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Staff information


Gregory Schenter

Chemical Physics & Analysis
Laboratory Fellow
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352


Gregory Schenter, Ph.D., has been with Pacific Northwest National Laboratory (PNNL) since 1988 and has been a Chief Scientist in the Chemical Sciences Division since 1998. In 2009, he was named a Laboratory Fellow, the highest rank that PNNL research staff can attain. Dr. Schenter's research focuses on the development of statistical mechanical techniques to better understand molecular interactions and molecular processes in complex condensed-phase systems. An important component of this work is the development of new simulation capabilities. These are associated with quantum statistical mechanical sampling for the calculation of free energies and rate constants, and the calculation of approximate quantum mechanical dynamics. Efforts are underway to develop statistical mechanical techniques and procedures to take advantage of improved descriptions of molecular interaction, such as those obtained from ab initio electronic structure calculations to construct improved effective interaction potentials for large-scale condensed-phase simulations. It is a continuing challenge to understand how to transfer molecular detail into simulation procedures to evaluate molecular processes and to calculate observable properties. These procedures must be characterized with well-defined assumptions so their results can be systematically improved. Another effort is the interpretation of experimental measurements. As novel experimental techniques are developed, such as single-molecule spectroscopy, the connection to the molecular scale and molecular interaction is achieved through statistical mechanical simulation. Current applications are focused on aqueous solutions, which are relevant to U.S. Department of Energy programs in contaminant fate and transport and waste processing.

Dr. Schenter's major research accomplishments have been the study of the quantum statistical mechanical effects on activated chemical reactions, the study of the quantum statistical mechanics of materials and clusters, and the development of a new molecular approach for homogeneous vapor-phase nucleation.

Research Interests

  • Influence of solvent on chemical reactions
  • Quantum mechanical description of activated rate processes in complex systems
  • Quantum statistical mechanics of materials and clusters
  • Influence of collective polarization on spectroscopy and molecular interaction
  • Simulation of aqueous/mineral interfaces
  • Models of molecular interaction

Education and Credentials

  • Ph.D., Applied Physics, Cornell University, under the direction of Professor R. Liboff
  • B.S., Physics with honors, California Institute of Technology

Affiliations and Professional Service

  • American Chemical Society
  • American Physical Society
  • Materials Research Society

Awards and Recognitions

PNNL Publications


  • Chun J, CJ Mundy, and GK Schenter. 2015. "The Role of Solvent Heterogeneity in Determining the Dispersion Interaction Between Nanoassemblies ." Journal of Physical Chemistry B 119(18):5873-5881.  doi:10.1021/jp512550c
  • Lei H, CJ Mundy, GK Schenter, and N Voulgarakis. 2015. "Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics ." Journal of Chemical Physics 142(19):194504.  doi:10.1063/1.4921222
  • Vjunov A, JL Fulton, T Huthwelker, S Pin, D Mei, GK Schenter, N Govind, DM Camaioni, JZ Hu, and JA Lercher. 2015. "Correction to "Quantitatively probing the Al distribution in zeolites"." Journal of the American Chemical Society 137(6):2409.  doi:10.1021/ja513077w


  • Baer MD, JL Fulton, M Balasubramanian, GK Schenter, and CJ Mundy. 2014. "Persistent Ion Pairing in Aqueous Hydrochloric Acid." Journal of Physical Chemistry B 118(26):7211-7220.  doi:10.1021/jp501091h
  • Kathmann SM, HM Cho, TM Chang, GK Schenter, KK Parab, and T Autrey. 2014. "Experimental and Theoretical Study of Molecular Response of Amine Bases in Organic Solvents ." Journal of Physical Chemistry B 118(18):4883-4888.  doi:10.1021/jp500821u
  • Lercher JA, AM Appel, T Autrey, RM Bullock, DM Camaioni, HM Cho, DA Dixon, Z Dohnalek, F Gao, VA Glezakou, MA Henderson, JZ Hu, E Iglesia, AJ Karkamkar, BD Kay, GA Kimmel, JC Linehan, J Liu, I Lyubinetsky, D Mei, CHF Peden, RJ Rousseau, GK Schenter, WJ Shaw, J Szanyi, H Wang, Y Wang, and RS Weber. 2014. "Multifunctional Catalysts to Synthesize and Utilize Energy Carriers." In Frontiers at the Interface between Homogeneous and Heterogeneous Catalysis, II, pp. 207-219.  U.S. Department of Energy, Office of Science, Washington, DC. 
  • Remsing RC, MD Baer, GK Schenter, CJ Mundy, and JD Weeks. 2014. "The role of broken symmetry in solvation of a spherical cavity in classical and quantum water models ." Journal of Physical Chemistry Letters 5(16):2767-2774.  doi:10.1021/jz501067w
  • Vjunov A, JL Fulton, T Huthwelker, S Pin, D Mei, GK Schenter, N Govind, DM Camaioni, JZ Hu, and JA Lercher. 2014. "Quantitatively Probing the Al Distribution in Zeolites." Journal of the American Chemical Society 136(23):8296-8306.  doi:10.1021/ja501361v


