U.S. Department of Energy

Pacific Northwest National Laboratory

Kevin Rosso

Analytical Capabilities Lead
Kevin Rosso
(509) 371-6357

Dr. Kevin Rosso is a Laboratory Fellow and the Associate Director for the Chemical and Material Science 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 recently 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


  • Qafoku O, DA Dixon, KM Rosso, HT Schaef, ME Bowden, BW Arey, and AR Felmy. 2015. "Dynamics of Magnesite Formation at Low-Temperature and High pCO2 in Aqueous Solution." Environmental Science & Technology 49(17):10736-10744.  doi:10.1021/acs.est.5b02588
  • Sushko ML, and KM 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, vol. 1753, ed. C Calderer, et al, pp. mrsf14-1753-nn02-01 .  Materials Research Society, Warrendale, PA.  doi:10.1557/opl.2015.108
  • Sushko ML, VY Alexandrov, DK Schreiber, KM Rosso, and SM Bruemmer. 2015. "Multiscale model of metal alloy oxidation at grain boundaries." Journal of Chemical Physics 142(21):Article No. 214114.  doi:10.1063/1.4921940
  • Xu M, ES Ilton, MH Engelhard, O Qafoku, AR Felmy, KM Rosso, and SN Kerisit. 2015. "Heterogeneous growth of cadmium and cobalt carbonate phases at the (101�4) calcite surface." Chemical Geology 397:24-36.  doi:10.1016/j.chemgeo.2015.01.003
  • Xu Z, D Li, DK Schreiber, KM Rosso, and SM Bruemmer. 2015. "Modeling Selective Intergranular Oxidation of Binary Alloys." Journal of Chemical Physics 142(1):Article No. 014704.  doi:10.1063/1.4905226
  • Zarzycki PP, DMA Smith, and KM Rosso. 2015. "Proton Dynamics on Goethite Nanoparticles and Coupling to Electron Transport." Journal of Chemical Theory and Computation 11(4):1715-1724.  doi:10.1021/ct500891a
  • Zarzycki PP, SN Kerisit, and KM Rosso. 2015. "Molecular Dynamics Study of Fe(II) Adsorption, Electron Exchange, and Mobility at Goethite (alpha-FeOOH) Surfaces." Journal of Physical Chemistry C 119(6):3111-3123.  doi:10.1021/jp511086r
  • Alexandrov VY, ML Sushko, DK Schreiber, SM Bruemmer, and KM Rosso. 2015. "Ab Initio Modeling of Bulk and Intragranular Diffusion in Ni Alloys." Journal of Physical Chemistry Letters 6(9):1618-1623.  doi:10.1021/acs.jpclett.5b00177
  • Alexandrov VY, and KM Rosso. 2015. "Ab Initio Modeling of Fe(II) Adsorption and Interfacial Electron Transfer at Goethite (a-FeOOH) Surfaces." Physical Chemistry Chemical Physics. PCCP 17(22):14518-14531.  doi:10.1039/C5CP00921A
  • Breuer M, KM Rosso, J Blumberger, and JN Butt. 2015. "Multi-heme Cytochromes in Shewanella oneidensis MR-1: Structures, functions and opportunities." Journal of the Royal Society Interface 12(102):Article No. 20141117.  doi:10.1098/rsif.2014.1117
  • Byrne J, N Klueglein, CI Pearce, KM Rosso, E Appel, and A Kappler. 2015. "Redox cycling of Fe(II) and Fe(III) in magnetite by Fe-metabolizing bacteria." Science 347(6229):1473-1476.  doi:10.1126/science.aaa4834
  • Chatman SME, CI Pearce, and KM Rosso. 2015. "Charge Transport at Ti-Doped Hematite (001)/Aqueous Interfaces." Chemistry of Materials 27(5):1665-1673.  doi:10.1021/cm504451j
