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Staff information

Gregory

Gregory Schenter

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

Biography

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

2018

  • Remsing R.C., T. Duignan, M.D. Baer, G.K. Schenter, C.J. Mundy, and J.D. Weeks. 2018. "Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions." Journal of Physical Chemistry B 122, no. 13:3519-3527. PNNL-SA-130323. doi:10.1021/acs.jpcb.7b10722
  • Roy S., M. Galib, G.K. Schenter, and C.J. Mundy. 2018. "On the Relation between Marcus Theory and Ultrafast Spectroscopy of Solvation Kinetics." Chemical Physics Letters 692. PNNL-SA-130814. doi:10.1016/j.cplett.2017.12.041

2017

  • Dang L.X., G.K. Schenter, and C.D. Wick. 2017. "Rate Theory of Ion Pairing at the Water Liquid-Vapor Interface." Journal of Physical Chemistry C 121, no. 18:10018-10026. PNNL-SA-124460. doi:10.1021/acs.jpcc.7b02223
  • Duignan T., M.D. Baer, G.K. Schenter, and C.J. Mundy. 2017. "Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions." Journal of Chemical Physics 147, no. 16:161716. PNNL-SA-123710. doi:10.1063/1.4994912
  • Duignan T., M.D. Baer, G.K. Schenter, and C.J. Mundy. 2017. "Real single ion solvation free energies with quantum mechanical simulation." Chemical Science 8, no. 9:6131-6140. PNNL-SA-123711. doi:10.1039/c7sc02138k
  • Galib M., M.D. Baer, L.B. Skinner, C.J. Mundy, T. Huthwelker, G.K. Schenter, and C.J. Benmore, et al. 2017. "Revisiting the hydration structure of aqueous Na+." Journal of Chemical Physics 146, no. 8:084504. PNNL-SA-122600. doi:10.1063/1.4975608
  • Galib M., T. Duignan, Y.B. Misteli, M.D. Baer, G.K. Schenter, J. Hutter, and C.J. Mundy. 2017. "Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water." Journal of Chemical Physics 146, no. 24:244501. PNNL-SA-124698. doi:10.1063/1.4986284
  • Li D., J. Chun, D. Xiao, W. Zhou, H. Cai, L. Zhang, and K.M. Rosso, et al. 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, no. 29:7537-7542. PNNL-SA-126659. doi:10.1073/pnas.1621186114
  • Roy S., M.D. Baer, C.J. Mundy, and G.K. Schenter. 2017. "Marcus Theory of Ion-Pairing." Journal of Chemical Theory and Computation 13, no. 8:3470-3477. PNNL-SA-124513. doi:10.1021/acs.jctc.7b00332
  • Schenter G.K., and J.L. Fulton. 2017. "Molecular Dynamics Simulations and XAFS (MD-XAFS)." In XAFS Techniques for Catalysts, Nanomaterials, and Surfaces, edited by Y Iwasawa, K Asakura and M Tada. 251-270. Cham:Springer International Publishing. PNNL-SA-112385. doi:10.1007/978-3-319-43866-5_18
  • Wang Z., Y. Wang, R. Mu, Y. Yoon, A.P. Dahal, G.K. Schenter, and V. Glezakou, et al. 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, no. 8:1801-1805. PNNL-SA-119143. doi:10.1073/pnas.1613756114

2016

  • Dang L.X., and G.K. Schenter. 2016. "Solvent Exchange in Liquid Methanol and Rate Theory." Chemical Physics Letters 643. PNNL-SA-113185. doi:10.1016/j.cplett.2015.10.045
  • Lei H., N.A. Baker, L. Wu, G.K. Schenter, C.J. Mundy, and A.M. 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, no. 2:023304. PNNL-SA-114207. doi:10.1103/PhysRevE.94.023304
  • Pluharova E., M.D. Baer, G.K. Schenter, P. Jungwirth, and C.J. Mundy. 2016. "Dependence of the rate of LiF ion pairing on the description of molecular interaction." Journal of Physical Chemistry B 120, no. 8:1749-1758. PNNL-SA-113233. doi:10.1021/acs.jpcb.5b09344
  • Roy S., M.D. Baer, C.J. Mundy, and G.K. Schenter. 2016. "Reaction Rate Theory in Coordination Number Space: An Application to Ion Solvation." Journal of Physical Chemistry C 120, no. 14:7597-7605. PNNL-SA-115065. doi:10.1021/acs.jpcc.6b00443
  • Skinner L.B., M. Galib, J.L. Fulton, C.J. Mundy, J.B. Parise, V.T. Pham, and G.K. Schenter, et al. 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, no. 13:134504. PNNL-SA-115506. doi:10.1063/1.4944935
  • Tardiff M.F., G.T. Bonheyo, K.A. Cort, T.W. Edgar, N.J. Hess, W.J. Hutton, and E.A. Miller, et al. 2016. "Applying the Scientific Method of Cybersecurity Research." In IEEE Symposium on Technologies for Homeland Security (HST 2016), May 10-11, 2016, Waltham, MA. Piscataway, New Jersey:IEEE. PNNL-SA-117303. doi:10.1109/THS.2016.7568886

