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Staff information


Gregory Schenter

Chemical Physics & Analysis
Lab 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


  • Henzler K, E Fetisov, M Galib, MD Baer, BA Legg, C Borca, JM Xto, S Pin, JL Fulton, GK Schenter, N Govind, JI Siepmann, CJ Mundy, T Huthwelker, and JJ De Yoreo. 2018. "Supersaturated calcium carbonate solutions are classical." Science Advances 4(1):eaao6283.  doi:10.1126/sciadv.aao6283
  • Remsing RC, TTS Duignan, MD Baer, GK Schenter, CJ Mundy, and JD Weeks. 2018. "Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions." Journal of Physical Chemistry B 122(13):3519-3527.  doi:10.1021/acs.jpcb.7b10722
  • Xiao D, Z Wu, M Song, J Chun, GK Schenter, and D Li. 2018. "Silver nanocube and nanobar growth via anisotropic monomer addition and particle attachment processes." Langmuir 34(4):1466-1472.  doi:10.1021/acs.langmuir.7b02870


  • Dang LX, GK Schenter, and CD Wick. 2017. "Rate Theory of Ion Pairing at the Water Liquid-Vapor Interface." Journal of Physical Chemistry C 121(18):10018-10026.  doi:10.1021/acs.jpcc.7b02223
  • Duignan TTS, MD Baer, GK Schenter, and CJ Mundy. 2017. "Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions." Journal of Chemical Physics 147(16):161716.  doi:10.1063/1.4994912
  • Duignan TTS, MD Baer, GK Schenter, and CJ Mundy. 2017. "Real single ion solvation free energies with quantum mechanical simulation." Chemical Science 8(9):6131-6140.  doi:10.1039/c7sc02138k
  • Galib M, TTS Duignan, YB Misteli, MD Baer, GK Schenter, Jü Hutter, and CJ Mundy. 2017. "Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water." Journal of Chemical Physics 146(24):244501.  doi:10.1063/1.4986284
  • Roy S, MD Baer, CJ Mundy, and GK Schenter. 2017. "Marcus Theory of Ion-Pairing." Journal of Chemical Theory and Computation 13(8):3470-3477.  doi:10.1021/acs.jctc.7b00332
  • Schenter GK, and JL Fulton. 2017. "Molecular Dynamics Simulations and XAFS (MD-XAFS)." Chapter 18 in XAFS Techniques for Catalysts, Nanomaterials, and Surfaces, ed. Y Iwasawa, K Asakura and M Tada, pp. 251-270.  Springer International Publishing, Cham, Switzerland.  doi:10.1007/978-3-319-43866-5_18
  • Galib M, MD Baer, LB Skinner, CJ Mundy, T Huthwelker, GK Schenter, CJ Benmore, N Govind, and JL Fulton. 2017. "Revisiting the hydration structure of aqueous Na+." Journal of Chemical Physics 146(8):084504.  doi:10.1063/1.4975608
  • Li D, J Chun, D Xiao, W Zhou, H Cai, L Zhang, KM Rosso, CJ Mundy, GK Schenter, and JJ De Yoreo. 2017. "Trends in Mica-Mica Adhesion Reflect the Influence of Molecular Details on Long-Range Dispersion Forces Underlying Aggregation and Coalignment." Proceedings of the National Academy of Sciences of the United States of America 114(29):7537-7542.  doi:10.1073/pnas.1621186114
  • Wang Z, Y Wang, R Mu, Y Yoon, AP Dahal, GK Schenter, VA Glezakou, RJ Rousseau, IV Lyubinetsky, and Z Dohnalek. 2017. "Probing Equilibrium of Molecular and Deprotonated Water on TiO2(110)." Proceedings of the National Academy of Sciences of the United States of America 114(8):1801-1805.  doi:10.1073/pnas.1613756114


  • Dang LX, and GK Schenter. 2016. "Solvent Exchange in Liquid Methanol and Rate Theory." Chemical Physics Letters 643:142-148.  doi:10.1016/j.cplett.2015.10.045
  • Lei H, NA Baker, L Wu, GK Schenter, CJ Mundy, and AM Tartakovsky. 2016. "Smoothed Dissipative Particle Dynamics model for mesoscopic multiphase flows in the presence of thermal fluctuations." Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics 94(2):023304.  doi:10.1103/PhysRevE.94.023304
  • Roy S, MD Baer, CJ Mundy, and GK Schenter. 2016. "Reaction Rate Theory in Coordination Number Space: An Application to Ion Solvation." Journal of Physical Chemistry C 120(14):7597-7605.  doi:10.1021/acs.jpcc.6b00443
  • Tardiff MF, GT Bonheyo, KA Cort, TW Edgar, NJ Hess, WJ Hutton, III, EA Miller, KE Nowak, CS Oehmen, EAH Purvine, GK Schenter, and PD Whitney. 2016. "Applying the Scientific Method of Cybersecurity Research." In IEEE Symposium on Technologies for Homeland Security (HST 2016), May 10-11, 2016, Waltham, MA.  IEEE, PISCATAWAY, NJ.  doi:10.1109/THS.2016.7568886
  • Pluharova E, MD Baer, GK Schenter, P Jungwirth, and CJ Mundy. 2016. "Dependence of the rate of LiF ion pairing on the description of molecular interaction." Journal of Physical Chemistry B 120(8):1749-1758.  doi:10.1021/acs.jpcb.5b09344
  • Skinner LB, M Galib, JL Fulton, CJ Mundy, JB Parise, VT Pham, GK Schenter, and CJ Benmore. 2016. "The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation ." Journal of Chemical Physics 144(13):134504.  doi:10.1063/1.4944935