  • Chatman SME, PP Zarzycki, and KM Rosso. 2015. "Spontaneous Water Oxidation at Hematite (a-Fe2O3) Crystal Faces." ACS Applied Materials & Interfaces 7(3):1550-1559.  doi:10.1021/am5067783
  • Frierdich AJ, B Beard, KM Rosso, M Scherer, MJ Spicuzza, JW Valley, and C Johnson. 2015. "Low-temperature, non-stoichiometric oxygen isotope exchange coupled to Fe(II)-goethite interactions." Geochimica et Cosmochimica Acta 160:38-54.  doi:10.1016/j.gca.2015.03.029
  • Kerisit SN, PP Zarzycki, and KM Rosso. 2015. "Computational Molecular Simulation of the Oxidative Adsorption of Ferrous Iron at the Hematite (001)-Water Interface." Journal of Physical Chemistry C 119(17):9242-9252.  doi:10.1021/jp512422h
  • Loring JS, J Chen, P Benezeth Ep Gisquet, O Qafoku, ES Ilton, NM Washton, CJ Thompson, PF Martin, BP McGrail, KM Rosso, AR Felmy, and HT Schaef. 2015. "Evidence for Carbonate Surface Complexation during Forsterite Carbonation in Wet Supercritical Carbon Dioxide." Langmuir 31(27):7533-7543.  doi:10.1021/acs.langmuir.5b01052
  • Loring JS, J Chen, P Benezeth, O Qafoku, ES Ilton, NM Washton, CJ Thompson, PF Martin, BP McGrail, KM Rosso, AR Felmy, and HT Schaef. 2015. "Evidence for Carbonate Surface Complexation during Forsterite Carbonation in Wet Supercritical Carbon Dioxide." Langmuir 31(27):7533-7543.  doi:10.1021/acs.langmuir.5b01052


  • Smith DMA, and KM Rosso. 2014. "Possible Dynamically Gated Conductance along Heme Wires in Bacterial Multiheme Cytochromes." Journal of Physical Chemistry B 118(29):8505-8512.  doi:10.1021/jp502803y
  • Xu M, L Kovarik, BW Arey, AR Felmy, KM Rosso, and SN Kerisit. 2014. "Kinetics and Mechanisms of Cadmium Carbonate Heteroepitaxial Growth at the Calcite (101�4) Surface." Geochimica et Cosmochimica Acta 134:221-233.  doi:10.1016/j.gca.2013.11.036
  • Pearce CI, J Liu, DR Baer, O Qafoku, SM Heald, E Arenholz, AE Grosz, JP McKinley, CT Resch, ME Bowden, MH Engelhard, and KM Rosso. 2014. "Characterization of natural titanomagnetites (Fe3-xTixO4) for studying heterogeneous electron transfer to Tc(VII) in the Hanford subsurface." Geochimica et Cosmochimica Acta 128:114-127.  doi:10.1016/j.gca.2013.12.010
  • Alexandrov VY, and KM Rosso. 2014. "Electron transport in pure and substituted iron oxyhydroxides by small-polaron migration." Journal of Chemical Physics 140(23):Article No. 234701.  doi:10.1063/1.4882065
  • Breuer M, KM 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(2):611-616.  doi:10.1073/pnas.1316156111
  • Gibbs GV, NL Ross, DF Cox, KM Rosso, BB Iversen, and MA Spackman. 2014. "Pauling bond strength, bond length and electron density distribution." Physics and Chemistry of Minerals 41(1):17-25.  doi:10.1007/s00269-013-0619-z
  • Gibbs GV, NL Ross, DF Cox, and KM Rosso. 2014. "Insights into the crystal chemistry of Earth materials rendered by electron density distributions: Pauling's rules revisited." American Mineralogist 99(5-6):1071-1084. 