2015

  • Chun J., C.J. Mundy, and G.K. Schenter. 2015. "The Role of Solvent Heterogeneity in Determining the Dispersion Interaction Between Nanoassemblies." Journal of Physical Chemistry B 119, no. 18:5873-5881. PNNL-SA-107249. doi:10.1021/jp512550c
  • Lei H., C.J. Mundy, G.K. Schenter, and N. Voulgarakis. 2015. "Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics." Journal of Chemical Physics 142, no. 19:194504. PNNL-SA-108020. doi:10.1063/1.4921222
  • Vjunov A., J.L. Fulton, T. Huthwelker, S. Pin, D. Mei, G.K. Schenter, and N. Govind, et al. 2015. "Correction to “Quantitatively probing the Al distribution in zeolites”." Journal of the American Chemical Society 137, no. 6:2409. PNNL-SA-107353. doi:10.1021/ja513077w

2014

  • Baer M.D., J.L. Fulton, M. Balasubramanian, G.K. Schenter, and C.J. Mundy. 2014. "Persistent Ion Pairing in Aqueous Hydrochloric Acid." Journal of Physical Chemistry B 118, no. 26:7211-7220. PNNL-SA-97211. doi:10.1021/jp501091h
  • Kathmann S.M., H.M. Cho, T. Chang, G.K. Schenter, K.K. Parab, and T. Autrey. 2014. "Experimental and Theoretical Study of Molecular Response of Amine Bases in Organic Solvents." Journal of Physical Chemistry B 118, no. 18:4883-4888. PNNL-SA-100585. doi:10.1021/jp500821u
  • Lercher J.A., A.M. Appel, T. Autrey, R.M. Bullock, D.M. Camaioni, H.M. Cho, and D.A. Dixon, et al. 2014. "Multifunctional Catalysts to Synthesize and Utilize Energy Carriers." In Frontiers at the Interface between Homogeneous and Heterogeneous Catalysis, II, 207-219. Washington, District Of Columbia:U.S. Department of Energy, Office of Science. PNNL-SA-103068.
  • Remsing R.C., M.D. Baer, G.K. Schenter, C.J. Mundy, and J.D. 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, no. 16:2767-2774. PNNL-SA-102866. doi:10.1021/jz501067w
  • Vjunov A., J.L. Fulton, T. Huthwelker, S. Pin, D. Mei, G.K. Schenter, and N. Govind, et al. 2014. "Quantitatively Probing the Al Distribution in Zeolites." Journal of the American Chemical Society 136, no. 23:8296-8306. PNNL-SA-100687. doi:10.1021/ja501361v

2013

  • Bogatko S.A., E.L. Cauet, E.J. Bylaska, G.K. Schenter, J.L. Fulton, and J.H. Weare. 2013. "The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3+, and Al3+: An Ab Initio Molecular Dynamics Study." Chemistry - A European Journal 19, no. 9:3047-3060. PNNL-SA-88496. doi:10.1002/chem.201202821

