Skip to Main Content U.S. Department of Energy
Fundamental and Computational Sciences Directorate

Staff information

Kevin

Kevin Rosso

Physical Sciences
Lab Fellow, Team Lead, Chemist
Pacific Northwest National Laboratory
PO Box 999
MSIN: K8-96
Richland, WA 99352

Biography

Dr. Kevin Rosso is a Laboratory Fellow and the Associate Director for the Physical Sciences Division, Geochemistry Group. Dr. Rosso joined Pacific Northwest National Laboratory in 1998 and is recognized for his work to creatively address long-standing problems in mineral surface chemistry related to reactivity and electron exchange at the mineral-water interface. Dr. Rosso's current projects include the following: (1) characterizing the kinetics and mechanisms of elementary charge and ion transport processes in redox transformation of iron oxide minerals, (2) predicting molecular-scale electron transfer kinetics in microbially-mediated reduction of bioavailable iron in subsurface environments, (3) studying mechanisms of heterogeneous reduction of contaminant U(VI) and Tc(VII) by Fe(II)-bearing minerals, (4) simulation of coupled charge and ion transport in transition metal oxide electrodes for advanced materials applications, (5) probing mechanisms and kinetics of mineral transformation to metal carbonates for geological carbon sequestration, and (6) studying mechanisms of uptake and retention of uranium in sediments.

For example, Kevin Rosso and Paul Meakin produced an article in the Journal of Chemical Physics on simple kinetic Monte Carlo models for dissolution pitting induced by crystal defences.

Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The article appeared in The Journal of Chemical Physics.

Research Interests

  • Elucidating the relationships between the atomic and electronic structure of natural materials with their reactivity and physical properties, particularly at surfaces, using various concepts and tools of surface science, chemistry, solid state physics, and crystal chemistry.

Education and Credentials

  • Ph.D., Geochemistry, Virginia Polytechnic Institute and State University
  • M.S., Geochemistry, Virginia Polytechnic Institute and State University
  • B.S. Geological Sciences, California State Polytechnic University, Pomona

Awards and Recognitions

PNNL Publications

2018

  • Andrade de Notini L., D. Latta, A. Neumann, C.I. Pearce, M. Sassi, A.T. N'Diaye, and K.M. Rosso, et al. 2018. "The role of defects in Fe(II) - goethite electron transfer." Environmental Science & Technology 52, no. 5:2751-2759. PNNL-SA-131667. doi:10.1021/acs.est.7b05772
  • Bagus P.S., C.J. Nelin, M. Sassi, E.S. Ilton, and K.M. Rosso. 2018. "Consequences of Realistic Embedding for the L2,3 Edge XAS of a-Fe2O3." Physical Chemistry Chemical Physics. PCCP 20, no. 6:4396-4403. PNNL-SA-131666. doi:10.1039/c7cp06926j
  • Huestis P.I., C.I. Pearce, X. Zhang, A.T. N'Diaye, K.M. Rosso, and J. Laverne. 2018. "Radiolytic Stability of Gibbsite and Boehmite with Adsorbed Water." Journal of Nuclear Materials 501. PNNL-SA-131809. doi:10.1016/j.jnucmat.2018.01.043
  • McBriarty M.E., J. Stubbs, P. Eng, and K.M. Rosso. 2018. "Potential-specific structure at the hematite-electrolyte interface." Advanced Functional Materials 28, no. 8:Article No. 1705618. PNNL-SA-128852. doi:10.1002/adfm.201705618
  • Qafoku O., E.S. Ilton, M.E. Bowden, L. Kovarik, X. Zhang, R.K. Kukkadapu, and M.H. Engelhard, et al. 2018. "Synthesis of Nanometer-Sized Fayalite and Magnesium-Iron(II) Mixture Olivines." Journal of Colloid and Interface Science 515. PNNL-SA-131663. doi:10.1016/j.jcis.2018.01.036
  • 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
  • Taylor S.D., J. Liu, B.W. Arey, D.K. Schreiber, D.E. Perea, and K.M. Rosso. 2018. "Resolving Iron(II) Sorption and Oxidative Growth on Hematite (001) Using Atom Probe Tomography." Journal of Physical Chemistry C 122, no. 7:3903-3914. PNNL-SA-130858. doi:10.1021/acs.jpcc.7b11989
  • Zhang X., W. Cui, K. Page, C.I. Pearce, M.E. Bowden, T.R. Graham, and Z. Shen, et al. 2018. "Size and Morphology Controlled Synthesis of Boehmite Nanoplates and Crystal Growth Mechanisms." Crystal Growth & Design 18, no. 6:3596-3606. PNNL-SA-132799. doi:10.1021/acs.cgd.8b00394

2017

  • Bagus P.S., C.J. Nelin, E.S. Ilton, M. Sassi, and K.M. Rosso. 2017. "Analysis of X-ray adsorption edges: L2,3 edge of FeCl4-." Journal of Chemical Physics 147, no. 22:Article No. 224306. PNNL-SA-131505. doi:10.1063/1.5006223
  • Collins R.N., and K.M. Rosso. 2017. "Mechanisms and Rates of U(VI) Reduction by Fe(II) in Homogeneous Aqueous Solution and the Role of U(V) Disproportionation." Journal of Physical Chemistry A 121, no. 35:6603-6613. PNNL-SA-131304. doi:10.1021/acs.jpca.7b05965
  • Hu J.Z., X. Zhang, N.R. Jaegers, C. Wan, T.R. Graham, M.Y. Hu, and C.I. Pearce, et al. 2017. "Transitions in Al Coordination During Gibbsite Crystallization Using High-Field 27Al and 23Na MAS NMR Spectroscopy." Journal of Physical Chemistry C 121, no. 49:27555-27565. PNNL-SA-130259. doi:10.1021/acs.jpcc.7b10424
  • Kedra-Krolik K., K.M. Rosso, and P.P. Zarzycki. 2017. "Probing size-dependent electrokinetics of hematite aggregates." Journal of Colloid and Interface Science 488. PNNL-SA-125768. doi:10.1016/j.jcis.2016.11.004
  • 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
  • McBriarty M.E., G. von Rudorff, J. Stubbs, P. Eng, J. Blumberger, and K.M. Rosso. 2017. "Dynamic stabilization of metal oxide-water interfaces." Journal of the American Chemical Society 139, no. 7:2581-2584. PNNL-SA-122558. doi:10.1021/jacs.6b13096
  • Medasani B.K., M.L. Sushko, K.M. Rosso, D.K. Schreiber, and S.M. Bruemmer. 2017. "Vacancies and vacancy-mediated self diffusion in Cr2O3: A first principles study." Journal of Physical Chemistry C 121, no. 3:1817-1831. PNNL-SA-122129. doi:10.1021/acs.jpcc.7b00071
  • Qafoku O., C.I. Pearce, A. Neumann, L. Kovarik, M. Zhu, E.S. Ilton, and M.E. Bowden, et al. 2017. "Tc(VII) and Cr(VI) Interaction with a Naturally Reduced Ferruginous Smectite from the Redox Transition Zone." Environmental Science & Technology 51, no. 16:9042-9052. PNNL-SA-127378. doi:10.1021/acs.est.7b02191
  • Rai D., A. Kitamura, and K.M. Rosso. 2017. "A Thermodynamic Model for the Solubility of HfO2(am) in the Aqueous K+-HCO3--CO32--OH--H2O System." Radiochimica Acta 105, no. 8:637-647. PNNL-SA-123836. doi:10.1515/ract-2016-2623
  • 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
  • Sassi M., C.I. Pearce, P.S. Bagus, E. Arenholz, and K.M. Rosso. 2017. "First-Principles Fe L2,3-Edge and O K-Edge XANES and XMCD Spectra for Iron Oxides." Journal of Physical Chemistry A 121, no. 40:7613-7618. PNNL-SA-131673. doi:10.1021/acs.jpca.7b08392
  • Schaef H.T., N. Loganathan, G.M. Bowers, R.J. Kirkpatrick, A.O. Yazaydin, S.D. Burton, and D.W. Hoyt, et al. 2017. "Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO2." ACS Applied Materials & Interfaces. PNNL-SA-127664. doi:10.1021/acsami.7b10590
  • Soltis J.A., A. Schwartzberg, P.P. Zarzycki, R. Penn, K.M. Rosso, and B. Gilbert. 2017. "Electron Mobility and Trapping in Ferrihydrite Nanoparticles." ACS Earth and Space Chemistry 1, no. 4:216-226. PNNL-SA-126107. doi:10.1021/acsearthspacechem.7b00030
  • Stoerzinger K.A., C.I. Pearce, T.C. Droubay, V. Shutthanandan, A. Shavorskiy, H. Bluhm, and K.M. Rosso. 2017. "Impact of Ti Incorporation on Hydroxylation and Wetting of Fe3O4." Journal of Physical Chemistry C 121, no. 35:19288-19295. PNNL-SA-128589. doi:10.1021/acs.jpcc.7b06258
  • Taylor S.D., U. Becker, and K.M. Rosso. 2017. "Electron Transfer Pathways Facilitating U(VI) Reduction by Fe(II) on Al- vs. Fe-Oxides." Journal of Physical Chemistry C 121, no. 36:19887-19903. PNNL-SA-128508. doi:10.1021/acs.jpcc.7b06893
  • Zarzycki P.P., and K.M. Rosso. 2017. "Stochastic Simulation of Isotopic Exchange Mechanisms for Fe(II)-Catalyzed Recrystallization of Goethite." Environmental Science & Technology 51, no. 13:7552-7559. PNNL-SA-129114. doi:10.1021/acs.est.7b01491
  • Zhang X., X. Zhang, T.R. Graham, C.I. Pearce, B.L. Mehdi, A.T. N'Diaye, and S.N. Kerisit, et al. 2017. "Fast Synthesis of Gibbsite Nanoplates and Process Optimization using Box-Behnken Experimental Design." Crystal Growth & Design 17, no. 12:6801-6808. PNNL-SA-129361. doi:10.1021/acs.cgd.7b01400
  • Zhang X., Y. He, M.L. Sushko, J. Liu, L. Luo, J.J. De Yoreo, and S.X. Mao, et al. 2017. "Direction-Specific van der Waals Attraction Between Rutile TiO2 Nanocrystals." Science 356, no. 6336:434-437. PNNL-SA-122696. doi:10.1126/science.aah6902
  • 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