  • Handler R, AJ Frierdich, C Johnson, KM Rosso, B Beard, CM Wang, D Latta, A Neumann, TS Pasakarnis, WAPJ Premaratne, and M Scherer. 2014. "Fe(II)-catalyzed Recrystallization of Goethite Revisited." Environmental Science & Technology 48(19):11302-11311.  doi:10.1021/es503084u
  • Liu Y, Z Wang, J Liu, C Levar, M Edwards, JT Babauta, DW Kennedy, Z Shi, H Beyenal, DR Bond, TA Clarke, JN Butt, DJ Richardson, KM Rosso, JM Zachara, JK Fredrickson, and L Shi. 2014. "A trans-outer membrane porin-cytochrome protein complex for extracellular electron transfer by Geobacter sulfurreducens PCA." Environmental Microbiology Reports 6(6):776-785.  doi:10.1111/1758-2229.12204
  • Loring JS, ES Ilton, J Chen, CJ Thompson, PF Martin, P Benezeth, KM Rosso, AR Felmy, and HT Schaef. 2014. "In Situ Study of CO2 and H2O Partitioning Between Na-Montmorillonite and Variably Wet Supercritical Carbon Dioxide." Langmuir 30(21):6120-6128.  doi:10.1021/la500682t
  • Thompson CJ, PF Martin, J Chen, P Benezeth, HT Schaef, KM Rosso, AR Felmy, and JS Loring. 2014. "Automated High-Pressure Titration System with In Situ Infrared Spectroscopic Detection." Review of Scientific Instruments 85(4):Article No. 044102.  doi:10.1063/1.4870411


  • Miller QRS, CJ Thompson, JS Loring, CF Windisch, Jr, ME Bowden, DW Hoyt, JZ Hu, BW Arey, KM Rosso, and HT Schaef. 2013. "Insights into Silicate Carbonation Processes in Water-Bearing Supercritical CO2 Fluids." International Journal of Greenhouse Gas Control 15:104-118.  doi:10.1016/j.ijggc.2013.02.005
  • Alexandrov VY, A Neumann, M Scherer, and KM Rosso. 2013. "Electron Exchange and Conduction in Nontronite from First-Principles." Journal of Physical Chemistry C 117(5):2032-2040.  doi:10.1021/jp3110776
  • Alexandrov VY, and KM 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(44):22880-22886.  doi:10.1021/jp4073125
  • Chatman SME, PP Zarzycki, and KM Rosso. 2013. "Surface Potentials of (001), (012), (113) Hematite (a-Fe2O3) Crystal Faces in Aqueous Solution." Physical Chemistry Chemical Physics. PCCP 15(33):13911-139-21.  doi:10.1039/c3cp52592a
  • Chatman SME, PP Zarzycki, T Preocanin, and KM Rosso. 2013. "Effect of Surface Site Interactions on Potentiometric Titration of Hematite (a-Fe2O3) Crystal Faces." Journal of Colloid and Interface Science 391:125-134.  doi:10.1016/j.jcis.2012.09.081
  • Gibbs GV, NL Ross, DF Cox, KM Rosso, BB Iversen, and MA Spackman. 2013. "Bonded Radii and the Contraction of the Electron Density of the Oxygen Atom by Bonded Interactions." Journal of Physical Chemistry A 117(7):1632-1640.  doi:10.1021/jp310462g
  • Hu SY, Y Li, KM Rosso, and ML Sushko. 2013. "Mesoscale Phase-Field Modeling of Charge Transport in Nanocomposite Electrodes for Lithium-ion Batteries." Journal of Physical Chemistry C 117(1):28-40.  doi:10.1021/jp3068014
  • Jordan DS, CJ Hull, JM Troiano, SC Riha, AB Martinson, KM Rosso, and FM Geiger. 2013. "Second Harmonic Generation Studies of Fe(II) Interactions with Hematite (a-Fe2O3)." Journal of Physical Chemistry C 117(8):4040-4047.  doi:10.1021/jp3113057
  • Latta D, CI Pearce, KM Rosso, KM Kemner, and MI Boyanov. 2013. "Reaction of U-VI with titanium-substituted magnetite: Influence of Ti on U-IV speciation." Environmental Science & Technology 47(9):4121-4130.  doi:10.1021/es303383n
  • Liu J, CI Pearce, C Liu, Z Wang, L Shi, E Arenholz, and KM Rosso. 2013. "Fe3-xTixO4 Nanoparticles as Tunable Probes of Microbial Metal Oxidation." Journal of the American Chemical Society 135(24):8896-8907.  doi:10.1021/ja4015343
  • Loring JS, HT Schaef, CJ Thompson, RVF Turcu, QR Miller, J Chen, JZ Hu, DW Hoyt, PF Martin, ES Ilton, AR Felmy, and KM Rosso. 2013. "Clay hydration/dehydration in dry to water-saturated supercritical CO2: Implications for caprock integrity." Energy Procedia 37:5443-54448.  doi:10.1016/j.egypro.2013.06.463