2012

  • Atta-Fynn R., D.F. Johnson, E.J. Bylaska, E.S. Ilton, G.K. Schenter, and W.A. 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, no. 5:3016-3024. PNNL-SA-83752. doi:10.1021/ic202338z
  • Camaioni D.M., B. Ginovska-Pangovska, G.K. Schenter, S.M. 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, no. 26:7228-7237. PNNL-SA-85092. doi:10.1021/jp3039829
  • Dang L.X., G.K. Schenter, T. Chang, S.M. Kathmann, and T. Autrey. 2012. "Role of Solvents on the Thermodynamics and Kinetics of Forming Frustrated Lewis Pairs." Journal of Physical Chemistry Letters 3, no. 22:3312-3319. PNNL-SA-90952. doi:10.1021/jz301533a
  • Fulton J.L., E.J. Bylaska, S.A. Bogatko, M. Balasubramanian, E.L. Cauet, G.K. Schenter, and J.H. 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, no. 18:2588-2593. PNNL-SA-88414. doi:10.1021/jz3008497
  • Kathmann S.M., C.J. Mundy, G.K. Schenter, T. Autrey, P.C. Aeberhard, W. David, and M.O. Jones, et al. 2012. "Understanding Vibrational Anharmonicity and Phonon Dispersion in Solid Ammonia Borane." Journal of Physical Chemistry C 116, no. 9:5926-5931. PNNL-SA-75483. doi:10.1021/jp207540x

2011

  • Atta-Fynn R., E.J. Bylaska, G.K. Schenter, and W.A. 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, no. 18:4665-4677. PNNL-SA-77578. doi:10.1021/jp201043f
  • Baer M.D., T.V. Pham, J.L. Fulton, G.K. Schenter, M. Balasubramanian, and C.J. Mundy. 2011. "Is Iodate a Strongly Hydrated Cation?." The Journal of Physical Chemistry Letters 2, no. 20:2650-2654. PNNL-SA-81565. doi:10.1021/jz2011435
  • Kathmann S.M., I.W. Kuo, C.J. Mundy, and G.K. Schenter. 2011. "Understanding the Surface Potential of Water." Journal of Physical Chemistry B 115, no. 15:4369-4377. PNNL-SA-75401. doi:10.1021/jp1116036
  • Murdachaew G., C.J. Mundy, G.K. 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, no. 23:6046-6053. PNNL-SA-76110.

2010

  • Bowden M.E., D.J. Heldebrant, A.J. Karkamkar, T.E. Proffen, G.K. Schenter, and T. Autrey. 2010. "The diammoniate of diborane: Crystal structure and hydrogen release." Chemical Communications 46, no. 45:8564-8566. PNNL-SA-74582. doi:10.1039/C0CC03249B
  • Cauet E., S.A. Bogatko, J.H. Weare, J.L. Fulton, G.K. Schenter, and E.J. 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, no. 19:Article 194502. PNNL-SA-67713. doi:16248, 16249, 56674
  • Fulton J.L., G.K. Schenter, M. Baer, C.J. Mundy, L.X. 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, no. 40:12926-12937. PNNL-SA-73633. doi:10.1021/jp106378p
  • Li J., S.M. Kathmann, H. Hu, G.K. Schenter, T. Autrey, and M.S. 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, no. 17:7710-7720. PNNL-SA-71128.
  • Murdachaew G., C.J. Mundy, and G.K. Schenter. 2010. "Improving the density functional theory description of water with self-consistent polarization." Journal of Chemical Physics 132, no. 1. PNNL-SA-68421. doi:10.1063/1.3385797