  • Alexandrov V.Y., M.L. Sushko, D.K. Schreiber, S.M. Bruemmer, and K.M. Rosso. 2016. "Adsorption and diffusion of atomic oxygen and sulfur at pristine and doped Ni surfaces with implications for stress corrosion cracking." Corrosion Science 113. PNNL-SA-123692. doi:10.1016/j.corsci.2016.10.001
  • Hu M.Y., X. Deng, S. Thanthiriwatte, V.E. Jackson, C. Wan, O. Qafoku, and D.A. Dixon, et al. 2016. "In Situ Natural Abundance 17O and 25Mg NMR Investigation of Aqueous Mg(OH)2 Dissolution in the Presence of Supercritical CO2." Environmental Science & Technology 50, no. 22:12373-12384. PNNL-SA-118648. doi:10.1021/acs.est.6b03443
  • 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.
  • Liu J., C.I. Pearce, L. Shi, Z. Wang, Z. Shi, E. Arenholz, and K.M. Rosso. 2016. "Particle size effect and the mechanism of hematite reduction by the outer membrane cytochrome OmcA of Shewanella oneidensis MR-1." Geochimica et Cosmochimica Acta 193. PNNL-SA-121314. doi:10.1016/j.gca.2016.08.022
  • Pearce C.I., K.M. Rosso, R. Pattrick, and A.R. Felmy. 2016. "Impact of iron redox chemistry on nuclear waste disposal." In Redox-reactive Minerals: Properties. Reactions and Applications in Clean Technologies, edited by IAM Ahmed and KA Hudson-Edwards. 223-266. London:European Mineralogical Union and Mineralogical Society of Great Britain & Ireland. PNNL-SA-123145. doi:10.1180/EMU-notes.17.7
  • Sassi M., K.M. Rosso, M. Okumura, and M. Machida. 2016. "Radiation Damage Resistance in Phyllosilicate Minerals from First Principles and Implications for Radiocesium and Strontium Retention in Soils." Clays and Clay Minerals 64, no. 2:108-114. PNNL-SA-113803. doi:10.1346/CCMN.2016.0640203
  • Sushko M.L., and K.M. Rosso. 2016. "The origin of facet selectivity and alignment in anatase TiO2 nanoparticles in electrolyte solutions: Implications for oriented attachment in metal oxides." Nanoscale 8, no. 47:19714-19725. PNNL-SA-113088. doi:10.1039/c6nr06953c
  • von Rudorff G., R. Jakobsen, K.M. Rosso, and J. Blumberger. 2016. "Fast Interconversion of Hydrogen Bonding at the Hematite (001)-Liquid Water Interface." The Journal of Physical Chemistry Letters 7, no. 7:1155-1160. PNNL-SA-116790. doi:10.1021/acs.jpclett.6b00165
  • von Rudorff G., R. Jakobsen, K.M. Rosso, and J. Blumberger. 2016. "Hematite(001)-liquid water interface from hybrid density functional-based molecular dynamics." Journal of Physics: Condensed Matter 28, no. 39:Article No. 394001. PNNL-SA-123654. doi:10.1088/0953-8984/28/39/394001

2015

  • Alexandrov V.Y., and K.M. Rosso. 2015. "Ab Initio Modeling of Fe(II) Adsorption and Interfacial Electron Transfer at Goethite (a-FeOOH) Surfaces." Physical Chemistry Chemical Physics. PCCP 17, no. 22:14518-14531. PNNL-SA-110970. doi:10.1039/C5CP00921A
  • Alexandrov V.Y., M.L. Sushko, D.K. Schreiber, S.M. Bruemmer, and K.M. Rosso. 2015. "Ab Initio Modeling of Bulk and Intragranular Diffusion in Ni Alloys." Journal of Physical Chemistry Letters 6, no. 9:1618-1623. PNNL-SA-110894. doi:10.1021/acs.jpclett.5b00177
  • Bagus P.S., M. Sassi, and K.M. Rosso. 2015. "Intermediate Coupling For Core-Level Excited States: Consequences For X-Ray Absorption Spectroscopy." Journal of Electron Spectroscopy and Related Phenomena 200. PNNL-SA-108070. doi:10.1016/j.elspec.2015.04.021
  • Breuer M., K.M. Rosso, and J. Blumberger. 2015. "Flavin Binding to the Deca-heme Cytochrome MtrC: Insights from Computational Molecular Simulation." Biophysical Journal 109, no. 12:2614-24. PNNL-SA-117922. doi:10.1016/j.bpj.2015.10.038
  • Breuer M., K.M. Rosso, J. Blumberger, and J.N. Butt. 2015. "Multi-heme Cytochromes in Shewanella oneidensis MR-1: Structures, functions and opportunities." Journal of the Royal Society Interface 12, no. 102:Article No. 20141117. PNNL-SA-103746. doi:10.1098/rsif.2014.1117
  • Byrne J., N. Klueglein, C.I. Pearce, K.M. Rosso, E. Appel, and A. Kappler. 2015. "Redox cycling of Fe(II) and Fe(III) in magnetite by Fe-metabolizing bacteria." Science 347, no. 6229:1473-1476. PNNL-SA-108203. doi:10.1126/science.aaa4834
  • Chatman S.M., C.I. Pearce, and K.M. Rosso. 2015. "Charge Transport at Ti-Doped Hematite (001)/Aqueous Interfaces." Chemistry of Materials 27, no. 5:1665-1673. PNNL-SA-107093. doi:10.1021/cm504451j
  • Chatman S.M., P.P. Zarzycki, and K.M. Rosso. 2015. "Spontaneous Water Oxidation at Hematite (a-Fe2O3) Crystal Faces." ACS Applied Materials & Interfaces 7, no. 3:1550-1559. PNNL-SA-106032. doi:10.1021/am5067783
  • Frierdich A.J., B. Beard, K.M. Rosso, M. Scherer, M.J. Spicuzza, J.W. Valley, and C. Johnson. 2015. "Low-temperature, non-stoichiometric oxygen isotope exchange coupled to Fe(II)-goethite interactions." Geochimica et Cosmochimica Acta 160. PNNL-SA-105541. doi:10.1016/j.gca.2015.03.029
  • 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
  • Loring J.S., J. Chen, P. Benezeth Ep Gisquet, O. Qafoku, E.S. Ilton, N.M. Washton, and C.J. Thompson, et al. 2015. "Evidence for Carbonate Surface Complexation during Forsterite Carbonation in Wet Supercritical Carbon Dioxide." Langmuir 31, no. 27:7533-7543. PNNL-SA-110896. doi:10.1021/acs.langmuir.5b01052
  • Loring J.S., J. Chen, P. Benezeth, O. Qafoku, E.S. Ilton, N.M. Washton, and C.J. Thompson, et al. 2015. "Evidence for Carbonate Surface Complexation during Forsterite Carbonation in Wet Supercritical Carbon Dioxide." Langmuir 31, no. 27:7533-7543. PNNL-SA-109630. doi:10.1021/acs.langmuir.5b01052
  • Qafoku O., D.A. Dixon, K.M. Rosso, H.T. Schaef, M.E. Bowden, B.W. Arey, and A.R. Felmy. 2015. "Dynamics of Magnesite Formation at Low-Temperature and High pCO2 in Aqueous Solution." Environmental Science & Technology 49, no. 17:10736-10744. PNNL-SA-105262. doi:10.1021/acs.est.5b02588
  • Sushko M.L., and K.M. Rosso. 2015. "Role of hydration forces in the properties of electrolyte solutions in the bulk and at interfaces." In MRS Fall Meeting: Symposium NN - Mathematical and Computational Aspects of Materials Science, edited by C Calderer, et al, 1753, mrsf14-1753-nn02-01. Warrendale, Pennsylvania:Materials Research Society. PNNL-SA-107287. doi:10.1557/opl.2015.108
  • Sushko M.L., V.Y. Alexandrov, D.K. Schreiber, K.M. Rosso, and S.M. Bruemmer. 2015. "Multiscale model of metal alloy oxidation at grain boundaries." Journal of Chemical Physics 142, no. 21:Article No. 214114. PNNL-SA-108809. doi:10.1063/1.4921940
  • Toczydlowska D., K. Kedra-Krolik, K. Nejbert, T. Preocanin, K.M. Rosso, and P.P. Zarzycki. 2015. "Potentiometric and electrokinetic signatures of iron(II) interactions with (a,y)-Fe2O3." Physical Chemistry Chemical Physics. PCCP 17, no. 39:26264-26269. PNNL-SA-103997. doi:10.1039/C5CP03106K
  • Wen H., M. Sassi, Z. Luo, C. Adamo, D. Schlom, K.M. Rosso, and X. Zhang. 2015. "Capturing ultrafast photoinduced local structural distortions of BiFeO3." Scientific Reports 5. PNNL-SA-110895. doi:10.1038/srep15098
  • 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
  • Xu Z., D. Li, D.K. Schreiber, K.M. Rosso, and S.M. Bruemmer. 2015. "Modeling Selective Intergranular Oxidation of Binary Alloys." Journal of Chemical Physics 142, no. 1:Article No. 014704. PNNL-SA-105917. doi:10.1063/1.4905226
  • Zarzycki P.P., D.M. Smith, and K.M. Rosso. 2015. "Proton Dynamics on Goethite Nanoparticles and Coupling to Electron Transport." Journal of Chemical Theory and Computation 11, no. 4:1715-1724. PNNL-SA-109497. doi:10.1021/ct500891a
  • 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