  • Rother G, ES Ilton, D Wallacher, T Hauss, HT Schaef, O Qafoku, KM Rosso, AR Felmy, E Krukowski, AG Stack, N Grimm, and RJ Bodnar. 2013. "CO2 Sorption to Subsingle Hydration Layer Montmorillonite Clay Studied by Excess Sorption and Neutron Diffraction Measurements." Environmental Science & Technology 47(1):205-211.  doi:10.1021/es301382y
  • Schaef HT, QRS Miller, CJ Thompson, JS Loring, ME Bowden, BW Arey, BP McGrail, and KM Rosso. 2013. "Silicate Carbonation in Supercritical CO2 Containing Dissolved H2O: An in situ High Pressure X-Ray Diffraction Study." Energy Procedia 37:5892-5896.  doi:10.1016/j.egypro.2013.06.514
  • Schaef HT, BP McGrail, JS Loring, ME Bowden, BW Arey, and KM Rosso. 2013. "Forsterite [Mg2SiO4)] Carbonation in Wet Supercritical CO2: An in situ High Pressure X-Ray Diffraction Study." Environmental Science & Technology 47(1):174-181.  doi:10.1021/es301126f
  • Sushko PV, KM Rosso, J Zhang, J Liu, and ML 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(44):5530-5535.  doi:10.1002/adfm.201301205
  • Thompson CJ, JS Loring, KM 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 18:246-255.  doi:10.1016/j.ijggc.2013.07.007
  • Turcu RVF, DW Hoyt, KM Rosso, JA Sears, Jr, JS Loring, AR Felmy, and JZ Hu. 2013. "Rotor Design for High Pressure Magic Angle Spinning Nuclear Magnetic Resonance." Journal of Magnetic Resonance 226:64-69.  doi:10.1016/j.jmr.2012.08.009
  • Wang Z, AR Felmy, CJ Thompson, JS Loring, AG Joly, KM Rosso, HT Schaef, and DA Dixon. 2013. "Near-Infrared Spectroscopic Investigation of Water in Supercritical CO2 and the Effect of CaCl2." Fluid Phase Equilibria 338:155-163.  doi:10.1016/j.fluid.2012.11.012


  • Pearce CI, O Qafoku, J Liu, E Arenholz, SM Heald, RK Kukkadapu, CA Gorski, CMB Henderson, and KM Rosso. 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(1):24-38.  doi:10.1016/j.jcis.2012.06.092
  • Xu Z, KM Rosso, and SM Bruemmer. 2012. "Metal Oxidation Kinetics and the Transition from Thin to Thick Films." Physical Chemistry Chemical Physics. PCCP 14(42):14534-14539.  doi:10.1039/C2CP42760E
  • Breuer M, PP Zarzycki, J Blumberger, and KM Rosso. 2012. "Thermodynamics of Electron Flow in the Bacterial Deca-heme Cytochrome MtrF." Journal of the American Chemical Society 134(24):9868-9871.  doi:10.1021/ja3027696
  • Breuer M, PP Zarzycki, L Shi, T Clarke, M Edwards, JN Butt, DJ Richardson, JK Fredrickson, JM Zachara, J Blumberger, and KM Rosso. 2012. "Molecular Structure and Free Energy Landscape for Electron Transport in the Deca-Heme Cytochrome MtrF." Biochemical Society: Transactions 40(6):1198-1203.  doi:10.1042/BST20120139
  • Felmy AR, DA Moore, CI Pearce, SD Conradson, O Qafoku, EC Buck, KM Rosso, and ES Ilton. 2012. "Controls on Soluble Pu Concentrations in PuO2/Magnetite Suspensions." Environmental Science & Technology 46(21):11610-11617.  doi:10.1021/es3028956
  • Felmy AR, O Qafoku, BW Arey, JZ Hu, MY Hu, HT Schaef, ES Ilton, NJ Hess, CI Pearce, J Feng, and KM Rosso. 2012. "Reaction of Water-Saturated Supercritical CO2 with Forsterite: Evidence for Magnesite Formation at Low Temperatures." Geochimica et Cosmochimica Acta 91:271-282.  doi:10.1016/j.gca.2012.05.026
  • Ilton ES, HT Schaef, O Qafoku, KM Rosso, and AR Felmy. 2012. "In Situ X-Ray Diffraction Study of Na+ Saturated Montmorillonite Exposed to Variably Wet Super Critical CO2." Environmental Science & Technology 46(7):4241-4248.  doi:10.1021/es300234v
  • Ilton ES, Z Wang, JF Boily, O Qafoku, KM Rosso, and SC Smith. 2012. "The Effect of pH and Time on the Extractability and Speciation of Uranium(VI) Sorbed to SiO2." Environmental Science & Technology 46(12):6604-6611.  doi:10.1021/es300501v
  • Katz JE, X Zhang, K Attenkofer, KW Chapman, C Frandsen, PP Zarzycki, KM Rosso, R Falcone, G Waychunas, and B Gilbert. 2012. "Electron small polarons and their mobility in iron (oxyhydr)oxide nanoparticles." Science 337(6099):1200-1203.  doi:10.1126/science.1223598
  • Lilova KI, CI Pearce, CA Gorski, KM Rosso, and A Navrotsky. 2012. "Thermodynamics of the Magnetite-Ulvöspinel (Fe3O4-Fe2TiO4) Solid Solution." American Mineralogist 97(0809):1330-1338. 
