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Fundamental and Computational Sciences Directorate

Staff information

Sebastien Kerisit

Geochemistry
Computational Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-96
Richland, WA 99352

PNNL Publications

2018

  • Riechers S.L., and S.N. Kerisit. 2018. "Anisotropic Growth of Otavite on Calcite: Implications for Heteroepitaxial Growth Mechanisms." Crystal Growth & Design 18, no. 1:159-170. PNNL-SA-128035. doi:10.1021/acs.cgd.7b01055
  • Shen Z., S.N. Kerisit, A.G. Stack, and K.M. Rosso. 2018. "Free Energy Landscape of the Dissolution of Gibbsite at High pH." Journal of Physical Chemistry Letters 9, no. 7:1809-1814. PNNL-SA-132350. doi:10.1021/acs.jpclett.8b00484

2017

  • McBriarty M.E., J.A. Soltis, S.N. Kerisit, O. Qafoku, M.E. Bowden, E.J. Bylaska, and J.J. De Yoreo, et al. 2017. "Trace Uranium Partitioning in a Multi-Phase Nano-FeOOH System." Environmental Science & Technology 51, no. 9:4970-4977. PNNL-SA-123284. doi:10.1021/acs.est.7b00432
  • Prange M.P., L.W. Campbell, and S.N. Kerisit. 2017. "Electron-phonon scattering rates in complex polar crystals from ab initio calculations." Physical Review B 96, no. 10:104307. PNNL-SA-121463. doi:10.1103/PhysRevB.96.104307
  • Riechers S.L., K.M. Rosso, and S.N. Kerisit. 2017. "Nucleation and Epitaxy-Mediated Phase Transformation of a Precursor Cadmium Carbonate Phase at the Calcite/Water Interface." Journal of Physical Chemistry C 121, no. 9:5012-5019. PNNL-SA-122339. doi:10.1021/acs.jpcc.6b11727
  • Truex M.J., B.D. Lee, C.D. Johnson, N. Qafoku, J.E. Szecsody, J.E. Kyle, and M.M. Tfaily, et al. 2017. Conceptual Model of Iodine Behavior in the Subsurface at the Hanford Site. PNNL-24709 Rev. 2. Richland, WA: Pacific Northwest National Laboratory.
  • Xu M., S.L. Riechers, E.S. Ilton, Y. Du, L. Kovarik, T. Varga, and B.W. Arey, et al. 2017. "Manganese-Calcium Intermixing Facilitates Heteroepitaxial Growth at the (10-14) Calcite-Water Interface." Chemical Geology 470. PNNL-SA-125533. doi:10.1016/j.chemgeo.2017.09.001
  • Zhang X., Z. Shen, J. Liu, S.N. Kerisit, M.E. Bowden, M.L. Sushko, and J.J. De Yoreo, et al. 2017. "Direction-Specific Interaction Forces Underlying ZnO Crystal Growth by Oriented Attachment." Nature Communications 8. PNNL-SA-127665. doi:10.1038/s41467-017-00844-6

2016

  • Hopf J., S.N. Kerisit, F. Angeli, T.M. Charpentier, J.P. Icenhower, B.P. McGrail, and C.F. Windisch, et al. 2016. "Glass-water interaction: Effect of high-valence cations on glass structure and chemical durability." Geochimica et Cosmochimica Acta 181. PNNL-SA-116892. doi:10.1016/j.gca.2016.02.023
  • Ilton E.S., J.E. Post, P.J. Heaney, F.T. Ling, and S.N. Kerisit. 2016. "XPS Determination of Mn Oxidation States in Mn (Hydr)oxides." Applied Surface Science 366. PNNL-SA-113206. doi:10.1016/j.apsusc.2015.12.159
  • Kerisit S.N., E.J. Bylaska, m.s. Massey, M.E. McBriarty, and E.S. Ilton. 2016. "Ab Initio Molecular Dynamics of Uranium Incorporated in Goethite (a-FeOOH): Interpretation of X-Ray Absorption Spectroscopy of Trace Polyvalent Metals." Inorganic Chemistry 55, no. 22:11736-11746. PNNL-SA-119375. doi:10.1021/acs.inorgchem.6b01773
  • Kerisit S.N., M. Okumura, K.M. Rosso, and M. Machida. 2016. "Molecular Simulation of Cesium Adsorption at the Basal Surface of Phyllosilicate Minerals." Clays and Clay Minerals 64, no. 4:389-400. PNNL-SA-113727.
  • Neeway J.J., S.N. Kerisit, J. Liu, J. Zhang, Z. Zhu, B.J. Riley, and J.V. Ryan. 2016. "Ion-Exchange Interdiffusion Model with Potential Application to Long-Term Nuclear Waste Glass Performance." Journal of Physical Chemistry C 120, no. 17:9374-9384. PNNL-SA-116172. doi:10.1021/acs.jpcc.6b03681
  • Zachara J.M., S.L. Brantley, J.D. Chorover, R.P. Ewing, S.N. Kerisit, C. Liu, and E. Perfect, et al. 2016. "Internal Domains of Natural Porous Media Revealed: Critical Locations for Transport, Storage, and Chemical Reaction." Environmental Science & Technology 50, no. 6:2811-2829. PNNL-SA-113657. doi:10.1021/acs.est.5b05015