  • Bogatko SA, EL Cauet, EJ Bylaska, GK Schenter, JL Fulton, and JH Weare. 2013. "The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3+, and Al3+: An Ab Initio Molecular Dynamics Study." Chemistry - A European Journal 19(9):3047-3060.  doi:10.1002/chem.201202821


  • Atta-Fynn R, DF Johnson, EJ Bylaska, ES Ilton, GK Schenter, and WA De Jong. 2012. "Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations." Inorganic Chemistry 51(5):3016-3024.  doi:10.1021/ic202338z
  • Camaioni DM, B Ginovska-Pangovska, GK Schenter, SM Kathmann, and T Autrey. 2012. "Analysis of the Activation and Heterolytic Dissociation of H2 by Frustrated Lewis Pairs: NH3/BX3 (X = H, F, and Cl) ." Journal of Physical Chemistry A 116(26):7228-7237.  doi:10.1021/jp3039829
  • Dang LX, GK Schenter, TM Chang, SM Kathmann, and T Autrey. 2012. "Role of Solvents on the Thermodynamics and Kinetics of Forming Frustrated Lewis Pairs." Journal of Physical Chemistry Letters 3(22):3312-3319.  doi:10.1021/jz301533a
  • Fulton JL, EJ Bylaska, SA Bogatko, M Balasubramanian, EL Cauet, GK Schenter, and JH Weare. 2012. "Near quantitative agreement of model free DFT- MD predictions with XAFS observations of the hydration structure of highly charged transition metal ions." The Journal of Physical Chemistry Letters 3(18):2588-2593.  doi:10.1021/jz3008497
  • Kathmann SM, CJ Mundy, GK Schenter, T Autrey, PC Aeberhard, W David, MO Jones, and T Ramirez-Cuesta. 2012. "Understanding Vibrational Anharmonicity and Phonon Dispersion in Solid Ammonia Borane." Journal of Physical Chemistry C 116(9):5926-5931.  doi:10.1021/jp207540x


  • Atta-Fynn R, EJ Bylaska, GK Schenter, and WA De Jong. 2011. "Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies." Journal of Physical Chemistry A 115(18):4665-4677.  doi:10.1021/jp201043f
  • Baer MD, TV Pham, JL Fulton, GK Schenter, M Balasubramanian, and CJ Mundy. 2011. "Is Iodate a Strongly Hydrated Cation?" The Journal of Physical Chemistry Letters 2(20):2650-2654.  doi:10.1021/jz2011435
  • Kathmann SM, IFW Kuo, CJ Mundy, and GK Schenter. 2011. "Understanding the Surface Potential of Water." Journal of Physical Chemistry B 115(15):4369-4377.  doi:10.1021/jp1116036
  • Murdachaew G, CJ Mundy, GK Schenter, T Laino, and J Hutter. 2011. "Semiempirical Self-Consistent Polarization description of bulk water, the liquid-vapor interface, and cubic ice." Journal of Physical Chemistry A 115(23):6046-6053. 


  • Bowden ME, DJ Heldebrant, AJ Karkamkar, TE Proffen, GK Schenter, and T Autrey. 2010. "The diammoniate of diborane: Crystal structure and hydrogen release." Chemical Communications 46(45):8564-8566.  doi:10.1039/C0CC03249B
  • Cauet E, SA Bogatko, JH Weare, JL Fulton, GK Schenter, and EJ Bylaska. 2010. "Structure and Dynamics of the Hydration Shells of the Zn2+ Ion from ab initio Molecular Dynamics and Combined ab initio and Classical Molecular Dynamics Simulations." Journal of Chemical Physics 132(19):Article 194502.  doi:16248, 16249, 56674
  • Fulton JL, GK Schenter, M Baer, CJ Mundy, LX Dang, and M Balasubramanian. 2010. "Probing the hydration structure of polarizable halides: a multi-edge XAFS and molecular dynamics study of the iodide anion." Journal of Physical Chemistry B 114(40):12926-12937.  doi:10.1021/jp106378p
  • Li J, SM Kathmann, HS Hu, GK Schenter, T Autrey, and MS Gutowski. 2010. "Theoretical Investigations on the Formation and Dehydrogenation Reaction Pathways of H(NH2BH2)nH (n=1-4) Oligomers: Importance of Dihydrogen Interactions (DHI)." Inorganic Chemistry 49(17):7710-7720. 
  • Murdachaew G, CJ Mundy, and GK Schenter. 2010. "Improving the density functional theory description of water with self-consistent polarization." Journal of Chemical Physics 132(1):, doi:10.1063/1.3385797