  • Lilova KI, F Xu, KM Rosso, CI 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." American Mineralogist 97(1):164-175. 
  • Liu J, CI Pearce, O Qafoku, E Arenholz, SM Heald, and KM Rosso. 2012. "Tc(VII) Reduction Kinetics by Titanomagnetite (Fe3-xTixO4) Nanoparticles." Geochimica et Cosmochimica Acta 92:67-81.  doi:10.1016/j.gca.2012.06.004
  • Liu J, Z Wang, SM Belchik, M Edwards, C Liu, DW Kennedy, ED Merkley, MS Lipton, JN Butt, D Richardson, JM Zachara, JK Fredrickson, KM Rosso, and L Shi. 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:Article No. 37.  doi:10.3389/fmicb.2012.00037
  • Loring JS, CJ Thompson, C Zhang, Z Wang, HT Schaef, and KM 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(19):4768-4777.  doi:10.1021/jp210020t
  • Loring JS, HT Schaef, RVF Turcu, CJ Thompson, QRS Miller, PF Martin, JZ Hu, DW Hoyt, O Qafoku, ES Ilton, AR Felmy, and KM Rosso. 2012. "In Situ Molecular Spectroscopic Evidence for CO2 Intercalation into Montmorillonite in Supercritical Carbon Dioxide." Langmuir 28(18):7125-7128.  doi:10.1021/la301136w
  • Schaef HT, ES Ilton, O Qafoku, PF Martin, AR Felmy, and KM 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(1):220-229.  doi:10.1016/j.ijggc.2011.11.001
  • Shi L, KM Rosso, JM Zachara, and JK Fredrickson. 2012. "Mtr Extracellular Electron Transfer Pathways in Fe(III)-reducing or Fe(II)-oxidizing Bacteria: A Genomic Perspective." Biochemical Society: Transactions 40(6):1261-1267.  doi:10.1042/BST20120098
  • Shi L, KM Rosso, TA Clarke, DJ Richardson, JM Zachara, and JK Fredrickson. 2012. "Molecular Underpinnings of Fe(III) Oxide Reduction by Shewanella oneidensis MR-1." Frontiers in Microbiological Chemistry 3:Article No. 50.  doi:10.3389/fmicb.2012.00050
  • Singer DM, SME Chatman, ES Ilton, KM Rosso, JF 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(7):3811-3820.  doi:10.1021/es203877x
  • Singer DM, SME Chatman, ES Ilton, KM Rosso, JF Banfield, and G Waychunas. 2012. "U(VI) sorption and reduction kinetics on the magnetite (111) surface." Environmental Science & Technology 46(7):3821-3830.  doi:10.1021/es203878c
  • Smith DMA, Y Xiong, TP Straatsma, KM Rosso, and TC Squier. 2012. "Force Field Development and Molecular Dynamics of [NiFe] Hydrogenase." Journal of Chemical Theory and Computation 8(6):2103-2114.  doi:10.1021/ct300185u
  • Yu J, ML Sushko, SN Kerisit, KM 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(15):2076-2081.  doi:10.1021/jz300562v


  • Skomurski FN, ES Ilton, MH Engelhard, BW Arey, and KM Rosso. 2011. "Heterogeneous Reduction of U6+ by Structural Fe2+ From Theory and Experiment." Geochimica et Cosmochimica Acta 75(22):7277-7290.  doi:10.1016/j.gca.2011.08.006
  • Sushko ML, KM Rosso, J Zhang, and J Liu. 2011. "Multiscale Simulations of Li Ion Conductivity in Solid Electrolyte." The Journal of Physical Chemistry Letters 2(18):2352-2356.  doi:10.1021/jz201032w
  • Xu Z, KM Rosso, and SM Bruemmer. 2011. "A Generalized Mathematical Framework for Thermal Oxidation Kinetics." Journal of Chemical Physics 135(2):Article No. 024108.  doi:10.1063/1.3607984
  • Zarzycki PP, SME Chatman, T Preocanin, and KM Rosso. 2011. "Electrostatic Potential of Specific Mineral Faces." Langmuir 27(13):7986-7990.  doi:10.1021/la201369g
  • Zarzycki PP, SN Kerisit, and KM Rosso. 2011. "Computational methods for intramolecular electron transfer in a ferrous-ferric iron complex." Journal of Colloid and Interface Science 361(1):293-306. 