2015

  • Ilton E.S., T.C. Droubay, A.M. Chaka, L. Kovarik, T. Varga, B.W. Arey, and S.N. Kerisit. 2015. "Epitaxial single-crystal thin films of MnxTi1-xO2-d grown on (rutile)TiO2 substrates with pulsed laser deposition: Experiment and theory." Surface Science 632. PNNL-SA-102453. doi:10.1016/j.susc.2014.10.013
  • Kerisit S.N., E.M. Pierce, and J.V. Ryan. 2015. "Monte Carlo Simulations of Coupled Diffusion and Surface Reactions during the Aqueous Corrosion of Borosilicate Glasses." Journal of Non-crystalline Solids 408. PNNL-SA-102399. doi:10.1016/j.jnoncrysol.2014.07.020
  • Kerisit S.N., M. Vijayakumar, K. Han, and K.T. Mueller. 2015. "Solvation structure and transport properties of alkali cations in dimethyl sulfoxide under exogenous static electric fields." Journal of Chemical Physics 142, no. 22:224502. PNNL-SA-108842. doi:10.1063/1.4921982
  • Kerisit S.N., P.P. Zarzycki, and K.M. Rosso. 2015. "Computational Molecular Simulation of the Oxidative Adsorption of Ferrous Iron at the Hematite (001)-Water Interface." Journal of Physical Chemistry C 119, no. 17:9242-9252. PNNL-SA-107228. doi:10.1021/jp512422h
  • Liu C., Y. Liu, S.N. Kerisit, and J.M. Zachara. 2015. "Pore-Scale Process Coupling and Effective Surface Reaction Rates in Heterogeneous Subsurface Materials." Reviews in Mineralogy and Geochemistry 80, no. 1:191-216. PNNL-SA-106979. doi:10.2138/rmg.2015.80.06
  • Prange M.P., L.W. Campbell, D. Wu, F. Gao, and S.N. Kerisit. 2015. "Calculation of energy relaxation rates of fast particles by phonons in crystals." Physical Review. B, Condensed Matter 91, no. 10:Article No. 104305. PNNL-SA-106420. doi:10.1103/PhysRevB.91.104305
  • Xu M., E.S. Ilton, M.H. Engelhard, O. Qafoku, A.R. Felmy, K.M. Rosso, and S.N. Kerisit. 2015. "Heterogeneous growth of cadmium and cobalt carbonate phases at the (1014) calcite surface." Chemical Geology 397. PNNL-SA-104045. doi:10.1016/j.chemgeo.2015.01.003
  • Zarzycki P.P., S.N. Kerisit, and K.M. Rosso. 2015. "Molecular Dynamics Study of Fe(II) Adsorption, Electron Exchange, and Mobility at Goethite (alpha-FeOOH) Surfaces." Journal of Physical Chemistry C 119, no. 6:3111-3123. PNNL-SA-109629. doi:10.1021/jp511086r