  • Alexandrov V.Y., and K.M. Rosso. 2014. "Electron transport in pure and substituted iron oxyhydroxides by small-polaron migration." Journal of Chemical Physics 140, no. 23:Article No. 234701. PNNL-SA-103597. doi:10.1063/1.4882065
  • Breuer M., K.M. Rosso, and J. Blumberger. 2014. "Electron Flow in Multiheme Bacterial Cytochromes is a Balancing Act Between Heme Electronic Interaction and Redox Potentials." Proceedings of the National Academy of Sciences of the United States of America 111, no. 2:611-616. PNNL-SA-100545. doi:10.1073/pnas.1316156111
  • Gibbs G.V., N.L. Ross, D.F. Cox, and K.M. Rosso. 2014. "Insights into the crystal chemistry of Earth materials rendered by electron density distributions: Pauling's rules revisited." The American Mineralogist 99, no. 5-6:1071-1084. PNNL-SA-96981.
  • Gibbs G.V., N.L. Ross, D.F. Cox, K.M. Rosso, B.B. Iversen, and M.A. Spackman. 2014. "Pauling bond strength, bond length and electron density distribution." Physics and Chemistry of Minerals 41, no. 1:17-25. PNNL-SA-94513. doi:10.1007/s00269-013-0619-z
  • Handler R., A.J. Frierdich, C. Johnson, K.M. Rosso, B. Beard, C.M. Wang, and D. Latta, et al. 2014. "Fe(II)-catalyzed Recrystallization of Goethite Revisited." Environmental Science & Technology 48, no. 19:11302-11311. PNNL-SA-103716. doi:10.1021/es503084u
  • Liu Y., Z. Wang, J. Liu, C. Levar, M. Edwards, J.T. Babauta, and D.W. Kennedy, et al. 2014. "A trans-outer membrane porin-cytochrome protein complex for extracellular electron transfer by Geobacter sulfurreducens PCA." Environmental Microbiology Reports 6, no. 6:776-785. PNNL-SA-104799. doi:10.1111/1758-2229.12204
  • Loring J.S., E.S. Ilton, J. Chen, C.J. Thompson, P.F. Martin, P. Benezeth, and K.M. Rosso, et al. 2014. "In Situ Study of CO2 and H2O Partitioning Between Na-Montmorillonite and Variably Wet Supercritical Carbon Dioxide." Langmuir 30, no. 21:6120-6128. PNNL-SA-101130. doi:10.1021/la500682t
  • Pearce C.I., J. Liu, D.R. Baer, O. Qafoku, S.M. Heald, E. Arenholz, and A.E. Grosz, et al. 2014. "Characterization of natural titanomagnetites (Fe3-xTixO4) for studying heterogeneous electron transfer to Tc(VII) in the Hanford subsurface." Geochimica et Cosmochimica Acta 128. PNNL-SA-100342. doi:10.1016/j.gca.2013.12.010
  • Smith D.M., and K.M. Rosso. 2014. "Possible Dynamically Gated Conductance along Heme Wires in Bacterial Multiheme Cytochromes." Journal of Physical Chemistry B 118, no. 29:8505-8512. PNNL-SA-101673. doi:10.1021/jp502803y
  • Thompson C.J., P.F. Martin, J. Chen, P. Benezeth, H.T. Schaef, K.M. Rosso, and A.R. Felmy, et al. 2014. "Automated High-Pressure Titration System with In Situ Infrared Spectroscopic Detection." Review of Scientific Instruments 85, no. 4:Article No. 044102. PNNL-SA-101170. doi:10.1063/1.4870411
  • 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

  • Alexandrov V.Y., A. Neumann, M. Scherer, and K.M. Rosso. 2013. "Electron Exchange and Conduction in Nontronite from First-Principles." Journal of Physical Chemistry C 117, no. 5:2032-2040. PNNL-SA-92020. doi:10.1021/jp3110776
  • Alexandrov V.Y., and K.M. Rosso. 2013. "Insights into the Mechanism of Fe(II) Adsorption and Oxidation at Fe-Clay Mineral Surfaces from First-Principles Calculations." Journal of Physical Chemistry C 117, no. 44:22880-22886. PNNL-SA-97193. doi:10.1021/jp4073125
  • Chatman S.M., P.P. Zarzycki, and K.M. Rosso. 2013. "Surface Potentials of (001), (012), (113) Hematite (a-Fe2O3) Crystal Faces in Aqueous Solution." Physical Chemistry Chemical Physics. PCCP 15, no. 33:13911-139-21. PNNL-SA-95956. doi:10.1039/c3cp52592a
  • Chatman S.M., P.P. Zarzycki, T. Preocanin, and K.M. Rosso. 2013. "Effect of Surface Site Interactions on Potentiometric Titration of Hematite (a-Fe2O3) Crystal Faces." Journal of Colloid and Interface Science 391. PNNL-SA-89089. doi:10.1016/j.jcis.2012.09.081
  • Gibbs G.V., N.L. Ross, D.F. Cox, K.M. Rosso, B.B. Iversen, and M.A. Spackman. 2013. "Bonded Radii and the Contraction of the Electron Density of the Oxygen Atom by Bonded Interactions." Journal of Physical Chemistry A 117, no. 7:1632-1640. PNNL-SA-91544. doi:10.1021/jp310462g
  • Hu S.Y., Y. Li, K.M. Rosso, and M.L. Sushko. 2013. "Mesoscale Phase-Field Modeling of Charge Transport in Nanocomposite Electrodes for Lithium-ion Batteries." Journal of Physical Chemistry C 117, no. 1:28-40. PNNL-SA-89345. doi:10.1021/jp3068014
  • Jordan D.S., C.J. Hull, J.M. Troiano, S.C. Riha, A.B. Martinson, K.M. Rosso, and F.M. Geiger. 2013. "Second Harmonic Generation Studies of Fe(II) Interactions with Hematite (a-Fe2O3)." Journal of Physical Chemistry C 117, no. 8:4040-4047. PNNL-SA-96861. doi:10.1021/jp3113057
  • Latta D., C.I. Pearce, K.M. Rosso, K.M. Kemner, and M.I. Boyanov. 2013. "Reaction of U-VI with titanium-substituted magnetite: Influence of Ti on U-IV speciation." Environmental Science & Technology 47, no. 9:4121-4130. PNNL-SA-93479. doi:10.1021/es303383n
  • Liu J., C.I. Pearce, C. Liu, Z. Wang, L. Shi, E. Arenholz, and K.M. Rosso. 2013. "Fe3-xTixO4 Nanoparticles as Tunable Probes of Microbial Metal Oxidation." Journal of the American Chemical Society 135, no. 24:8896-8907. PNNL-SA-94727. doi:10.1021/ja4015343
  • Loring J.S., H.T. Schaef, C.J. Thompson, R.V. Turcu, Q.R. Miller, J. Chen, and J.Z. Hu, et al. 2013. "Clay hydration/dehydration in dry to water-saturated supercritical CO2: Implications for caprock integrity." Energy Procedia 37. PNNL-SA-91508. doi:10.1016/j.egypro.2013.06.463
  • Miller Q., C.J. Thompson, J.S. Loring, C.F. Windisch, M.E. Bowden, D.W. Hoyt, and J.Z. Hu, et al. 2013. "Insights into Silicate Carbonation Processes in Water-Bearing Supercritical CO2 Fluids." International Journal of Greenhouse Gas Control 15. PNNL-SA-89916. doi:10.1016/j.ijggc.2013.02.005
  • Rother G., E.S. Ilton, D. Wallacher, T. Hauss, H.T. Schaef, O. Qafoku, and K.M. Rosso, et al. 2013. "CO2 Sorption to Subsingle Hydration Layer Montmorillonite Clay Studied by Excess Sorption and Neutron Diffraction Measurements." Environmental Science & Technology 47, no. 1:205-211. PNNL-SA-90289. doi:10.1021/es301382y
  • Schaef H.T., B.P. McGrail, J.S. Loring, M.E. Bowden, B.W. Arey, and K.M. Rosso. 2013. "Forsterite [Mg2SiO4)] Carbonation in Wet Supercritical CO2: An in situ High Pressure X-Ray Diffraction Study." Environmental Science & Technology 47, no. 1:174-181. PNNL-SA-84791. doi:10.1021/es301126f
  • Schaef H.T., Q. Miller, C.J. Thompson, J.S. Loring, M.E. Bowden, B.W. Arey, and B.P. McGrail, et al. 2013. "Silicate Carbonation in Supercritical CO2 Containing Dissolved H2O: An in situ High Pressure X-Ray Diffraction Study." Energy Procedia 37. PNNL-SA-85671. doi:10.1016/j.egypro.2013.06.514
  • Sushko P.V., K.M. Rosso, J. Zhang, J. Liu, and M.L. Sushko. 2013. "Oxygen vacancies and ordering of d-levels control voltage suppression in oxide cathodes: the case of spinel LiNi0.5Mn1.5O4-d." Advanced Functional Materials 23, no. 44:5530-5535. PNNL-SA-93845. doi:10.1002/adfm.201301205
  • Thompson C.J., J.S. Loring, K.M. Rosso, and Z. Wang. 2013. "Comparative Reactivity Study of Forsterite and Antigorite in Wet Supercritical CO2 by In Situ Infrared Spectroscopy." International Journal of Greenhouse Gas Control 18. PNNL-SA-93361. doi:10.1016/j.ijggc.2013.07.007
  • Turcu R.V., D.W. Hoyt, K.M. Rosso, J.A. Sears, J.S. Loring, A.R. Felmy, and J.Z. Hu. 2013. "Rotor Design for High Pressure Magic Angle Spinning Nuclear Magnetic Resonance." Journal of Magnetic Resonance 226. PNNL-SA-88703. doi:10.1016/j.jmr.2012.08.009
  • Wang Z., A.R. Felmy, C.J. Thompson, J.S. Loring, A.G. Joly, K.M. Rosso, and H.T. Schaef, et al. 2013. "Near-Infrared Spectroscopic Investigation of Water in Supercritical CO2 and the Effect of CaCl2." Fluid Phase Equilibria 338. PNNL-SA-89926. doi:10.1016/j.fluid.2012.11.012