2009

  • Bell R.C., K. Wu, M.J. Iedema, G.K. Schenter, and J.P. Cowin. 2009. "The Oil-Water Interface: Mapping the Solvation Potential." Journal of the American Chemical Society 131, no. 3:1037-1042. PNNL-SA-57738. doi:10.1021/ja805962x
  • Du S., J.S. Francisco, G.K. Schenter, and B.C. Garrett. 2009. "Interaction of C1O radical with liquid water." Journal of the American Chemical Society 131, no. 41:14778-14785. PNNL-SA-66453.
  • Fulton J.L., S.M. Kathmann, G.K. 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, no. 50:13976-13984. PNNL-SA-67299.
  • Hess N.J., G.K. Schenter, M.R. Hartman, L.L. Daemen, T.E. Proffen, S.M. Kathmann, and C.J. Mundy, et al. 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, no. 9:5723-5735. PNNL-SA-63995. doi:10.1021/jp900839c
  • Karkamkar A.J., S.M. Kathmann, G.K. Schenter, D.J. Heldebrant, N.J. Hess, M.S. 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, no. 19:4356-4358. PNNL-SA-62087. doi:10.1021/cm902385c
  • Kathmann S.M., G.K. Schenter, B.C. Garrett, B. Chen, and J.I. Siepmann. 2009. "Thermodynamics and Kinetics of Nanoclusters Controlling Gas-to-Particle Nucleation." Journal of Physical Chemistry C 113, no. 24:10354-10370. PNNL-SA-62030.
  • Kathmann S.M., V.M. Parvanov, G.K. Schenter, A.C. Stowe, L.L. Daemen, M.A. Hartl, and J.C. Linehan, et al. 2009. "Experimental and Computational Studies on Collective Hydrogen Dynamics in Ammonia Borane: Incoherent Inelastic Neutron Scattering." Journal of Chemical Physics 130, no. 2:article no. 024507. PNNL-SA-61178. doi:10.1063/1.3042270
  • Maerzke K.A., G. Murdachaew, C.J. Mundy, G.K. Schenter, and J.I. Siepmann. 2009. "Self-consistent polarization density functional theory: Application to Argon." Journal of Physical Chemistry A 113, no. 10:2075-2085. PNNL-SA-62737. doi:10.1021/jp808767y
  • Rousseau R.J., G.K. Schenter, J.L. Fulton, J.C. Linehan, M.H. 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, no. 30:10516-10524. PNNL-SA-64880.

2008

  • Chang D.T., G.K. Schenter, and B.C. Garrett. 2008. "Self-consistent polarization neglect of diatomic differential overlap: Application to water clusters." Journal of Chemical Physics 128, no. 16:119-137 (Art. no. 164111). PNNL-SA-42324. doi:10.1063/1.2905230
  • Cho H.M., W.J. Shaw, V.M. Parvanov, G.K. Schenter, A.J. Karkamkar, N.J. Hess, and C.J. Mundy, et al. 2008. "Molecular Structure and Dynamics in the Low Temperature (Orthorhombic) Phase of NH3BH3." Journal of Physical Chemistry A 112, no. 18:4277-4283. PNNL-SA-58394.
  • Du S., J.S. Francisco, G.K. Schenter, and B.C. Garrett. 2008. "Many-Body Decomposition of the Binding Energies for OH·(H2O)2 and OH·(H2O)3 Complexes." Journal of Chemical Physics 128, no. 8:Art. No. 084307. PNNL-SA-56173. doi:10.1063/1.2828522
  • Eustis S., D. Radisic, K.H. Bowen, R.A. Bachorz, M. Haranczyk, G.K. Schenter, and M.S. Gutowski. 2008. "Electron-Driven Acid-Base Chemistry: Proton Transfer from Hydrogen Chloride to Ammonia." Science 319, no. 5865:936-939. PNNL-SA-57828. doi:10.1126/science.1151614
  • Hess N.J., M.E. Bowden, V.M. Parvanov, C.J. Mundy, S.M. Kathmann, G.K. 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, no. 3:Art. No. 034508. PNNL-SA-56829. doi:10.1063/1.2820768
  • Kathmann S.M., B.J. Palmer, G.K. Schenter, and B.C. Garrett. 2008. "Activation Energies and Potentials of Mean Force for Water Cluster Evaporation." Journal of Chemical Physics 128, no. 6:Art. No. 064306. PNNL-SA-56857. doi:10.1063/1.2837282
  • Kathmann S.M., G.K. Schenter, and B.C. Garrett. 2008. "The Impact of Molecular Interactions on Atmospheric Aerosol Radiative Forcing." Advances in Quantum Chemistry 55. PNNL-SA-56605. doi:10.1016/S0065-3276(07)00220-1
  • Kathmann S.M., G.K. Schenter, and B.C. Garrett. 2008. "The Impact of Molecular Interactions on Atmospheric Aerosol Radiative Forcing." In Applications of Theoretical Methods to Atmospheric Science, Advances in Quantum Chemistry, edited by M Goodsite, M Johnson, J Sabin and E Brandas. 429-447. Burlington, Massachusetts:Academic Press. PNNL-SA-58350.
  • Kathmann S.M., G.K. Schenter, and S.S. Xantheas. 2008. "On the Determination of Monomer Dissociation Energies of Small Water Clusters from Photoionization Experiments." Journal of Physical Chemistry A 112, no. 9:1851-1853. PNNL-SA-58088. doi:10.1021/jp710624r
  • Mundy C.J., R.J. Rousseau, A. Curioni, S.M. Kathmann, and G.K. 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, 125, 012014. Bristol:IOP Publishing Ltd. PNNL-SA-61173. doi:10.1088/1742-6596/125/1/012014
  • Nichols P., E.J. Bylaska, G.K. Schenter, and W.A. De Jong. 2008. "Equatorial and Apical Solvent Shells of the UO22? Ion." Journal of Chemical Physics 128, no. 12:124507. PNNL-SA-58106. doi:10.1063/1.2884861
  • Parvanov V.M., G.K. Schenter, N.J. Hess, L.L. Daemen, M.A. Hartl, A.C. Stowe, and D.M. Camaioni, et al. 2008. "Materials for Hydrogen Storage: Structure and Dynamics of Borane Ammonia Complex." Dalton Transactions. PNNL-SA-58702. doi:10.1039/b718138h
  • Wang H., R.C. Bell, M.J. Iedema, G.K. Schenter, K. Wu, and J.P. Cowin. 2008. "Pyroelectricity of Water Ice." Journal of Physical Chemistry B 112, no. 20:6379-6389. PNNL-SA-55016. doi:10.1021/jp073870c