2014

  • Gao F., S.N. Kerisit, Y. Xie, D. Wu, M.P. Prange, R.M. Van Ginhoven, and L.W. Campbell, et al. 2014. Science-Driven Candidate Search for New Scintillator Materials. PNNL-22859. Richland, WA: Pacific Northwest National Laboratory.
  • Kerisit S.N., A.M. Chaka, T.C. Droubay, and E.S. Ilton. 2014. "Shell Model for Atomistic Simulation of Lithium Diffusion in Mixed Mn/Ti Oxides." Journal of Physical Chemistry C 118, no. 42:24231-24239. PNNL-SA-102922. doi:10.1021/jp506025k
  • Kerisit S.N., and C. Liu. 2014. "Molecular Dynamics Simulations of Uranyl and Uranyl Carbonate Adsorption at Alumino-silicate Surfaces." Environmental Science & Technology 48, no. 7:3899-3907. PNNL-SA-99937. doi:10.1021/es405387c
  • Kerisit S.N., B. Schwenzer, and M. Vijayakumar. 2014. "Effects of Oxygen-Containing Functional Groups on Supercapacitor Performance." Journal of Physical Chemistry Letters 5, no. 13:2330-2334. PNNL-SA-102736. doi:10.1021/jz500900t
  • Kerisit S.N., F. Gao, Y. Xie, L.W. Campbell, D. Wu, and M.P. Prange. 2014. Science-Driven Candidate Search for New Scintillator Materials: FY 2014 Annual Report. PNNL-23752. Richland, WA: Pacific Northwest National Laboratory.
  • Kerisit S.N., F. Gao, Y. Xie, L.W. Campbell, R.M. Van Ginhoven, Z. Wang, and M.P. Prange, et al. 2014. Validated Models for Radiation Response and Signal Generation in Scintillators: Final Report. PNNL-23817. Richland, WA: Pacific Northwest National Laboratory.
  • Kerisit S.N., Z. Wang, R. Williams, J. Grim, and F. Gao. 2014. "Kinetic Monte Carlo simulations of scintillation processes in NaI(Tl)." IEEE Transactions on Nuclear Science 61, no. 2:860-869. PNNL-SA-94083. doi:10.1109/TNS.2014.2300142
  • Neeway J.J., S.N. Kerisit, S. Gin, Z. Wang, Z. Zhu, and J.V. Ryan. 2014. "Low-temperature lithium diffusion in simulated high-level boroaluminosilicate nuclear waste glasses." Journal of Non-crystalline Solids 405. PNNL-SA-104115. doi:10.1016/j.jnoncrysol.2014.08.053
  • Pierce E.M., P. Frugier, L.J. Criscenti, K.D. Kwon, and S.N. Kerisit. 2014. "Modeling Interfacial Glass-Water Reactions: Recent Advances and Current Limitations." International Journal of Applied Glass Science 5, no. 4:421-435. PNNL-SA-96973. doi:10.1111/ijag.12077
  • Prange M.P., D. Wu, Y. Xie, L.W. Campbell, F. Gao, and S.N. Kerisit. 2014. "Radiation response of inorganic scintillators: Insights from Monte Carlo simulations." In Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XVI, August 18-20, 2014, San Diego, California. Proceedings of SPIE, edited by A Burger, et al, 9213, Paper No. 92130L. Bellingham, Washington:SPIE. PNNL-SA-104163. doi:10.1117/12.2063818
  • Schwenzer B., S.N. Kerisit, and M. Vijayakumar. 2014. "Anion pairs in room temperature ionic liquids predicted by molecular dynamics simulation, verified by spectroscopic characterization." RSC Advances 4, no. 11:5457-5460. PNNL-SA-99013. doi:10.1039/C3RA46069J
  • Xu M., L. Kovarik, B.W. Arey, A.R. Felmy, K.M. Rosso, and S.N. Kerisit. 2014. "Kinetics and Mechanisms of Cadmium Carbonate Heteroepitaxial Growth at the Calcite (1014) Surface." Geochimica et Cosmochimica Acta 134. PNNL-SA-96079. doi:10.1016/j.gca.2013.11.036