2012

  • Breuer M., P.P. Zarzycki, J. Blumberger, and K.M. Rosso. 2012. "Thermodynamics of Electron Flow in the Bacterial Deca-heme Cytochrome MtrF." Journal of the American Chemical Society 134, no. 24:9868-9871. PNNL-SA-86515. doi:10.1021/ja3027696
  • Breuer M., P.P. Zarzycki, L. Shi, T. Clarke, M. Edwards, J.N. Butt, and D.J. Richardson, et al. 2012. "Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF." Biochemical Society: Transactions 40, no. 6:1198-1203. PNNL-SA-88376. doi:10.1042/BST20120139
  • Felmy A.R., D.A. Moore, C.I. Pearce, S.D. Conradson, O. Qafoku, E.C. Buck, and K.M. Rosso, et al. 2012. "Controls on Soluble Pu Concentrations in PuO2/Magnetite Suspensions." Environmental Science & Technology 46, no. 21:11610-11617. PNNL-SA-83931. doi:10.1021/es3028956
  • Felmy A.R., O. Qafoku, B.W. Arey, J.Z. Hu, M.Y. Hu, H.T. Schaef, and E.S. Ilton, et al. 2012. "Reaction of Water-Saturated Supercritical CO2 with Forsterite: Evidence for Magnesite Formation at Low Temperatures." Geochimica et Cosmochimica Acta 91. PNNL-SA-82433. doi:10.1016/j.gca.2012.05.026
  • Ilton E.S., H.T. Schaef, O. Qafoku, K.M. Rosso, and A.R. Felmy. 2012. "In Situ X-Ray Diffraction Study of Na+ Saturated Montmorillonite Exposed to Variably Wet Super Critical CO2." Environmental Science & Technology 46, no. 7:4241-4248. PNNL-SA-85184. doi:10.1021/es300234v
  • Ilton E.S., Z. Wang, J.F. Boily, O. Qafoku, K.M. Rosso, and S.C. Smith. 2012. "The Effect of pH and Time on the Extractability and Speciation of Uranium(VI) Sorbed to SiO2." Environmental Science & Technology 46, no. 12:6604-6611. PNNL-SA-84633. doi:10.1021/es300501v
  • Katz J.E., X. Zhang, K. Attenkofer, K.W. Chapman, C. Frandsen, P.P. Zarzycki, and K.M. Rosso, et al. 2012. "Electron small polarons and their mobility in iron (oxyhydr)oxide nanoparticles." Science 337, no. 6099:1200-1203. PNNL-SA-84710. doi:10.1126/science.1223598
  • Lilova K.I., C.I. Pearce, C.A. Gorski, K.M. Rosso, and A. Navrotsky. 2012. "Thermodynamics of the Magnetite-Ulvöspinel (Fe3O4-Fe2TiO4) Solid Solution." The American Mineralogist 97, no. 0809:1330-1338. PNNL-SA-84687.
  • Lilova K.I., F. Xu, K.M. Rosso, C.I. Pearce, S. Kamali, and A. Navrotsky. 2012. "Oxide Melt Solution Calorimetry of Fe2+ -bearing Oxides and Application to the Magnetite - Maghemite (Fe3O4-Fe8/3O4) system." The American Mineralogist 97, no. 1:164-175. PNNL-SA-80024.
  • Liu J., C.I. Pearce, O. Qafoku, E. Arenholz, S.M. Heald, and K.M. Rosso. 2012. "Tc(VII) Reduction Kinetics by Titanomagnetite (Fe3-xTixO4) Nanoparticles." Geochimica et Cosmochimica Acta 92. PNNL-SA-86376. doi:10.1016/j.gca.2012.06.004
  • Liu J., Z. Wang, S.M. Belchik, M. Edwards, C. Liu, D.W. Kennedy, and E.D. Merkley, et al. 2012. "Identification and Characterization of MtoA: a Decaheme c-Type Cytochrome of the Neutrophilic Fe(II)-oxidizing Bacterium Sideroxydans lithotrophicus ES-1." Frontiers in Microbiological Chemistry 3. PNNL-SA-83499. doi:10.3389/fmicb.2012.00037
  • Loring J.S., C.J. Thompson, C. Zhang, Z. Wang, H.T. Schaef, and K.M. Rosso. 2012. "In Situ Infrared Spectroscopic Study of Brucite Carbonation in Dry to Water-Saturated Supercritical Carbon Dioxide." The Journal of Physical Chemistry Letters 116, no. 19:4768-4777. PNNL-SA-86156. doi:10.1021/jp210020t
  • Loring J.S., H.T. Schaef, R.V. Turcu, C.J. Thompson, Q. Miller, P.F. Martin, and J.Z. Hu, et al. 2012. "In Situ Molecular Spectroscopic Evidence for CO2 Intercalation into Montmorillonite in Supercritical Carbon Dioxide." Langmuir 28, no. 18:7125-7128. PNNL-SA-86500. doi:10.1021/la301136w
  • Pearce C.I., O. Qafoku, J. Liu, E. Arenholz, S.M. Heald, R.K. Kukkadapu, and C.A. Gorski, et al. 2012. "Synthesis and properties of titanomagnetite (Fe3-xTixO4) nanoparticles: A tunable solid-state Fe(II/III) redox system." Journal of Colloid and Interface Science 387, no. 1:24-38. PNNL-SA-86362. doi:10.1016/j.jcis.2012.06.092
  • Schaef H.T., E.S. Ilton, O. Qafoku, P.F. Martin, A.R. Felmy, and K.M. Rosso. 2012. "In situ XRD Study of Ca2+ Saturated Montmorillonite (STX-1) Exposed to Anhydrous and Wet Supercritical Carbon Dioxide." International Journal of Greenhouse Gas Control 6, no. 1:220-229. PNNL-SA-80472. doi:10.1016/j.ijggc.2011.11.001
  • Shi L., K.M. Rosso, J.M. Zachara, and J.K. Fredrickson. 2012. "Mtr Extracellular Electron Transfer Pathways in Fe(III)-reducing or Fe(II)-oxidizing Bacteria: A Genomic Perspective." Biochemical Society: Transactions 40, no. 6:1261-1267. PNNL-SA-86720. doi:10.1042/BST20120098
  • Shi L., K.M. Rosso, T.A. Clarke, D.J. Richardson, J.M. Zachara, and J.K. Fredrickson. 2012. "Molecular Underpinnings of Fe(III) Oxide Reduction by Shewanella oneidensis MR-1." Frontiers in Microbiological Chemistry 3. PNNL-SA-83454. doi:10.3389/fmicb.2012.00050
  • Singer D.M., S.M. Chatman, E.S. Ilton, K.M. Rosso, J.F. Banfield, and G. Waychunas. 2012. "Identification of simultaneous U(VI) sorption complexes and U(IV) nanoprecipitates on the magnetite (111) surface." Environmental Science & Technology 46, no. 7:3811-3820. PNNL-SA-83908. doi:10.1021/es203877x
  • Singer D.M., S.M. Chatman, E.S. Ilton, K.M. Rosso, J.F. Banfield, and G. Waychunas. 2012. "U(VI) sorption and reduction kinetics on the magnetite (111) surface." Environmental Science & Technology 46, no. 7:3821-3830. PNNL-SA-83907. doi:10.1021/es203878c
  • Smith D.M., Y. Xiong, T. Straatsma, K.M. Rosso, and T.C. Squier. 2012. "Force Field Development and Molecular Dynamics of [NiFe] Hydrogenase." Journal of Chemical Theory and Computation 8, no. 6:2103-2114. PNNL-SA-82850. doi:10.1021/ct300185u
  • Xu Z., K.M. Rosso, and S.M. Bruemmer. 2012. "Metal Oxidation Kinetics and the Transition from Thin to Thick Films." Physical Chemistry Chemical Physics. PCCP 14, no. 42:14534-14539. PNNL-SA-87165. doi:10.1039/C2CP42760E
  • 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