  • 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


  • 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, 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, 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. 
  • 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


  • 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
  • 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


  • 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. 
  • 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. 
  • 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, 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


  • 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. 
  • Kathmann SM, GK Schenter, and SS Xantheas. 2008. "On the Determination of Monomer Dissociation Energies of Small Water Clusters from Photoionization Experiments." Journal of Physical Chemistry A 112(9):1851-1853.  doi:10.1021/jp710624r
  • Nichols P, EJ Bylaska, GK Schenter, and WA De Jong. 2008. "Equatorial and Apical Solvent Shells of the UO22? Ion." Journal of Chemical Physics 128(12):124507.  doi:10.1063/1.2884861
  • 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
  • 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
  • Eustis S, D Radisic, KH Bowen, RA Bachorz, M Haranczyk, GK Schenter, and MS Gutowski. 2008. "Electron-Driven Acid-Base Chemistry: Proton Transfer from Hydrogen Chloride to Ammonia." Science 319(5865):936-939.  doi:10.1126/science.1151614
  • 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
  • Mundy CJ, RJ Rousseau, A Curioni, SM Kathmann, and GK Schenter. 2008. "A molecular approach to understanding complex systems: computational statistical mechanics using state-of-the-art algorithms on terascale computational platforms ." In SciDAC 2008: Journal of Physics: Conference Series, vol. 125, p. 012014.  IOP Publishing Ltd, Bristol, United Kingdom.  doi:10.1088/1742-6596/125/1/012014
  • 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


  • 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. 
  • Li J, SM Kathmann, GK Schenter, and MS Gutowski. 2007. "Isomers and Conformers of H(NH2BH2)(n)H Oligomers: Understanding the Geometries and Electronic Structure of Boron-Nitrogen-Hydrogen Compounds as Potential Hydrogen Storage Materials." Journal of Physical Chemistry C 111(8):3294-3299.  doi:10.1021/jp066360b
  • 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
  • Mundy CJ, SM Kathmann, and GK Schenter. 2007. "A Special Brew." Natural History 116(9):32-36. 


  • Fanourgakis GS, GK Schenter, and SS Xantheas. 2006. "A quantitative account of quantum effects in liquid water." Journal of Chemical Physics 125(14 ):Art. No. 141102. 
  • 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. 
  • Wick CD, and GK Schenter. 2006. "Critical comparison of classical and quantum mechanical treatments of the phase equilibria of water ." Journal of Chemical Physics 124:114505.  doi:10.1063/1.2178322
  • Dang LX, GK Schenter, VA Glezakou, and JL Fulton. 2006. "Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+, and Cl- ions in solution." Journal of Physical Chemistry B 110(47):23644-23654. 
  • 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. 
  • Glezakou VA, Y Chen, JL Fulton, GK Schenter, and LX Dang. 2006. "Electronic Structure, Statistical Mechanical Simulations, and EXAFS Spectroscopy of Aqueous Potassium." Theoretical Chemistry Accounts 115(2-3):86-99.  doi:10.1007/s00214-005-0054-4
  • 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. 


  • Kathmann SM, GK Schenter, and BC Garrett. 2005. "Ion-Induced Nucleation: The Importance of Chemistry." Physical Review Letters 94(11):116104. 
  • 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. 2004. "Multicomponent Dynamical Nucleation Theory And Sensitivity Analysis ." Journal of Chemical Physics 120(19):9133-9141. 
  • 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. 
  • Hodges MP, RJ Wheatley, GK Schenter, and AH Harvey. 2004. "Intermolecular potential and second virial coefficient of the water-hydrogen complex." Journal of Chemical Physics 120(2):710-720. 


  • Dang LX, GK Schenter, and JL Fulton. 2003. "EXAFS spectra of the dilute solutions of Ca2+ and Sr2+ in water and methanol ." Journal of Physical Chemistry B 107(50):14119-14123. 
  • 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. 
  • 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. 
  • 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. 


  • 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. 
  • Schenter GK. 2002. "The Development of Effective Classical Potentials and the Quantum Statistical Mechanical Second Virial Coefficient of Water." Journal of Chemical Physics 117(14):6573-6581. 
  • 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. 
  • 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. 


  • 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. 
  • Wu K, MJ Iedema, GK Schenter, and JP Cowin. 2001. "Sculpting the Oil-Water Interface to Probe Ion Solvation." Journal of Physical Chemistry B 105(13):2483-2498. 


  • 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. 
  • 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. 


  • Campbell LW, JJ Rehr, GK Schenter, MI Mccarthy, and DA Dixon. 1999. "XAFS Debye-Waller factors in aqueous Cr+3 from molecular dynamics ." Journal of Synchrotron Radiation 6:310-312. 
  • 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. 
  • 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, HP Lu, and SX Xie. 1999. "Statistical Analyses and Theoretical Models of Single-Molecule Enzymatic Dynamics." Journal of Physical Chemistry A 103:10477-10488. 
  • 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. 
  • Sieger MT, GK Schenter, and TM Orlando. 1999. "Stimulated Desorption by Surface Electron Standing Waves." Physical Review Letters 82(16):3348-3351. 


  • 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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