2013

  • Fenter P., S.N. Kerisit, P. Raiteri, and J.D. Gale. 2013. "Is the Calcite-Water Interface Understood? Direct Comparisons of Molecular Dynamics Simulations with Specular X-ray Reflectivity Data." Journal of Physical Chemistry C 117, no. 10:5028-5042. PNNL-SA-91841. doi:10.1021/jp310943s
  • Gao F., S.N. Kerisit, Y. Xie, D. Wu, M.P. Prange, R.M. Van Ginhoven, and L.W. Campbell, et al. 2013. Science-Driven Candidate Search for New Scintillator Materials FY 2013 Annual Report. PNNL-22871. Richland, WA: Pacific Northwest National Laboratory.
  • Gao F., Y. Xie, Z. Wang, S.N. Kerisit, D. Wu, L.W. Campbell, and R.M. Van Ginhoven, et al. 2013. "Monte Carlo Simulation of Gamma-Ray Response of BaF2 and CaF2." Journal of Applied Physics 114, no. 17:Article No. 173512. PNNL-SA-99962. doi:10.1063/1.4828718
  • Kerisit S.N., and C. Liu. 2013. "Structure, Kinetics, and Thermodynamics of the Aqueous Uranyl(VI) Cation." Journal of Physical Chemistry A 117, no. 30:6421-6432. PNNL-SA-95270. doi:10.1021/jp404594p
  • Kerisit S.N., E.J. Bylaska, and A.R. Felmy. 2013. "Water and Carbon Dioxide Adsorption at Olivine Surfaces." Chemical Geology 359. PNNL-SA-96624. doi:10.1016/j.chemgeo.2013.10.004
  • Kerisit S.N., J.V. Ryan, and E.M. Pierce. 2013. "Monte Carlo Simulations of the Corrosion of Aluminoborosilicate Glasses." Journal of Non-crystalline Solids 378. PNNL-SA-95303. doi:10.1016/j.jnoncrysol.2013.07.014
  • Liu C., J. Shang, S.N. Kerisit, J.M. Zachara, and W. Zhu. 2013. "Scale-Dependent Rates of Uranyl Surface Complexation Reaction in Sediments." Geochimica et Cosmochimica Acta 105. PNNL-SA-75094. doi:10.1016/j.gca.2012.12.003
  • Pierce E.M., S.N. Kerisit, E.J. Krogstad, S.D. Burton, B.N. Bjornstad, V.L. Freedman, and K.J. Cantrell, et al. 2013. Integrated Disposal Facility FY 2012 Glass Testing Summary Report. PNNL-21812 Rev. 1. Richland, WA: Pacific Northwest National Laboratory.
  • Wang Z., R. Williams, J. Grim, F. Gao, and S.N. Kerisit. 2013. "Kinetic Monte Carlo simulations of excitation density dependent scintillation in CsI and CsI(Tl)." Physica Status Solidi B, Basic Research 250, no. 8:1532-1540. PNNL-SA-92124. doi:10.1002/pssb.201248587
  • Williams R., J. Grim, Q. Li, K.B. Ucer, G.A. Bizarri, S.N. Kerisit, and F. Gao, et al. 2013. "Experimental and computational results on exciton/free-carrier ratio, hot/thermalized carrier diffusion, and linear/nonlinear rate constants affecting scintillator proportionality." In Hard X-Ray, Gamma-Ray, and Neutron Detector Physics XV, August 25, 2013, San Diego, California. Proceedings of the SPIE, edited by M Fiederle, et al, 8852, Paper No. 88520J. Bellingham, Washington:SPIE. PNNL-SA-99335. doi:10.1117/12.2027716