  • Boily J.F., and K.M. Rosso. 2011. "Crystallographic controls on uranyl binding at the quartz/water interface." Physical Chemistry Chemical Physics. PCCP 13, no. 17:7845-7851. PNNL-SA-74312.
  • Boily J.F., S.M. Chatman, and K.M. Rosso. 2011. "Inner-Helmholtz Potential Development at the Hematite (alpha-Fe2O3) (001) Surface." Geochimica et Cosmochimica Acta 75, no. 15:4113-4124. PNNL-SA-75086.
  • Brown G.E., A. Chaka, D.K. Shuh, E.E. Roden, C.J. Werth, N.J. Hess, and A.R. Felmy, et al. 2011. EMSL Geochemistry, Biogeochemistry and Subsurface Science-Science Theme Advisory Panel Meeting. PNNL-20601. Richland, WA: Pacific Northwest National Laboratory.
  • Droubay T.C., C.I. Pearce, E.S. Ilton, M.H. Engelhard, W. Jiang, S.M. Heald, and E. Arenholz, et al. 2011. "Epitaxial Fe3-xTixO4 films from magnetite to ulvöspinel by pulsed laser deposition." Physical Review. B, Condensed Matter 84, no. 12:Article No. 125443. PNNL-SA-78052. doi:10.1103/PhysRevB.84.125443
  • Enderlin L.K., and K.M. Rosso. 2011. "PNNL applies pressure to solving global climate change issues." DOE Pulse June 13, 2011, no. 339. PNNL-SA-80330.
  • Felmy A.R., D.A. Moore, K.M. Rosso, O. Qafoku, D. Rai, E.C. Buck, and E.S. Ilton. 2011. "Heterogeneous Reduction of PuO2 with Fe(II): Importance of the Fe(III) Reaction Product." Environmental Science & Technology 45, no. 9:3952-3958. PNNL-SA-76908.
  • Felmy A.R., E.S. Ilton, K.M. Rosso, and J.M. Zachara. 2011. "Interfacial Reactivity of Radionuclides: Emerging Paradigms from Molecular Level Observations." Mineralogical Magazine 75, no. 4:2379-2391. PNNL-SA-80615.
  • Gibbs G.V., A.F. Wallace, R.T. Downs, N.L. Ross, D.F. Cox, and K.M. Rosso. 2011. "Thioarsenides: A case for long-range Lewis acid-base-directed van der Waals interactions." Physics and Chemistry of Minerals 38, no. 4:267-291. PNNL-SA-70964.
  • Henderson M.A., and K.M. Rosso. 2011. "Oxidation of H2S by coadsorbed oxygen on the a-Cr2O3(0001) surface." Surface Science 605, no. 5-6:555-563. PNNL-SA-76069. doi:10.1016/j.susc.2010.12.016
  • Hoyt D.W., R.V. Turcu, J.A. Sears, K.M. Rosso, S.D. Burton, A.R. Felmy, and J.Z. Hu. 2011. "High-pressure Magic Angle Spinning Nuclear Magnetic Resonance." Journal of Magnetic Resonance 212, no. 2:378-385. PNNL-SA-80681. doi:10.1016/j.jmr.2011.07.019
  • Hoyt D.W., R.V. Turcu, J.A. Sears, K.M. Rosso, S.D. Burton, J. Kwak, and A.R. Felmy, et al. 2011. "IN SITU MAGIC ANGLE SPINNING NMR FOR STUDYING GEOLOGICAL CO(2) SEQUESTRATION." In 241st National Meeting and Exposition of the American Chemical Society, March 27-31, 2011, Anaheim, California, 241, 245-Fuel. Washington Dc:American Chemical Society. PNNL-SA-77039.
  • Kwak J., J.Z. Hu, R.V. Turcu, K.M. Rosso, E.S. Ilton, C.M. Wang, and J.A. Sears, et al. 2011. "The Role of H2O in the Carbonation of Forsterite in Supercritical CO2." International Journal of Greenhouse Gas Control 5, no. 4:1081-1092. PNNL-SA-76665. doi:10.1016/j.ijggc.2011.05.013
  • Lea A.S., S.R. Higgins, K.G. Knauss, and K.M. Rosso. 2011. "A high-pressure atomic force microscope for imaging in supercritical carbon dioxide." Review of Scientific Instruments 82, no. 4:Article No.: 043709. PNNL-SA-77820.
  • Loring J.S., C.J. Thompson, Z. Wang, A.G. Joly, D.S. Sklarew, H.T. Schaef, and E.S. Ilton, et al. 2011. "In Situ Infrared Spectroscopic Study of Forsterite Carbonation in Wet Supercritical CO2." Environmental Science & Technology 45, no. 14:6204-6210. PNNL-SA-74249. doi:10.1021/es201284e
  • Schaef H.T., C.F. Windisch, B.P. McGrail, P.F. Martin, and K.M. Rosso. 2011. "Brucite [Mg(OH2)] Carbonation in Wet Supercritical CO2: An in situ High Pressure X-Ray Diffraction Study." Geochimica et Cosmochimica Acta 75, no. 1:7458-7471. PNNL-SA-78165. doi:10.1016/j.gca.2011.09.029
  • Skomurski F.N., E.S. Ilton, M.H. Engelhard, B.W. Arey, and K.M. Rosso. 2011. "Heterogeneous Reduction of U6+ by Structural Fe2+ From Theory and Experiment." Geochimica et Cosmochimica Acta 75, no. 22:7277-7290. PNNL-SA-78537. doi:10.1016/j.gca.2011.08.006
  • Sushko M.L., K.M. Rosso, J. Zhang, and J. Liu. 2011. "Multiscale Simulations of Li Ion Conductivity in Solid Electrolyte." The Journal of Physical Chemistry Letters 2, no. 18:2352-2356. PNNL-SA-82116. doi:10.1021/jz201032w
  • 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.
  • White M.D., B.P. McGrail, H.T. Schaef, J.Z. Hu, D.W. Hoyt, A.R. Felmy, and K.M. Rosso, et al. 2011. "Multiphase Sequestration Geochemistry: Model for Mineral Carbonation." Energy Procedia 4. PNNL-SA-74658. doi:10.1016/j.egypro.2011.02.472
  • Xu Z., K.M. Rosso, and S.M. Bruemmer. 2011. "A Generalized Mathematical Framework for Thermal Oxidation Kinetics." Journal of Chemical Physics 135, no. 2:Article No. 024108. PNNL-SA-78995. doi:10.1063/1.3607984
  • Yu J., K.M. Rosso, and J. Liu. 2011. "Charge Localization and Transport in Lithiated Olivine Phosphate Materials." Journal of Physical Chemistry C 115, no. 50:25001-25006. PNNL-SA-72778. doi:10.1021/jp204188g
  • Yu J., K.M. Rosso, J. Zhang, and J. Liu. 2011. "Ab initio study of lithium transition metal fluorophosphate cathodes for rechargeable batteries." Journal of Materials Chemistry 21, no. 32:12054-12058. PNNL-SA-78043. doi:10.1039/C1JM10900F
  • Zarzycki P.P., S.M. Chatman, T. Preocanin, and K.M. Rosso. 2011. "Electrostatic Potential of Specific Mineral Faces." Langmuir 27, no. 13:7986-7990. PNNL-SA-79258. doi:10.1021/la201369g
  • 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

  • Badireddy A.R., S. Chellam, P.L. Gassman, M.H. Engelhard, A.S. Lea, and K.M. Rosso. 2010. "Role of Extracellular Polymeric Substances in Bioflocculation of Activated Sludge Microorganisms under Glucose-Controlled Conditions." Water Research 44, no. 2010:4505-4516. PNNL-SA-66541. doi:10.1016/j.watres.2010.06.024
  • Catalano J.G., P. Fenter, C. Park, Z. Zhang, and K.M. Rosso. 2010. "Structure and Oxidation State of Hematite Surfaces Reacted with Aqueous Fe(II) at Acidic and Neutral pH." Geochimica et Cosmochimica Acta 74, no. 5:1498-1512. PNNL-SA-70256. doi:10.1016/j.gca.2009.12.018
  • Gibbs G.V., A.F. Wallace, R. Zallen, R.T. Downs, N.L. Ross, D.F. Cox, and K.M. Rosso. 2010. "Bonded Paths and van der Waals Interactions in Orpiment, As2S3." Journal of Physical Chemistry A 114, no. 23:6550-6557. PNNL-SA-70963.
  • Ilton E.S., J.F. Boily, E.C. Buck, F.N. Skomurski, K.M. Rosso, C.L. Cahill, and J.R. Bargar, et al. 2010. "Influence of Dynamical Conditions on the Reduction of UVI at the Magnetite-Solution Interface." Environmental Science & Technology 44, no. 1:170-176. PNNL-SA-66737.
  • 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
  • Kwak J., J.Z. Hu, D.W. Hoyt, J.A. Sears, C.M. Wang, K.M. Rosso, and A.R. Felmy. 2010. "Metal Carbonation of Forsterite in Supercritical CO2 and H2O Using Solid State 29Si, 13C NMR Spectroscop." Journal of Physical Chemistry C 114, no. 9:4126 - 4134. PNNL-SA-68897. doi:10.1021/jp1001308
  • Rai D., D.A. Moore, A.R. Felmy, K.M. Rosso, and H. Bolton. 2010. "PuPO4(cr, hyd.) Solubility Product and Pu3+ Complexes With Phosphate and Ethylenediaminetetraacetic Acid." Journal of Solution Chemistry 39, no. 6:778-807. PNNL-SA-70353. doi:10.1007/s10953-010-9541-x
  • Rosso K.M., S. Yanina, C.A. Gorski, P. Larese-Casanova, and M. Scherer. 2010. "Connecting Observations of Hematite (a Fe2O3) Growth Catalyzed by Fe(II)." Environmental Science & Technology 44, no. 1:61-67. PNNL-SA-67480.
  • Skomurski F.N., K.M. Rosso, K.M. Krupka, and B.P. McGrail. 2010. "Technetium incorporation into hematite (a-Fe2O3)." Environmental Science & Technology 44, no. 15:5855-5861. PNNL-SA-70308.
  • 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.
  • Sushko M.L., K.M. Rosso, and J. Liu. 2010. "Mechanism of Li+/electron conductivity in rutile and anatase TiO2 nanoparticles." Journal of Physical Chemistry C 114, no. 47:20277-20283. PNNL-SA-74645. doi:10.1021/jp107982c
  • Sushko M.L., K.M. Rosso, and J. Liu. 2010. "Size Effects on Li+/Electron Conductivity in TiO2 Nanoparticles." The Journal of Physical Chemistry Letters 1, no. 13:1967-1972. PNNL-SA-72192. doi:10.1021/jz100520c
  • Sushko P.V., K.M. Rosso, and I.V. Abarenkov. 2010. "Interaction of Intercalated Li+ Ions with Oxygen Vacancies in Rutile TiO2." ECS Transactions 28, no. 11:299-306. PNNL-SA-73605.
  • 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., and K.M. Rosso. 2010. "Molecular Dynamics Simulation of the AgCl/Electrolyte Interfacial Capacity." Journal of Physical Chemistry C 114, no. 21:10019-10026. PNNL-SA-70259. doi:10.1021/jp100074h
  • Zarzycki P.P., and K.M. Rosso. 2010. "Nonlinear response of the surface electrostatic potential formed at metal oxide/electrolyte interfaces. A Monte Carlo simulation study." Journal of Colloid and Interface Science 341, no. 1:143-152. PNNL-SA-66514. doi:10.1016/j.jcis.2009.09.002
  • Zarzycki P.P., K.M. Rosso, S.M. Chatman, T. Preocanin, N. Kallay, and W. Piasecki. 2010. "Theory, experiment and computer simulation of the electrostatic potential at crystal/electrolyte interfaces." Croatia Chemica Acta 83, no. 4:457-474. PNNL-SA-73319.
  • 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.
  • Gibbs G.V., A.F. Wallace, D.F. Cox, P.M. Dove, R.T. Downs, N.L. Ross, and K.M. Rosso. 2009. "Role of Directed van der Waals Bonded Interactions in the Determination of the Structures of Molecular Arsenate Solids." Journal of Physical Chemistry A 113, no. 4:736-749. PNNL-SA-65029.
  • Gibbs G.V., A.F. Wallace, D.F. Cox, R.T. Downs, N.L. Ross, and K.M. Rosso. 2009. "Bonded Interactions in Silica Polymorphs, Silicates and Siloxane Molecules." The American Mineralogist 94, no. 8-9:1085-1102. PNNL-SA-66597.
  • 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
  • Wigginton N.S., K.M. Rosso, A.G. Stack, and M.F. Hochella. 2009. "Long-Range Electron Transfer Across Cytochrome-Hematite (a-Fe2O3) Interfaces." Journal of Physical Chemistry C 113, no. 6:2096-2103. PNNL-SA-61324.
  • 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
  • Zarzycki P.P., and K.M. Rosso. 2009. "Origin of two time-scale regimes in potentiometric titration of metal oxides. A replica kinetic Monte Carlo study." Langmuir 25, no. 12:6841-6848. PNNL-SA-64058.