2007

  • Du S., J.S. Francisco, G.K. Schenter, and B.C. Garrett. 2007. "Ab initio and analytical intermolecular potential for ClO-H2O." Journal of Chemical Physics 126, no. 11:146-155. PNNL-SA-52366. doi:10.1063/1.2566537
  • Kathmann S.M., G.K. Schenter, and B.C. Garrett. 2007. "Comment on "Quantum Nature of the Sign Preference in Ion-Induced Nucleation"." Physical Review Letters 98, no. 10:Art.no.109603. PNNL-SA-49736.
  • Kathmann S.M., G.K. Schenter, and B.C. Garrett. 2007. "The Critical Role of Anharmonicity in Aqueous Ionic Clusters Relevant to Nucleation." Journal of Physical Chemistry C 111, no. 13:4977-4983. PNNL-SA-52117.
  • Li J., S.M. Kathmann, G.K. Schenter, and M.S. 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, no. 8:3294-3299. PNNL-SA-51976. doi:10.1021/jp066360b
  • Mundy C.J., S.M. Kathmann, and G.K. Schenter. 2007. "A Special Brew." Natural History 116, no. 9:32-36. PNNL-SA-55869.
  • Valiev M., B.C. Garrett, M.K. Tsai, K. Kowalski, S.M. Kathmann, G.K. 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, no. 5:51102 (1-4). PNNL-SA-55381.

2006

  • Dang L.X., G.K. Schenter, V.A. Glezakou, and J.L. Fulton. 2006. "Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+, and Cl- ions in solution." Journal of Physical Chemistry B 110, no. 47:23644-23654. PNNL-SA-51118.
  • Du S., J. Francisco, G.K. Schenter, T.D. Iordanov, B.C. Garrett, M. Dupuis, and J. Li. 2006. "The OH Radical-H2O Molecular Interaction Potential." Journal of Chemical Physics 124. PNNL-SA-48458. doi:10.1063/1.2200701
  • Fanourgakis G.S., G.K. Schenter, and S.S. Xantheas. 2006. "A quantitative account of quantum effects in liquid water." Journal of Chemical Physics 125, no. 14:Art. No. 141102. PNNL-SA-48955.
  • Francisco J.S., S.M. Kathmann, G.K. Schenter, L.X. Dang, S.S. Xantheas, B.C. Garrett, and S. Du, et al. 2006. A Computational Approach to Understanding Aerosol Formation and Oxidant Chemistry in the Troposphere. PNNL-15772. Richland, WA: Pacific Northwest National Laboratory.
  • Garrett B.C., G.K. Schenter, and A. Morita. 2006. "Molecular simulations of the transport of molecules across the liquid/vapor interface of water." Chemical Reviews 106, no. 4:1355-1374. PNNL-SA-48354.
  • Glezakou V.A., Y. Chen, J.L. Fulton, G.K. Schenter, and L.X. Dang. 2006. "Electronic Structure, Statistical Mechanical Simulations, and EXAFS Spectroscopy of Aqueous Potassium." Theoretical Chemistry Accounts 115, no. 2-3:86-99. PNNL-SA-45815. doi:10.1007/s00214-005-0054-4
  • Iordanov T.D., G.K. Schenter, and B.C. Garrett. 2006. "Sensitivity analysis of thermodynamic properties of liquid water: A General Approach to Improve Empirical Potentials." Journal of Physical Chemistry A 110, no. 2:762-771. PNNL-SA-45822.
  • Wick C.D., and G.K. Schenter. 2006. "Critical comparison of classical and quantum mechanical treatments of the phase equilibria of water." Journal of Chemical Physics 124. PNNL-SA-46206. doi:10.1063/1.2178322