2012

  • Kerisit S.N., and C. Liu. 2012. "Diffusion and Adsorption of Uranyl Carbonate Species in Nanosized Mineral Fractures." Environmental Science & Technology 46, no. 3:1632-1640. PNNL-SA-82712. doi:10.1021/es2027696
  • Kerisit S.N., and E.M. Pierce. 2012. "Monte Carlo Simulations of the Dissolution of Borosilicate Glasses in Near-Equilibrium Conditions." Journal of Non-crystalline Solids 358, no. 10:1324-1332. PNNL-SA-84928. doi:10.1016/j.jnoncrysol.2012.03.003
  • Kerisit S.N., J.H. Weare, and A.R. Felmy. 2012. "Structure and Dynamics of Forsterite-scCO2/H2O Interfaces as a Function of Water Content." Geochimica et Cosmochimica Acta 84. PNNL-SA-81856. doi:10.1016/j.gca.2012.01.038
  • Wang Z., Y. Xie, L.W. Campbell, F. Gao, and S.N. Kerisit. 2012. "Monte Carlo simulations of electron thermalization in alkali iodide and alkaline-earth fluoride scintillators." Journal of Applied Physics 112, no. 1:014906. PNNL-SA-85589. doi:10.1063/1.4736088
  • Yu J., M.L. Sushko, S.N. Kerisit, K.M. Rosso, and J. Liu. 2012. "Kinetic Monte Carlo Study of Ambipolar Lithium Ion and Electron-Polaron Diffusion into Nanostructured TiO2." The Journal of Physical Chemistry Letters 3, no. 15:2076-2081. PNNL-SA-87002. doi:10.1021/jz300562v

2011

  • Gao F., Y. Xie, S.N. Kerisit, L.W. Campbell, and W.J. Weber. 2011. "Yield, variance and spatial distribution of electron-hole pairs in CsI." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 652, no. 1:564-567. PNNL-SA-76382. doi:10.1016/j.nima.2010.08.063
  • Kerisit S.N. 2011. "Water Structure at Hematite-Water Interfaces." Geochimica et Cosmochimica Acta 75, no. 8:2043-2061. PNNL-SA-78242. doi:10.1016/j.gca.2011.01.026
  • Kerisit S.N., A.R. Felmy, and E.S. Ilton. 2011. "Atomistic Simulations of Uranium Incorporation into Iron (Hydr)Oxides." Environmental Science & Technology 45, no. 7:2770-2776. PNNL-SA-76491.
  • Kerisit S.N., and E.M. Pierce. 2011. "Monte Carlo Simulations of the Dissolution of Borosilicate and Aluminoborosilicate Glasses in Dilute Aqueous Solutions." Geochimica et Cosmochimica Acta 75, no. 18:5296-5309. PNNL-SA-75626. doi:10.1016/j.gca.2011.06.036
  • Pierce E.M., D.H. Bacon, S.N. Kerisit, C.F. Windisch, K.J. Cantrell, M.M. Valenta, and S.D. Burton, et al. 2011. Integrated Disposal Facility FY2011 Glass Testing Summary Report. PNNL-20781. Richland, WA: Pacific Northwest National Laboratory.
  • Vijayakumar M., S.N. Kerisit, K.M. Rosso, S.D. Burton, J.A. Sears, Z. Yang, and G.L. Graff, et al. 2011. "Lithium Diffusion in Li4Ti5O12 at High Temperatures." Journal of Power Sources 196, no. 4:2211-2220. PNNL-SA-70935.
  • Wang Z., Y. Xie, B.D. Cannon, L.W. Campbell, F. Gao, and S.N. Kerisit. 2011. "Computer Simulation of Electron Thermalization in CsI and CsI(Tl)." Journal of Applied Physics 110, no. 6:Article No. 064903. PNNL-SA-81306. doi:10.1063/1.3632969
  • Zarzycki P.P., S.N. Kerisit, and K.M. Rosso. 2011. "Computational methods for intramolecular electron transfer in a ferrous-ferric iron complex." Journal of Colloid and Interface Science 361, no. 1:293-306. PNNL-SA-70607.