  • Bell RC, K Wu, MJ Iedema, GK Schenter, and JP Cowin. 2009. "The Oil-Water Interface: Mapping the Solvation Potential." Journal of the American Chemical Society 131(3):1037-1042.  doi:10.1021/ja805962x
  • 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. 
  • Fulton JL, SM Kathmann, GK Schenter, and M Balasubramanian. 2009. "Hydrated Structure of Ag(I) Ion from Symmetry-Dependent, K- and L-edge XAFS Multiple Scattering and Molecular Dynamics Simulations." Journal of Physical Chemistry A 113(50):13976-13984. 
  • Hess NJ, GK Schenter, MR Hartman, LL Daemen, TE Proffen, SM Kathmann, CJ Mundy, MA Hartl, DJ Heldebrant, AC Stowe, and T Autrey. 2009. "Neutron Powder Diffraction and Molecular Simulation Study of the Structural Evolution of Ammonia Borane from 15 to 340 K." Journal of Physical Chemistry A 113(9):5723-5735.  doi:10.1021/jp900839c
  • Karkamkar AJ, SM Kathmann, GK Schenter, DJ Heldebrant, NJ Hess, MS Gutowski, and T Autrey. 2009. "Thermodynamic and Structural Investigations of Ammonium Borohydride, a Solid with a Highest Content of Thermodynamically and Kinetically Accessible Hydrogen." Chemistry of Materials 21(19):4356-4358.  doi:10.1021/cm902385c
  • 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. 
  • Kathmann SM, VM Parvanov, GK Schenter, AC Stowe, LL Daemen, MA Hartl, JC Linehan, NJ Hess, AJ Karkamkar, and T Autrey. 2009. "Experimental and Computational Studies on Collective Hydrogen Dynamics in Ammonia Borane: Incoherent Inelastic Neutron Scattering." Journal of Chemical Physics 130(2):article no. 024507.  doi:10.1063/1.3042270
  • Maerzke KA, G Murdachaew, CJ Mundy, GK Schenter, and JI Siepmann. 2009. "Self-consistent polarization density functional theory: Application to Argon." Journal of Physical Chemistry A 113(10):2075-2085.  doi:10.1021/jp808767y
  • Rousseau RJ, GK Schenter, JL Fulton, JC Linehan, MH Engelhard, and T Autrey. 2009. "Defining Active Catalyst Structure and Reaction Pathways from ab Initio Molecular Dynamics and Operando XAFS: Dehydrogenation of Dimethylaminoborane by Rhodium Clusters ." Journal of the American Chemical Society 131(30):10516-10524. 


  • 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
  • Cho HM, WJ Shaw, VM Parvanov, GK Schenter, AJ Karkamkar, NJ Hess, CJ Mundy, SM Kathmann, JA Sears, Jr, AS Lipton, PD Ellis, and T Autrey. 2008. "Molecular Structure and Dynamics in the Low Temperature (Orthorhombic) Phase of NH3BH3." Journal of Physical Chemistry A 112(18):4277-4283. 
  • 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
  • Hess NJ, ME Bowden, VM Parvanov, CJ Mundy, SM Kathmann, GK Schenter, and T Autrey. 2008. "Spectroscopic Studies of the Phase Transition in Ammonia Borane: Raman spectroscopy of single crystal NH3BH3 as a function of temperature from 88 to 330 K." Journal of Chemical Physics 128(3):Art. No. 034508.  doi:10.1063/1.2820768
  • 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. 
  • Parvanov VM, GK Schenter, NJ Hess, LL Daemen, MA Hartl, AC Stowe, DM Camaioni, and T Autrey. 2008. "Materials for Hydrogen Storage: Structure and Dynamics of Borane Ammonia Complex." Dalton Transactions (33):4514-4522.  doi:10.1039/b718138h
  • Wang H, RC Bell, MJ Iedema, GK Schenter, K Wu, and JP Cowin. 2008. "Pyroelectricity of Water Ice." Journal of Physical Chemistry B 112(20):6379-6389.  doi:10.1021/jp073870c


  • 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
  • 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, 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. 
  • 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. 


  • 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. 


  • Daschbach JL, GK Schenter, P Ayotte, RS Smith, and BD Kay. 2004. "Helium Diffusion Through H2O and D2O Amorphous Ice: A Lattice Inverse Istope Effect." Physical Review Letters 92(19):Art. no. 198306. 
  • Kathmann SM, GK Schenter, and BC Garrett. 2004. "Multicomponent Dynamical Nucleation Theory And Sensitivity Analysis ." Journal of Chemical Physics 120(19):9133-9141. 


  • 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. 
  • 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
  • Suh YD, GK Schenter, L Zhu, and HP Lu. 2003. "Probing Nanoscale Surface Enhanced Raman Scattering Fluctuation Dynamics using Correalted AFM and Confocal Ultramicroscopy." Ultramicroscopy 97(1-4):89. 
  • Zhu L, GK Schenter, M Micic, YD Suh, NA Klymyshyn, and HP Lu. 2003. "Nano-Surface Enhanced Raman Scattering Fluctuation Dynamics." In Proceedings of the SPIE, vol. 4962, no. 1, p. 70.  SPIE- The International Society for Optical Engineering, Bellingham, WA. 






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