2005

  • Garrett B.C., D.A. Dixon, D.M. Camaioni, D.M. Chipman, M.A. Johnson, C.D. Jonah, and G.A. Kimmel, et al. 2005. "Role of Water in Electron-Initiated Processes and Radical Chemistry: Issues and Scientific Advances." Chemical Reviews 105, no. 1:355-389. PNNL-SA-42304. doi:10.1021/cr030453x
  • Kathmann S.M., G.K. Schenter, and B.C. Garrett. 2005. "Ion-Induced Nucleation: The Importance of Chemistry." Physical Review Letters 94, no. 11:116104. PNNL-SA-42902.

2004

  • Daschbach J.L., G.K. Schenter, P. Ayotte, R.S. Smith, and B.D. Kay. 2004. "Helium Diffusion Through H2O and D2O Amorphous Ice: A Lattice Inverse Istope Effect." Physical Review Letters 92, no. 19:Art. no. 198306. PNNL-SA-40138.
  • Hodges M.P., R.J. Wheatley, G.K. Schenter, and A.H. Harvey. 2004. "Intermolecular potential and second virial coefficient of the water-hydrogen complex." Journal of Chemical Physics 120, no. 2:710-720. PNNL-SA-38945.
  • Kathmann S.M., G.K. Schenter, and B.C. Garrett. 2004. "Multicomponent Dynamical Nucleation Theory And Sensitivity Analysis." Journal of Chemical Physics 120, no. 19:9133-9141. PNNL-SA-40277.

2003

  • Dang L.X., G.K. Schenter, and J.L. Fulton. 2003. "EXAFS spectra of the dilute solutions of Ca2+ and Sr2+ in water and methanol." Journal of Physical Chemistry B 107, no. 50:14119-14123. PNNL-SA-39631.
  • Dupuis M., G.K. Schenter, B.C. Garrett, and E.E. Arcia. 2003. "Potentials of Mean Force With Ab Initio Mixed Hamiltonian Models of Solvation." Journal of Molecular Structure - Theochem 632, no. 1-3:173-183. PNNL-SA-38525.
  • Garrett B.C., S.M. Kathmann, and G.K. Schenter. 2003. "Thermochemistry and kinetics of evaporation and condensation for small water clusters." In Water in Confining Geometries, edited by V. Buch and J. P. Devlin. 25-51. New York, New York:Springer-Verlag. PNNL-SA-35985.
  • Schenter G.K., B.C. Garrett, and D.G. Truhlar. 2003. "Generalized Transition State Theory in Terms of the Potential of Mean Force." Journal of Chemical Physics 119, no. 12:5828-5833. PNNL-SA-37425. doi:10.1063/1.1597477
  • Suh Y.D., G.K. Schenter, L. Zhu, and H.P. Lu. 2003. "Probing Nanoscale Surface Enhanced Raman Scattering Fluctuation Dynamics using Correalted AFM and Confocal Ultramicroscopy." Ultramicroscopy 97, no. 1-4:89. PNNL-SA-36634.
  • Zhu L., G.K. Schenter, M. Micic, Y.D. Suh, N.A. Klymyshyn, and H.P. Lu. 2003. "Nano-Surface Enhanced Raman Scattering Fluctuation Dynamics." In Proceedings of the SPIE, 4962, 70. Bellingham, Washington:SPIE- The International Society for Optical Engineering. PNNL-SA-40457.