2010

  • Kerisit S.N., and C. Liu. 2010. "Molecular Simulation of the Diffusion of Uranyl Carbonate Species in Aqueous Solution." Geochimica et Cosmochimica Acta 74, no. 17:4937-4952. PNNL-SA-70582. doi:10.1016/j.gca.2010.06.007
  • Kerisit S.N., K.M. Rosso, Z. Yang, and J. Liu. 2010. "Computer Simulation of the Phase Stabilities of Lithiated TiO2 Polymorphs." Journal of Physical Chemistry C 114, no. 44:19096-19107. PNNL-SA-66929. doi:10.1021/jp103809s
  • Pierce E.M., D.H. Bacon, S.N. Kerisit, C.F. Windisch, K.J. Cantrell, M.M. Valenta, and S.D. Burton, et al. 2010. Integrated Disposal Facility FY2010 Glass Testing Summary Report. PNNL-19736. Richland, WA: Pacific Northwest National Laboratory.
  • Skomurski F.N., S.N. Kerisit, and K.M. Rosso. 2010. "Structure, Charge Distribution, and Electron Hopping Dynamics in Magnetite (Fe3O4) (100) Surfaces from First Principles." Geochimica et Cosmochimica Acta 74, no. 15:4234-4248. PNNL-SA-70307.
  • Van Ginhoven R.M., J.E. Jaffe, S.N. Kerisit, and K.M. Rosso. 2010. "Trapping of Holes and Excitons in Scintillators: CsI and LaX3 (X = Cl, Br)." IEEE Transactions on Nuclear Science 57, no. 4:2303-2308. PNNL-SA-71132. doi:10.1109/TNS.2010.2052468
  • Zarzycki P.P., S.N. Kerisit, and K.M. Rosso. 2010. "Molecular Dynamics Study of the Electrical Double Layer at Silver Chloride Electrolyte Interfaces." Journal of Physical Chemistry C 114, no. 19:8905-8916. PNNL-SA-70171.

2009

  • Bickmore B.R., K.M. Rosso, I. Brown, and S.N. Kerisit. 2009. "Bond-Valence Constraints on Liquid Water Structure." Journal of Physical Chemistry A 113, no. 9:1847-1857. PNNL-SA-62420.
  • Kerisit S.N., and C. Liu. 2009. "Molecular Simulations of Water and Ion Diffusion in Nanosized Mineral Fractures." Environmental Science & Technology 43, no. 3:777-782. PNNL-SA-60943.
  • Kerisit S.N., and K.M. Rosso. 2009. "Transition Path Sampling of Water Exchange Rates and Mechanisms around Aqueous Ions." Journal of Chemical Physics 131, no. 11:Article Number: 114512. PNNL-SA-62626.
  • Kerisit S.N., K.M. Rosso, B.D. Cannon, F. Gao, and Y. Xie. 2009. "Computer Simulation of the Light Yield Nonlinearity of Inorganic Scintillators." Journal of Applied Physics 105, no. 11:Art. No. 114915. PNNL-SA-62624.
  • Kerisit S.N., K.M. Rosso, Z. Yang, and J. Liu. 2009. "Dynamics of coupled lithium/electron diffusion in TiO2 polymorphs." Journal of Physical Chemistry C 113, no. 49:20998-21007. PNNL-SA-66930.
  • Shi L., D. Richardson, Z. Wang, S.N. Kerisit, K.M. Rosso, J.M. Zachara, and J.K. Fredrickson. 2009. "The Roles of Outer Membrane Cytochromes of Shewanella and Geobacter in Extracellular Electron Transfer." Environmental Microbiology Reports 1, no. 4:220-227. PNNL-SA-64248. doi:10.1111/j.1758-2229.2009.00035.x
  • Vijayakumar M., S.N. Kerisit, C.M. Wang, Z. Nie, K.M. Rosso, Z. Yang, and G.L. Graff, et al. 2009. "Effect of Chemical Lithium Intercalation into Rutile TiO2 Nanorods." Journal of Physical Chemistry C 113, no. 32:14567-14574. PNNL-SA-66004. doi:10.1021/jp904148z
  • Vijayakumar M., S.N. Kerisit, Z. Yang, G.L. Graff, J. Liu, J.A. Sears, and S.D. Burton, et al. 2009. "A Combined 6,7Li NMR and Molecular Dynamics Study of Li Diffusion in Li2TiO3." Journal of Physical Chemistry C 113, no. 46:20108-20116. PNNL-SA-67583. doi:10.1021/jp9072125
  • Yang Z., D. Choi, S.N. Kerisit, K.M. Rosso, D. Wang, J. Zhang, and G.L. Graff, et al. 2009. "Nanostructures and Lithium Electrochemical Reactivity of Lithium Titanites and Titanium Oxides: A Review." Journal of Power Sources 192, no. 2:588-598. PNNL-SA-62209. doi:10.1016/j.jpowsour.2009.02.038

