thermodynamic properties of liquid water: A General Approach to Improve Empirical Potentials." Journal of Physical Chemistry A 110(2):762-771. 
• Truhlar DG, C Cramer, J Gao, BC Garrett, M Dupuis, TP Straatsma, K Morokuma, TH Dunning, JR, YA Borisov, EE Arcia, and JS Thompson. 2006. Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater. PNNL-16064, Pacific Northwest National Laboratory, Richland, WA. 

2005

• Garrett BC, and DG Truhlar. 2005. "Variational transition state theory." Chapter 5 in Theory and Applications of Computational Chemistry: The First 40 Years, ed. C. Dykstra, G. Frenking, K. Kim and G. Scuseria, pp. 84-87.  Elsevier Science, Amsterdam, Netherlands. 
• Kathmann SM, GK Schenter, and BC Garrett. 2005. "Ion-Induced Nucleation: The Importance of Chemistry." Physical Review Letters 94(11):116104. 
• Borisov YA, BC Garrett, VA Mazunov, and YS Nekrasov. 2005. "DFT calculations for the structure and properties of polychlorodibenzo-para-dioxine anion-radicals." Journal of Structural Chemistry 46(4):591-595. 
• Garrett BC, DA Dixon, DM Camaioni, DM Chipman, MA Johnson, CD Jonah, GA Kimmel, JH Miller, T Rescigno, PJ Rossky, SS Xantheas, SD Colson, AH Laufer, D Ray, PF Barbara, DM Bartels, KH Bowen, KH Becker, SE Bradforth, I Carmichael, JV Coe, LR Corrales, JP Cowin, M Dupuis, KB Eisenthal, JA Franz, MS Gutowski, KD Jordon, BD Kay, JA La Verne, SV Lymar, TE Madey, CW Mccurdy, D Meisel, S Mukamel, AR Nilsson, TM Orlando, NG Petrik, SM Pimblott, JR Rustad, GK Schenter, SJ Singer, A Tokmakoff, LS Wang, C Wittig, and TS Zwier. 2005. "Role of Water in Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances." Chemical Reviews 105(1):355-389.  doi:10.1021/cr030453x
• Vieceli JS, M Roeselova, N Potter, LX Dang, BC Garrett, and DJ Tobias. 2005. "Molecular dynamics simulations of atmospheric oxidants at the air--water interface:Solvation and Accommodation of OH and O3." Journal of Physical Chemistry B 109(33):15876-15892. 

2004

• Dang LX, and BC Garrett. 2004. " Molecular mechanism of water and ammonia uptake by the liquid/vapor interface of water ." Chemical Physics Letters 385(3-4):309-313. 
• Garrett BC. 2004. "Ions at the Air/Water Interface." Science 303(5661):1146-1147. 
• Kathmann SM, GK Schenter, and BC Garrett. 2004. "Multicomponent Dynamical Nucleation Theory And Sensitivity Analysis ." Journal of Chemical Physics 120(19):9133-9141. 
• Roeselova M, JS Vieceli, LX Dang, BC Garrett, and DJ Tobias. 2004. "Hydroxyl radical at the air-water interface." Journal of the American Chemical Society 126(50):16308-16309. 

2003

• Dupuis M, GK Schenter, BC Garrett, and EE Arcia. 2003. "Potentials of Mean Force With Ab Initio Mixed Hamiltonian Models of Solvation ." Journal of Molecular Structure - Theochem 632(1-3):173-183. 
• Borisov YA, BC Garrett, YA Kobanovskii, IV Bilera, and NN Buravtsev. 2003. "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(1-3):212-216.  doi:10.1023/A:1025778018991
• Garrett BC, SM Kathmann, and GK Schenter. 2003. "Thermochemistry and kinetics of evaporation and condensation for small water clusters." Chapter 2 in Water in Confining Geometries, ed. V. Buch and J. P. Devlin, pp. 25-51.  Springer-Verlag, New York, NY. 
• Mielke SL, KA Peterson, D Schwenke, BC Garrett, DG Truhlar, JV Michael, MC Su, and JW Sutherland. 2003. "H + H2 Thermal Reaction: A Convergence of Theory and Experiment ." Physical Review Letters 91(6):Art. No. 063201.  doi:10.1103/PhysRevLett.91.063201
• Mielke SL, KA Peterson, D Schwenke, BC Garrett, DG Truhlar, JV Michael, MC Su, and JW Sutherland. 2003. "H + H2 thermal reaction: A convergence of theory and experiment." Physical Review Letters 91(6):Art. No. 063201. 
• Schenter GK, BC Garrett, and DG Truhlar. 2003. "Generalized Transition State Theory in Terms of the Potential of Mean Force." Journal of Chemical Physics 119(12):5828-5833.  doi:10.1063/1.1597477
• Truhlar DG, and BC Garrett. 2003. "Reduced Mass in the One-Dimensional Treatment of Tunneling." Journal of Physical Chemistry A 107(19):4006-4007. 

