Physical & Computational Sciences
Pacific Northwest National Laboratory
PO Box 999
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).
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
- 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
- Bakule P, DG Fleming, O Sukhorukov, K Ishida, F Pratt, T Momose, E Torikai, SL Mielke, BC Garrett, KA Peterson, GC Schatz, and DG Truhlar. 2012. "State-Selected Reaction of Muonium with Vibrationally Excited H2." Journal of Physical Chemistry Letters 3(19):2755-2760. doi:10.1021/jz3011496
- 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.
- 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
- 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
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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.
- 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).
- 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
- 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.
- 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.
- 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.
- 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, 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.
- 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
- Kathmann SM, GK Schenter, and BC Garrett. 2005. "Ion-Induced Nucleation: The Importance of Chemistry." Physical Review Letters 94(11):116104.
- 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.
- 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
- 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.
- 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.
- 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.