2008

  • Badireddy A.R., B. Korpol, S. Chellam, P.L. Gassman, M.H. Engelhard, A.S. Lea, and K.M. Rosso. 2008. "Spectroscopic Characterization of Extracellular Polymeric Substances from Escherichia coli and Serratia marcescens: Suppression using Sub-Inhibitory Concentrations of Bismuth Thiols." Biomacromolecules 9, no. 11:3079-3089. PNNL-SA-60712. doi:10.1021/bm800600p
  • Badireddy A.R., S. Chellam, S. Yanina, P.L. Gassman, and K.M. Rosso. 2008. "Bismuth Dimercaptopropanol (BisBAL) Inhibits the Expression of Extracellular Polysaccharides and Proteins by Brevundimonas diminuta: Implications for Membrane Microfiltration." Biotechnology and Bioengineering 99, no. 3:634-643. PNNL-SA-56407. doi:10.1002/bit.21615
  • Gibbs G.V., R.T. Downs, D.F. Cox, K.M. Rosso, N.L. Ross, A. Kirfel, and T. Lippmann, et al. 2008. "Experimental bond critical point and local energy density properties determined for Mn-O, Fe-O and Co-O bonded interactions for tephroite, Mn2SiO4, fayalite, Fe2SiO4 and Co2SiO4 olivine and selected organic metal complexes: Comparison with properties calculated for non-transition and transition metal M-O bonded interactions for silicates and oxides." Journal of Physical Chemistry A 112, no. 37:8811-8823. PNNL-SA-60572. doi:10.1021/jp804280j
  • Gibbs G.V., R.T. Downs, D.F. Cox, N.L. Ross, C.T. Prewitt, K.M. Rosso, and T. Lippmann, et al. 2008. "Bonded Interactions and the Crystal Chemistry of Minerals: A Review." Zeitschrift fur Kristallographie 223, no. 1-2:1-40. PNNL-SA-56300. doi:10.1524/zkri.2008.0002
  • Gibbs G.V., R.T. Downs, D.F. Cox, N.L. Ross, M.B. Boisen, Jr., and K.M. Rosso. 2008. "Shared and closed-shell O-O interactions in silicates." Journal of Physical Chemistry A 112, no. 16:3693-3699. PNNL-SA-57053.
  • Gorby Y.A., J.S. McLean, A.A. Korenevsky, K.M. Rosso, M.Y. El-Naggar, and T.J. Beveridge. 2008. "Redox-Reactive Membrane Vesicles produced by Shewanella." Geobiology 6, no. 3:232-241. PNNL-SA-57721. doi:10.1111/j.1472-4669.2008.00158.x
  • 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
  • Meakin P., and K.M. Rosso. 2008. "Simple Kinetic Monte Carlo Models for Dissolution Pitting Induced by Crystal Defects." Journal of Chemical Physics 129, no. 20:204106. PNNL-SA-57052. doi:10.1063/1.3021478
  • Rai D., D. Rai, M. Yui, D.A. Moore, G.J. Lumetta, K.M. Rosso, and Y. Xia, et al. 2008. "Thermodynamic Model for ThO2(am) Solubility in Alkaline Silica Solutions." Journal of Solution Chemistry 37, no. 12:1725-1746. PNNL-SA-63711. doi:10.1007/s10953-008-9344-5
  • Rai D., D.A. Moore, K.M. Rosso, A.R. Felmy, and H. Bolton. 2008. "EnEnvironmental Mobility of Pu(IV) in the Presence of Ethylenediaminetetraacetic Acid: Myth or Reality." Journal of Solution Chemistry 37, no. 7:957-986. PNNL-SA-57159. doi:10.1007/s10953-008-9282-2
  • Wang Z., C. Liu, X. Wang, M.J. Marshall, J.M. Zachara, K.M. Rosso, and M. Dupuis, et al. 2008. "Kinetics of Reduction of Fe(III) Complexes by Outer Membrane Cytochromes MtrC and OmcA of Shewanella oneidensis MR-1." Applied and Environmental Microbiology 74, no. 21:6746-6755. PNNL-SA-57287. doi:10.1128/AEM.01454-08
  • Wang Z., K.B. Wagnon, C.C. Ainsworth, C. Liu, K.M. Rosso, and J.K. Fredrickson. 2008. "A Spectroscopic Study of the effect of Ligand Complexation on the Reduction of Uranium(VI) by Anthraquinone-2,6-disulfonate (AH2DS)." Radiochimica Acta 96, no. 9-11:599-605. PNNL-SA-57318. doi:10.1524/ract.2008.1542
  • Yanina S., and K.M. Rosso. 2008. "Linked Reactivity at Mineral-Water Interfaces Through Bulk Crystal Conduction." Science 320, no. 5873:218-222. PNNL-SA-58535. doi:10.1126/science.1154833

2007

  • Burt J.B., N.L. Ross, G.V. Gibbs, G.R. Rossman, and K.M. Rosso. 2007. "Potential protonation sites in the Al2SiO5 polymorphs based on polarized FTIR spectroscopy and properties of the electron density distribution." Physics and Chemistry of Minerals 34, no. 5:295-306. PNNL-SA-48718.
  • 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
  • Droubay T.C., K.M. Rosso, S.M. Heald, D.E. Mccready, C.M. Wang, and S.A. Chambers. 2007. "Structure, Magnetism and Conductivity in Epitaxial Ti-doped ?-Fe2O3 Hematite: Experiment and density functional theory calculations." Physical Review. B, Condensed Matter and Materials Physics 75, no. 10. PNNL-SA-48675. doi:10.1103/PhysRevB.75.104412
  • Gibbs G.V., D.F. Cox, K.M. Rosso, N.L. Ross, R.T. Downs, and M.A. Spackman. 2007. "Theoretical Electron Density Distributions for Fe- and Cu-Sulfide Earth Materials: A Connection between Bond Length, Bond Critical Point Properties, Local Energy Densities, and Bonded Interactions." Journal of Physical Chemistry B 111, no. 8:1923-1931. PNNL-SA-53778. doi:10.1021/jp065086i
  • 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.
  • Rai D., D.A. Moore, N.J. Hess, K.M. Rosso, L. Rao, and S.M. Heald. 2007. "Chromium(III) Hydroxide Solubility in the Aqueous K+-H+-OH--CO2- HCO3-- CO32--H2O System: A Thermodynamic Model." Journal of Solution Chemistry 36, no. 10:1261-1285. PNNL-SA-52704. doi:10.1007/s10953-007-9179-5
  • Wander M.C., K.M. Rosso, and M.A. Schoonen. 2007. "Structure and Charge Hopping Dynamics in Green Rust." Journal of Physical Chemistry C 111, no. 30:11414-11423. PNNL-SA-55273. doi:10.1021/jp072762n
  • Wigginton N.S., K.M. Rosso, and M.F. Hochella. 2007. "Mechanisms of Electron Transfer in Two Decaheme Cytochromes from a Metal-Reducing Bacterium." Journal of Physical Chemistry B 111, no. 44:12857-12864. PNNL-SA-54180. doi:10.1021/jp0718698
  • Wigginton N.S., K.M. Rosso, B.H. Lower, L. Shi, and M.F. Hochella. 2007. "Electron tunneling properties of outer-membrane decaheme cytochromes from Shewanella oneidensis." Geochimica et Cosmochimica Acta 71, no. 3:543-555. PNNL-SA-48154.