2002

• Kathmann SM, GK Schenter, and BC Garrett. 2002. "Understanding the Sensitivity of Nucleation Kinetics: A Case Study on Water." Journal of Chemical Physics 116(12):5046-5057. 
• Garrett BC, EE Arcia, YA Borisov, C Cramer, TH Dunning, Jr, M Dupuis, J Gao, K Morokuma, TP Straatsma, JC Thompson, and DG Truhlar. 2002. Chemical Fate of Contaminants in the Environment: Chlorinated Hydrocarbons in the Groundwater. PNNL-14010, Pacific Northwest National Laboratory, Richland, WA. 
• Garrett BC, R Bianco, LX Dang, DA Dixon, M Dupuis, J Francisco, B Gertner, JT Hynes, SM Kathmann, TJ Lee, A Morita, KA Peterson, GK Schenter, JH Seinfeld, and SS Xantheas. 2002. A Computational Approach to Understanding Oxidant Chemistry and Aerosol Formation in the Troposphere. PNNL-14009, Pacific Northwest National Laboratory, Richland, WA. 
• Mielke SL, BC Garrett, and KA Peterson. 2002. "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(10):4142-4161. 
• Schenter GK, SM Kathmann, and BC Garrett. 2002. "Dynamical benchmarks of the nucleation kinetics of water." Journal of Chemical Physics 116(10):4275-4280. 
• Schenter GK, SM Kathmann, and BC Garrett. 2002. "Equilibrium Constant for Water Dimerization: Analysis of the Partition Function for a Weakly Bound System." Journal of Physical Chemistry A 106(8):1557-1566. 

2001

• Borisov YA, EE Arcia, SL Mielke, BC Garrett, and TH Dunning, Jr. 2001. "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(32):7724-7736. 
• Dixon DA, BC Garrett, T Straatsma, DR Jones, RS Studham, RJ Harrison, and JA Nichols. 2001. Theory, Modeling and Simulation Annual Report 2000. PNNL-13667, Pacific Northwest National Laboratory, Richland, WA. 
• Mcrae R, GK Schenter, BC Garrett, Z Svetlicic, and DG Truhlar. 2001. "Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent." Journal of Chemical Physics 115:8460-8480. 
• Skokov S, S Zou, JM Bowman, TC Allison, DG Truhlar, Y Lin, B Ramachandran, BC Garrett, and BJ Lynch. 2001. "Thermal and State-Selected Rate Coefficients for the O(3P) + HCI Reaction and New Calculations of the Barrier Height and Width." Journal of Physical Chemistry A 105:2298. 

2000

• Garrett BC. 2000. "Perspective on "The Transition State Method" by E. Wigner [Trans.Faraday Soc. 34, 29-41 (1938)]." Theoretical Chemistry Accounts 103(3-4):200-204. 
• Kathmann SM, GK Schenter, and BC Garrett. 2000. "Dynamical Nucleation Theory." In Nuclation and Atmospheric Aerosols 2000: 15th International Conference, AIP Conference Proceedings, vol. 534, no. 2000, ed. B. Hale and M. Kulmala, pp. 197-200.  Nucleation and atmospheric Aerosols, Melville, NY. 
• Kathmann SM, GK Schenter, and BC Garrett. 2000. "Dynamical Nucleation Theory." In Nucleation and Atmospheric Aerosols 2000: 15th International Conference. AIP Conference Proceedings, vol. 534, pp. 1997-2000.  American Institute of Physics, Melville, NY. 
• Feller DF, M Dupuis, and BC Garrett. 2000. "Barrier for the H2CO --> H2 + CO reaction: A discrepancy between high-level electronic structure calculations and experiment." Journal of Chemical Physics 113(1):218-226. 
• Schenter GK, BC Garrett, and GA Voth. 2000. "The Quantum Vibrational Dynamics of Cl-(H2O)n Clusters." Journal of Chemical Physics 113(13):5171-5178. 
• Truhlar DG, and BC Garrett. 2000. "Multidimensional Transition State Theory and the Validity of Grote-Hynes Theory." Journal of Physical Chemistry B 104(5):1069-1072. 

1999

• Kathmann SM, GK Schenter, and BC Garrett. 1999. "Dynamical Nucleation Theory: Calculation of Condenstion Rate Constants for Small Water Clusters." Journal of Chemical Physics 111(10):4688-4697. 
• Garrett BC. 1999. "Variational Transition State Theory Methods for Calculating Reaction Rate Constants in Gas and Condensed Phases." In Preprints of Symposia 218th ACS National Meeting: August 22-26, 1999, New Orleans, LA, vol. 44, no. 3, pp. 449-451.  Americal Chemical Society, Washington, DC. 
• Borisov YA, BC Garrett, and DF Feller. 1999. "Ab Initio Study of the Wolff Rearrangement of C6H40 Intermediate in the Gas Phase." Russian Chemical Bulletin 48(9):1642-1646. 
• Mielke SL, BC Garrett, and KA Peterson. 1999. "The Utility of Many-Body Decompositions for the Accurate Basis Set Extrapolation of Ab Inito Data." Journal of Chemical Physics 111(9):3806-3811. 
• Schenter GK, SM Kathmann, and BC Garrett. 1999. "Variational Transition State Theory of Vapor Phase Nucleation." Journal of Chemical Physics 110(16):7951-7959. 
• Schenter GK, SM Kathmann, and BC Garrett. 1999. "Dynamical Nucleation Theory: A New Molecular Approach to Vapor-Liquid Nucleation." Physical Review Letters 82(17):3484-3487. 
• Taylor RS, and BC Garrett. 1999. "Accommodation of Alcohols by the Liquid/Vapor Interface of Water: Molecular Dynamics Study." Journal of Physical Chemistry B 103(5):844-851. 

1998

• Schenter GK, BC Garrett, H Gai, and LX Dang. 1998. "Comparison of Classical and Quantum Statistical Mechanical Simulations of Aqueous Ionic Clusters." In Advances in Classical Trajectory Methods, Volume 3: Comparisons of classical and quantum dynamics , ed. William L. Hase, pp. 1-33.  JAI Press, Inc., Stamford, CT.