2008

  • Kerisit S.N., C. Liu, and E.S. Ilton. 2008. "Molecular dynamics simulations of the orthoclase (001)- and (010)-water interfaces." Geochimica et Cosmochimica Acta 72, no. 6:1481-1497. PNNL-SA-57227.
  • Kerisit S.N., K.M. Rosso, and B.D. Cannon. 2008. "Kinetic Monte Carlo Model of Scintillation Mechanisms in CsI and CsI(Tl)." IEEE Transactions on Nuclear Science 55, no. 3 Pt. 2:1251-1258. PNNL-SA-55917. doi:10.1109/TNS.2008.922830
  • Kerisit S.N., N.A. Deskins, K.M. Rosso, and M. Dupuis. 2008. "A Shell Model for Atomistic Simulation of Charge Transfer in Titania." Journal of Physical Chemistry C 112, no. 20:7678-7688. PNNL-SA-58536. doi:10.1021/jp8007865
  • Parker S.C., J.P. Allen, C. Arrouvel, D. Spagnoli, S.N. Kerisit, and S.C. Dean. 2008. "Molecular simulation of mineral surfaces and the role of impurities on surface stability." In Perspectives on Inorganic, Organic, and Biological Crystal Growth: from Fundamentals to Applications, edited by M Skowronski, J De Yoreo, and CA Wang. 268-287. Melville, New York:American Institute of Physics. PNNL-SA-57092.

2007

  • Deskins N.A., S.N. Kerisit, K.M. Rosso, and M. Dupuis. 2007. "Molecular Dynamics Characterization of Rutile-Anatase Interfaces." Journal of Physical Chemistry C 111, no. 26:9290-9298. PNNL-SA-53985. doi:10.1021/jp0713211
  • Kerisit S.N., and K.M. Rosso. 2007. "Kinetic Monte Carlo Model of Charge Transport in Hematite (a-Fe2O3)." Journal of Chemical Physics 127, no. 12:Art. No. 124706. PNNL-SA-54769. doi:10.1063/1.2768522
  • Kerisit S.N., K.M. Rosso, M. Dupuis, and M. Valiev. 2007. "Molecular Computational Investigation of Electron Transfer Kinetics across Cytochrome-Iron Oxide Interfaces." Journal of Physical Chemistry C 111, no. 30:11363-11375. PNNL-SA-54356.

2006

  • Kerisit S.N., and K.M. Rosso. 2006. "Computer Simulation of Electron Transfer at Hematite Surfaces." Geochimica et Cosmochimica Acta 70, no. 8:1888-1903. PNNL-SA-46906. doi:10.1016/j.gca.2005.12.021
  • Kerisit S.N., E.S. Ilton, and S.C. Parker. 2006. "Molecular Dynamics Simulations of Electrolyte Solutions at the (100) Goethite Surface." Journal of Physical Chemistry B 110, no. 41:20491-20501. PNNL-SA-51008. doi:10.1021/jp0636569
  • Spagnoli D., D.J. Cooke, S.N. Kerisit, and S.C. Parker. 2006. "Molecular Dynamics Simulations of the Interaction Between the Surfaces of Polar Solids and Aqueous Solutions." Journal of Materials Chemistry 16, no. 20:1997-2006. PNNL-SA-49719.
  • Spagnoli D., S.N. Kerisit, and S.C. Parker. 2006. "Atomistic Simulation of the Free Energies of Dissolution of Ions from Flat and Stepped Calcite Surfaces." Journal of Crystal Growth 294, no. 1:103-110. PNNL-SA-50057.
  • Wander M.C., S.N. Kerisit, K.M. Rosso, and M.A. Schoonen. 2006. "Kinetics of Triscarbonato Uranyl Reduction by Aqueous Ferrous Iron: A Theoretical Study." Journal of Physical Chemistry A 110, no. 31:9691-9701. PNNL-SA-47151. doi:10.1021/jp062325t

2005

  • Kerisit S.N., and K.M. Rosso. 2005. "Charge Transfer in FeO: A combined Molecular-Dynamics and Ab Initio Study." Journal of Chemical Physics 123. PNNL-SA-46961. doi:10.1063/1.2137319

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