2006

  • Bickmore B.R., K.M. Rosso, and S.C. Mitchell. 2006. "Is there hope for multi-site complexation modeling?." In Surface Complexation Modeling. 269-283. Amsterdam:Elsevier. PNNL-SA-48544.
  • Bickmore B.R., K.M. Rosso, C.J. Tadanier, E.J. Bylaska, and D. Doud. 2006. "Bond-valence methods for pKa prediction. II. Bond-valence, electrostatic, molecular geometry, and solvation effects." Geochimica et Cosmochimica Acta 70, no. 16:4057-4071. PNNL-SA-46450. doi:10.1016/j.gca.2006.06.006
  • Chambers S.A., T.C. Droubay, C.M. Wang, K.M. Rosso, S.M. Heald, S.A. Schwartz, and K.R. Kittilstved, et al. 2006. "Ferromagnetism in Oxide Semiconductors." Materials Today 9, no. 11:28-35. PNNL-SA-50589.
  • Felmy A.R., D.R. Baer, J.K. Fredrickson, R.E. Gephart, and K.M. Rosso. 2006. The Development of New User Research Capabilities in Environmental Molecular Science: Workshop Report. PNNL-16054. Richland, WA: Pacific Northwest National Laboratory.
  • Felmy A.R., E.J. Bylaska, D.A. Dixon, M. Dupuis, J.W. Halley, R. Kawai, and K.M. Rosso, et al. 2006. Computational Studies in Molecular Geochemistry and Biogeochemistry. PNNL-15462. Richland, WA: Pacific Northwest National Laboratory.
  • Gibbs G.V., D. Cox, T. Crawford, K.M. Rosso, N. Ross, and R.T. Downs. 2006. "Classification of metal-oxide bonded interactions based on local potential- and kinetic-energy densities." Journal of Chemical Physics 124, no. 8:Art. No. 084704. PNNL-SA-46905. doi:10.1063/1.2161425
  • Gibbs G.V., D. Jayatilaka, M.A. Spackman, D.F. Cox, and K.M. Rosso. 2006. "Si-O Bonded Interactions in Silicate Crystals and Molecules: A Comparison." Journal of Physical Chemistry A 110, no. 46:12678 (6 pages). PNNL-SA-50798.
  • Gibbs G.V., M.A. Spackman, D. Jayatilaka, K.M. Rosso, and D.F. Cox. 2006. "Bond Length and Local Energy Density Property Connections for Non-transition- Metal-Oxide-Bonded Interactions." Journal of Physical Chemistry A 110, no. 44:12259-12266. PNNL-SA-50799. doi:10.1021/jp062992m
  • Gorby Y.A., S. Yanina, J.S. Mclean, K.M. Rosso, D.M. Moyles, A. Dohnalkova, and T.J. Beveridge, et al. 2006. "Electrically Conductive Bacterial Nanowires Produced by Shewanella Oneidensis Strain MR-1 and Other Microorganisms." Proceedings of the National Academy of Sciences of the United States of America 103, no. 30:11358-11363. PNNL-SA-45840.
  • 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
  • Rosso K.M., and D.J. Vaughan. 2006. "Reactivity of Sulfide Mineral Surfaces." In Sulfide Mineralogy and Geochemistry, Reviews in Mineralogy & Geochemistry, edited by Jodi J. Rosso. 557-607. Chantilly, Virginia:The Mineralogical Society of America. PNNL-SA-50711.
  • Rosso K.M., and D.J. Vaughan. 2006. "Sulfide Mineral Surfaces." In Sulfide Mineralogy and Geochemistry, Reviews in Mineralogy & Geochemistry, edited by Jodi J. Rosso. 505-556. Chantilly, Virginia:The Mineralogical Society of America. PNNL-SA-50473.
  • Rosso K.M., and M. Dupuis. 2006. "Electron Transfer in Environmental Systems: A Frontier for Theoretical Chemistry." Theoretical Chemistry Accounts 116, no. 1-3:124-136. PNNL-SA-44735. doi:10.1007/s00214-005-0016-x
  • Sahai N., and K.M. Rosso. 2006. "Computational molecular basis for improved silica surface complexation models." In Surface Complexation Modeling, 11, edited by J Lutzenkirchen. 359-396. Amsterdam:Elsevier. PNNL-SA-48545.
  • Smith D.M., K.M. Rosso, M. Dupuis, M. Valiev, and T. Straatsma. 2006. "Electronic Coupling between Heme Electron-Transfer Centers and Its Decay with Distance Depends Strongly on Relative Orientation." Journal of Physical Chemistry B 110, no. 31:15582-15588. PNNL-SA-51763. doi:10.1021/jp057068r
  • Vaughan D.J., and K.M. Rosso. 2006. "Chemical Bonding in Sulfide Minerals." In Sulfide Mineralogy and Geochemistry, Reviews in Mineralogy & Geochemistry, edited by Jodi J. Rosso. 231-264. Chantilly, Virginia:The Mineralogical Society of America. PNNL-SA-50678.
  • 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
  • Yanina S., K.M. Rosso, and P. Meakin. 2006. "Defect Distribution and Dissolution Morphologies on Low-Index Surfaces of alpha-Quartz." Geochimica et Cosmochimica Acta 70, no. 5:1113-1127. PNNL-SA-47029. doi:10.1016/j.gca.2005.11.019

2005

  • Gibbs G.V., D.F. Cox, K.M. Rosso, A. Kirfel, T. Lippmann, P. Blaha, and K. Schwarz. 2005. "Experimental and Theoretical Bond Critical Point Properties for Model Electron Density Distributions for Earth Materials." Physics and Chemistry of Minerals 32, no. 2:114-125. PNNL-SA-45746.
  • Gibbs G.V., D.F. Cox, N. Ross, T. Crawford, J. Burt, and K.M. Rosso. 2005. "A Mapping of the Electron Localization Function for Earth Materials." Physics and Chemistry of Minerals 32, no. 3:208-221. PNNL-SA-45821. doi:10.1007/s00269-005-0463-x
  • Gibbs G.V., R.T. Downs, C.T. Prewitt, K.M. Rosso, N. Ross, and D.F. Cox. 2005. "Electron Density Distributions Calculated For The Ni-Sulfides Millerite, Vaesite and Heazlewoodite and Nickel Metal: A case for The Importance Of NiNi Bond Paths For Electron Transport." Journal of Physical Chemistry B 109, no. 46:21788-21795. PNNL-SA-46903.
  • Iordanova N.I., M. Dupuis, and K.M. Rosso. 2005. "Charge Transport in Metal Oxides: A Theoretical Study of Hematite a-Fe2O3." Journal of Chemical Physics 122, no. 14:144305. PNNL-SA-43764.
  • Iordanova N.I., M. Dupuis, and K.M. Rosso. 2005. "Theoretical Characterization of Charge Transport in Chromia (a-Cr2O3)." Journal of Chemical Physics 123, no. 7:074710 (1-11). PNNL-SA-45498.
  • 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
  • Neal A.L., T.L. Bank, M.F. Hochella, and K.M. Rosso. 2005. "Cell Adhesion of Shewanella Oneidensis to Iron Oxide Minerals: Effect of Different Single Crystal Faces." Geochemical Transactions 6, no. 4:77-84. PNNL-SA-48144.
  • Rosso K.M., and E.S. Ilton. 2005. "Effects of Compositional Defects on Small Polaron Hopping in Micas." Journal of Chemical Physics 122, no. 24:244709 (9 pages). PNNL-SA-43081.

2004

  • Bickmore B.R., C.J. Tadanier, K.M. Rosso, W.D. Monn, and D.L. Eggett. 2004. "Bond-Valence Methods for pK(a) Prediction: Critical Re-Analysis and a New Approach." Geochimica et Cosmochimica Acta 68, no. 9:2025-2042. PNNL-SA-39811.
  • Eggleston C.M., A.G. Stack, K.M. Rosso, and A. Bice. 2004. "Adatom Fe(III) on the hematite surface: Observation of a key reactive surface species." Geochemical Transactions 5, no. 2:33-40. PNNL-SA-40051.
  • Gibbs G.V., D.F. Cox, and K.M. Rosso. 2004. "A Connection Between Empirical Bond Strength and the Localization of the Electron Density at the Bond Critical Points of the SiO Bonds in Silicates." Journal of Physical Chemistry A 108. PNNL-SA-43362.
  • Mitchell S.C., B.R. Bickmore, C.J. Tadanier, and K.M. Rosso. 2004. "An Improved MUSIC Model for Gibbsite Surfaces." Geochimica et Cosmochimica Acta 68, no. 11:A123, (Supplement S). PNNL-SA-53094.
  • Rosso K.M., and M. Dupuis. 2004. "Reorganization Energy Associated with Small Polaron Mobility in Iron Oxide." Journal of Chemical Physics 120, no. 15:7050-7054. PNNL-SA-39634.
  • Rosso K.M., D.M. Smith, and M. Dupuis. 2004. "Aspects of aqueous iron and manganese (II/III) self-exchange electron transfer reactions." Journal of Physical Chemistry A 108, no. 24:5242-5248. PNNL-SA-39810.
  • Rosso K.M., D.M. Smith, Z. Wang, C.C. Ainsworth, and J.K. Fredrickson. 2004. "Self-Exchange Electron Transfer Kinetics and Reduction Potentials for Anthraquinone Disulfonate." Journal of Physical Chemistry A 108, no. 16:3292-3303. PNNL-SA-39814.
  • Rustad J.R., K.M. Rosso, and A.R. Felmy. 2004. "Molecular Dynamics Investigation of Ferrous-Ferric Electron Transfer in a Hydrolyzing Aqueous Solution: Calculation of the pH Dependence of the Diabatic Transfer Barrier and the Potential of Mean Force." Journal of Chemical Physics 120, no. 16:7607-7615. PNNL-SA-39808.
  • Stack A.G., K.M. Rosso, D.M. Smith, and C.M. Eggleston. 2004. "Reaction of Hydroquinone with Hematite II: Calculated Electron Transfer Rates and Comparison to the Reductive Dissolution Rate." Journal of Colloid and Interface Science 274, no. 2:442-450. PNNL-SA-39813.