2002

  • Garrett B.C., R. Bianco, L.X. Dang, D.A. Dixon, M. Dupuis, J. Francisco, and B. Gertner, et al. 2002. A Computational Approach to Understanding Oxidant Chemistry and Aerosol Formation in the Troposphere. PNNL-14009. Richland, WA: Pacific Northwest National Laboratory.
  • Kathmann S.M., G.K. Schenter, and B.C. Garrett. 2002. "Understanding the Sensitivity of Nucleation Kinetics: A Case Study on Water." Journal of Chemical Physics 116, no. 12:5046-5057. PNNL-SA-35561.
  • Schenter G.K. 2002. "The Development of Effective Classical Potentials and the Quantum Statistical Mechanical Second Virial Coefficient of Water." Journal of Chemical Physics 117, no. 14:6573-6581. PNNL-SA-36664.
  • Schenter G.K., S.M. Kathmann, and B.C. Garrett. 2002. "Dynamical benchmarks of the nucleation kinetics of water." Journal of Chemical Physics 116, no. 10:4275-4280. PNNL-SA-35563.
  • Schenter G.K., S.M. Kathmann, and B.C. Garrett. 2002. "Equilibrium Constant for Water Dimerization: Analysis of the Partition Function for a Weakly Bound System." Journal of Physical Chemistry A 106, no. 8:1557-1566. PNNL-SA-35052.

2001

  • Mcrae R., G.K. Schenter, B.C. Garrett, Z. Svetlicic, and D.G. Truhlar. 2001. "Variational transition state theory evaluation of the rate constant for proton transfer in a polar solvent." Journal of Chemical Physics 115. PNNL-SA-34983.
  • Wu K., M.J. Iedema, G.K. Schenter, and J.P. Cowin. 2001. "Sculpting the Oil-Water Interface to Probe Ion Solvation." Journal of Physical Chemistry B 105, no. 13:2483-2498. PNNL-SA-33634.

2000

  • Kathmann S.M., G.K. Schenter, and B.C. Garrett. 2000. "Dynamical Nucleation Theory." In Nuclation and Atmospheric Aerosols 2000: 15th International Conference, AIP Conference Proceedings, edited by B. Hale and M. Kulmala, 534, 197-200. Melville, New York:Nucleation and atmospheric Aerosols. PNNL-SA-32459.
  • Kathmann S.M., G.K. Schenter, and B.C. Garrett. 2000. "Dynamical Nucleation Theory." In Nucleation and Atmospheric Aerosols 2000: 15th International Conference. AIP Conference Proceedings, 534, 1997-2000. Melville, New York:American Institute of Physics. PNNL-SA-32993.
  • Schenter G.K., B.C. Garrett, and G.A. Voth. 2000. "The Quantum Vibrational Dynamics of Cl-(H2O)n Clusters." Journal of Chemical Physics 113, no. 13:5171-5178. PNNL-SA-33196.

1999

  • Campbell L.W., J.J. Rehr, G.K. Schenter, M.I. Mccarthy, and D.A. Dixon. 1999. "XAFS Debye-Waller factors in aqueous Cr+3 from molecular dynamics." Journal of Synchrotron Radiation 6. PNNL-SA-31207.
  • Kathmann S.M., G.K. Schenter, and B.C. Garrett. 1999. "Dynamical Nucleation Theory: Calculation of Condenstion Rate Constants for Small Water Clusters." Journal of Chemical Physics 111, no. 10:4688-4697. PNNL-SA-31091.
  • Schenter G.K., H.P. Lu, and S.X. Xie. 1999. "Statistical Analyses and Theoretical Models of Single-Molecule Enzymatic Dynamics." Journal of Physical Chemistry A 103. PNNL-SA-32157.
  • Schenter G.K., S.M. Kathmann, and B.C. Garrett. 1999. "Dynamical Nucleation Theory: A New Molecular Approach to Vapor-Liquid Nucleation." Physical Review Letters 82, no. 17:3484-3487. PNNL-SA-30480.
  • Schenter G.K., S.M. Kathmann, and B.C. Garrett. 1999. "Variational Transition State Theory of Vapor Phase Nucleation." Journal of Chemical Physics 110, no. 16:7951-7959. PNNL-SA-30459.
  • Sieger M.T., G.K. Schenter, and T.M. Orlando. 1999. "Stimulated Desorption by Surface Electron Standing Waves." Physical Review Letters 82, no. 16:3348-3351. PNNL-SA-30430.

1998

  • Schenter G.K., B.C. Garrett, H. Gai, and L.X. 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, edited by William L. Hase. 1-33. Stamford, Connecticut:JAI Press, Inc. PNNL-SA-29541.

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