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Bruce Garrett

Physical & Computational Sciences
Pacific Northwest National Laboratory
PO Box 999
MSIN: K9-90
Richland, WA 99352


Dr. Bruce Garrett is responsible for planning and performance of the fundamental chemical sciences programs at Pacific Northwest National Laboratory (PNNL). In this role, he represents PNNL’s research programs in chemical sciences and manages proposal submissions to the Chemical Sciences, Geosciences, and Biosciences Division in the Department of Energy Office of Science’s Office of Basic Energy Sciences.

Dr. Garrett’s research contributions are in the field of theoretical physical chemistry. His major research accomplishments are in reaction rate theory, including the development of theoretical methods for predicting chemical reactions rates important in energy and environmental applications. This research was essential to developing 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 over the last 25 years has been to extend these methods to treat chemical reactions in condensed phase and interfacial systems. More recently, his research advanced molecular theories to describe gas-to-particle nucleation kinetics and provide understanding of the molecular-level structure and energetics of liquid interfaces that are important in describing molecular transfer between phases.

Dr. Garrett has authored or co-authored more than 200 journal articles and book chapters (h-index~60). He was honored in 2016 with a Festschrift of the Journal of Physical Chemistry B.

History Before joining PNNL in 1989, Dr. Garrett co-founded Chemical Dynamics Corporation where he conducted fundamental research. At PNNL, he was Technical Group Leader for Molecular Theory & Modeling from 1989 to 2002, Associate Director, Molecular Interactions & Transformations from 2002 to 2005, Physical Sciences Division Director from 2005 to 2015, and is currently the Chief Scientist, Chemical Sciences. He became a Laboratory Fellow at PNNL in 1994.

Education and Credentials

  • Ph.D., Chemistry, University of California-Berkeley
  • B.S., Chemistry, University of California-Irvine

Affiliations and Professional Service

  • American Chemical Society member
  • American Physical Society (APS) member
  • American Association for the Advancement of Science member
  • Sigma Xi member
  • Secretary/Treasurer of the APS Division of Chemical Physics, 2001-2007

Awards and Recognitions

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

PNNL Publications


  • Mielke SL, BC Garrett, DG Fleming, and DG Truhlar. 2015. "Zero-point energy, tunneling, and vibrational adiabaticity in the Mu + H2 reaction." Molecular Physics 113(2):160-175.  doi:10.1080/00268976.2014.951416



  • 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 WorkshopPNNL-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


  • 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


  • 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. 
  • 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. 
  • 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. 


  • 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. 


  • Garrett BC. 2007. Pacific Northwest National Laboratory Catalysis Highlights for FY2007PNNL-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) 
  • 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. 
  • 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). 
  • 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. 


  • 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 TropospherePNNL-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 GroundwaterPNNL-16064, Pacific Northwest National Laboratory, Richland, WA. 


  • 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. 


  • 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. 


  • 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. 


  • 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 GroundwaterPNNL-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 TropospherePNNL-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. 


  • 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 2000PNNL-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. 


  • 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. 


  • 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. 


  • 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. 

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