2003

  • Becker U., and K.M. Rosso. 2003. "Advances in Oxide and Sulfide Mineral Surface Chemistry." Geochimica et Cosmochimica Acta 67, no. 5:797. PNNL-SA-37228.
  • Becker U., K.M. Rosso, R. Weaver, M. Warren, and M.F. Hochella. 2003. "Metal Island Growth and Dynamics on Molybdenite Surfaces." Geochimica et Cosmochimica Acta 67, no. 5:923-934. PNNL-SA-37235.
  • Bickmore B.R., K.M. Rosso, K.L. Nagy, R. Cygan, and C.J. Tadanier. 2003. "Ab Initio Determination of Edge Surface Structures for Dioctahedral 2 : 1 Phyllosilicates: Implications for Acid-Base Reactivity." Clays and Clay Minerals 51, no. 4:359-371. PNNL-SA-37227.
  • Eggleston C.M., A.G. Stack, K.M. Rosso, S. Higgins, A. Bice, S. Boese, and R.D. Pribyl, et al. 2003. "The Structure of Hematite (001) Surfaces in Aqueous Media: Scanning Tunneling Microscopy and Resonant Tunneling Calculations of Co-Existing O and Fe Terminations." Geochimica et Cosmochimica Acta 67, no. 5:985-1000. PNNL-SA-37242.
  • Elsetinow A.R., D.R. Strongin, M.J. Borda, M.A. Schoonen, and K.M. Rosso. 2003. "Characterization of the Structure and the Surface Reactivity of a Marcasite Thin Film." Geochimica et Cosmochimica Acta 67, no. 5:807-812. PNNL-SA-37229.
  • Gibbs G.V., K.M. Rosso, D.F. Cox, and M.B. Boisen, Jr. 2003. "A physical basis for Pauling's definition of bond strength." Physics and Chemistry of Minerals 30, no. 5:317-320. PNNL-SA-39012.
  • Neal A.L., K.M. Rosso, G. Geesey, Y.A. Gorby, and B. Little. 2003. "Surface Structure Effects on Direct Reduction of Iron Oxides by Shewanella Oneidensis." Geochimica et Cosmochimica Acta 67, no. 23:4489-4503. PNNL-SA-37241.
  • Ross N., G.V. Gibbs, and K.M. Rosso. 2003. "Potential Docking Sites and Positions of Hydrogen in High-Pressure Silicates." The American Mineralogist 88. PNNL-SA-37236.
  • Rosso K.M., and E.S. Ilton. 2003. "Charge transport in micas: The kinetics of FeII/III electron transfer in the octahedral sheet." Journal of Chemical Physics 119, no. 17:9207-9218. PNNL-SA-39169.
  • Rosso K.M., and U. Becker. 2003. "Proximity Effects on Semiconducting Mineral Surfaces II: Distance Dependence of Indirect Interactions." Geochimica et Cosmochimica Acta 67, no. 5:941-953. PNNL-SA-36778.
  • Rosso K.M., D.M. Smith, and M. Dupuis. 2003. "An Ab Initio Model of Electron Transport in Hematite (a-Fe2O3) Basal Planes." Journal of Chemical Physics 118, no. 14:6455-6466. PNNL-SA-37951.
  • Rosso K.M., J.M. Zachara, J.K. Fredrickson, Y.A. Gorby, and S.C. Smith. 2003. "Nonlocal Bacterial Electron Transfer to Hematite Surfaces." Geochimica et Cosmochimica Acta 67, no. 5:1081-1087. PNNL-SA-35064.
  • Rustad J.R., A.R. Felmy, K.M. Rosso, and E.J. Bylaska. 2003. "Ab initio investigation of the structures of NaOH hydrates and their Na+ and OH- coordination polyhedra." The American Mineralogist 88, no. 2-3:436-449. PNNL-SA-35500.

2002

  • Downs R.T., G.V. Gibbs, M.B. Boisen, Jr., and K.M. Rosso. 2002. "A Comparison of Procrystal and Ab Initio Model Representations of the Electron-density Distributions of Minerals." Physics and Chemistry of Minerals 29, no. 5:369-385. PNNL-SA-42811.
  • Lower S.K., M.F. Hochella, J. Banfield, and K.M. Rosso. 2002. "Nanogeoscience: From the Movement of Electrons to Lithosphere Plates." Eos 83, no. 6:1. PNNL-SA-36182.
  • Rosso K.M., and J.J. Morgan. 2002. "Outer-Sphere Electron Transfer Kinetics of Metal Ion Oxidation by Molecular Oxygen." Geochimica et Cosmochimica Acta 66, no. 24:4223-4233. PNNL-SA-36934.
  • Rosso K.M., J.R. Rustad, and G.V. Gibbs. 2002. "Trivalent Ion Hydrolysis Reactions II: Analysis of Electron Density Distributions in Metal-Oxygen Bonds." Journal of Physical Chemistry A 106, no. 35:8133-8138. PNNL-SA-35794.

2001

  • Becker U., and K.M. Rosso. 2001. "Step Edges on Galena (100): Probing the Basis for Defect Driven Surface Reactivity at the Atomic Scale." The American Mineralogist 86. PNNL-SA-33685.
  • Becker U., K.M. Rosso, and M.F. Hochella. 2001. "The Proximity Effect on Semiconducting Mineral Surfaces: A new aspect of Mineral Surface Reactivity and Surface Complexation Theory?." Geochimica et Cosmochimica Acta 65, no. 16:2641-2649. PNNL-SA-32461.
  • Gibbs G.V., M.B. Boisen, Jr, L.L. Beverly, and K.M. Rosso. 2001. "A computational quantum chemical study of the bonded interactions in earth materials and structurally and chemically related molecules." In Molecular Modeling Theory: Applications in Geosciences. Reviews in Mineralogy and Geochemistry, edited by Randall T. Cygan and James D. Kubicki. 345-382. Washington Dc:Mineralogical Society of America. PNNL-SA-34236.
  • Rosso K.M. 2001. "The Structure and Reactivity of Semiconducting Mineral Surfaces: Convergence of Molecular Modeling and Experiment." In Molecular Modeling Theory and Applications in the Geosciences, Reviews in Mineralogy & Geochemistry, edited by Randy T. Cygan and James D. Kubicki. 199-271. Washington, District Of Columbia:Mineralogical Society of America. PNNL-SA-33283.
  • Rosso K.M., and J.R. Rustad. 2001. "The Structures and Energies of AlOOH and FeOOH Polymorphs from Plane Wave Pseudopotential Calculations." The American Mineralogist 86. PNNL-SA-33756.
  • Rosso K.M., J.R. Rustad, and E.J. Bylaska. 2001. "The Cs/K Exchange in Muscovite Interlayers: An Ab Initio Treatment." Clays and Clay Minerals 49, no. 6:500-513. PNNL-SA-33920.
  • Zachara J.M., N.S. Foster, J.E. Amonette, E.J. Bylaska, A.R. Felmy, P.L. Gassman, and S.M. Heald, et al. 2001. Annual Report 2000 Environmental Dynamics and Simulation. PNNL-13456. Richland, WA: Pacific Northwest National Laboratory.

2000

  • Gibbs G.V., K.M. Rosso, D.M. Teter, M.B. Boisen, Jr., and M.T. Bukowinski. 2000. "Model Structures and Electron Density Distributions of the Silica Polymorph Coesite at Pressure: An assesment of OO bonded interactions." Journal of Physical Chemistry B 104, no. 45:10534-10542. PNNL-SA-32444.
  • Rosso K.M., and J.R. Rustad. 2000. "Ab Initio Calculation of Homogeneous Outer Sphere Electron Transfer Rates: Application to M(OH2)(6)(3+/2+) Redox Couples." Journal of Physical Chemistry A 104, no. 29:6718-6725. PNNL-SA-32385.
  • Rosso K.M., U. Becker, and M.F. Hochella. 2000. "Surface Defects and Self-Diffusion on Pyrite {100}: an Ultra-High Vacuum Scanning Tunneling Microscopy and Theoretical Modeling Study." The American Mineralogist 85. PNNL-SA-32460.
  • Zachara J.M., N.S. Foster, J.E. Amonette, E.J. Bylaska, A.R. Felmy, P.L. Gassman, and S.M. Heald, et al. 2000. Annual Report 1999 Environmental Dynamics & Simulation. PNNL-13206. Richland, WA: Pacific Northwest National Laboratory.

1999

  • Gibbs G.V., K.M. Rosso, D.M. Teter, M.B. Boisen, Jr., and M.T. Bukowinski. 1999. "Model Structure and Properties of the Electron Density Distribution for Low Quartz at Pressure: A Study of the SiO Bond." Journal of Molecular Structure - Theochem 486. PNNL-SA-32445.
  • Rosso K.M., and M.F. Hochella. 1999. "A UHV STM/STS and ab initio investigation of covellite {001} surfaces." Surface Science 423, no. 2-3:364-374. PNNL-SA-34235.
  • Rosso K.M., G.V. Gibbs, and M.B. Boisen, Jr. 1999. "SiO bonded interactions in coesite: A comparison of crystalline, molecular and experimental electron density distributions." Physics and Chemistry of Minerals 26, no. 3:264-272. PNNL-SA-34247.
  • Rosso K.M., U. Becker, and M.F. Hochella. 1999. "Atomically resolved electronic structure of pyrite {100} surfaces: An experimental and theoretical investigation with implication for reactivity." The American Mineralogist 84, no. 10:1535-1548. PNNL-SA-34238.
  • Rosso K.M., U. Becker, and M.F. Hochella. 1999. "The interaction of pyrite {100} surfaces with O2 and H2O: Fundamental oxidation mechanisms." The American Mineralogist 84, no. 10:1549-1561. PNNL-SA-34251.
  • Rustad J.R., D.A. Dixon, K.M. Rosso, and A.R. Felmy. 1999. "Trivalent Ion Hydrolysis Reactions: A Linear Free-Energy Relationship Based on Density Functional Electronic Structure Calculations." Journal of the American Chemical Society 121, no. 13:3234-3235. PNNL-SA-34253.

Science at PNNL

Core Research Areas

User Facilities

Centers & Institutes

Research Highlights

View All Research Highlights & Staff Accomplishments

RSS Feed

Contacts