  • Boily JF, and KM Rosso. 2011. "Crystallographic controls on uranyl binding at the quartz/water interface." Physical Chemistry Chemical Physics. PCCP 13(17):7845-7851. 
  • Boily JF, SME Chatman, and KM Rosso. 2011. "Inner-Helmholtz Potential Development at the Hematite (alpha-Fe2O3) (001) Surface." Geochimica et Cosmochimica Acta 75(15):4113-4124. 
  • Brown GE, A Chaka, DK Shuh, EE Roden, CJ Werth, NJ Hess, AR Felmy, KM Rosso, DR Baer, VL Bailey, ME Bowden, JW Grate, DW Hoyt, LR Kuprat, AS Lea, KT Mueller, M Oostrom, G Orr, L Pasa-Tolic, C Plata, EW Robinson, RG Teller, S Thevuthasan, H Wang, HS Wiley, and MJ Wilkins. 2011. EMSL Geochemistry, Biogeochemistry and Subsurface Science-Science Theme Advisory Panel Meeting. PNNL-20601, Pacific Northwest National Laboratory, Richland, WA. 
  • Droubay TC, CI Pearce, ES Ilton, MH Engelhard, W Jiang, SM Heald, E Arenholz, V Shutthanandan, and KM Rosso. 2011. "Epitaxial Fe3-xTixO4 films from magnetite to ulvöspinel by pulsed laser deposition." Physical Review. B, Condensed Matter 84(12):Article No. 125443.  doi:10.1103/PhysRevB.84.125443
  • Enderlin LK, and KM Rosso. 2011. "PNNL applies pressure to solving global climate change issues." DOE Pulse June 13, 2011(339):,
  • Felmy AR, ES Ilton, KM Rosso, and JM Zachara. 2011. "Interfacial Reactivity of Radionuclides: Emerging Paradigms from Molecular Level Observations." Mineralogical Magazine 75(4):2379-2391. 
  • Felmy AR, DA Moore, KM Rosso, O Qafoku, D Rai, EC Buck, and ES Ilton. 2011. "Heterogeneous Reduction of PuO2 with Fe(II): Importance of the Fe(III) Reaction Product." Environmental Science & Technology 45(9):3952-3958. 
  • Gibbs GV, AF Wallace, RT Downs, NL Ross, DF Cox, and KM Rosso. 2011. "Thioarsenides: A case for long-range Lewis acid-base-directed van der Waals interactions." Physics and Chemistry of Minerals 38(4):267-291. 
  • Henderson MA, and KM Rosso. 2011. "Oxidation of H2S by coadsorbed oxygen on the a-Cr2O3(0001) surface." Surface Science 605(5-6):555-563.  doi:10.1016/j.susc.2010.12.016
  • Hoyt DW, RVF Turcu, JA Sears, Jr, KM Rosso, SD Burton, AR Felmy, and JZ Hu. 2011. "High-pressure Magic Angle Spinning Nuclear Magnetic Resonance ." Journal of Magnetic Resonance 212(2):378-385.  doi:10.1016/j.jmr.2011.07.019
  • Hoyt DW, RVF Turcu, JA Sears, Jr, KM Rosso, SD Burton, JH Kwak, AR Felmy, and JZ Hu. 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, vol. 241, pp. 245-Fuel.  American Chemical Society, Washington DC. 
  • Kwak JH, JZ Hu, RVF Turcu, KM Rosso, ES Ilton, CM Wang, JA Sears, Jr, MH Engelhard, AR Felmy, and DW Hoyt. 2011. "The Role of H2O in the Carbonation of Forsterite in Supercritical CO2." International Journal of Greenhouse Gas Control 5(4):1081-1092.  doi:10.1016/j.ijggc.2011.05.013
  • Lea AS, SR Higgins, KG Knauss, and KM Rosso. 2011. "A high-pressure atomic force microscope for imaging in supercritical carbon dioxide." Review of Scientific Instruments 82(4):Article No.: 043709. 
  • Loring JS, CJ Thompson, Z Wang, AG Joly, DS Sklarew, HT Schaef, ES Ilton, KM Rosso, and AR Felmy. 2011. "In Situ Infrared Spectroscopic Study of Forsterite Carbonation in Wet Supercritical CO2." Environmental Science & Technology 45(14):6204-6210.  doi:10.1021/es201284e
  • Schaef HT, CF Windisch, Jr, BP McGrail, PF Martin, and KM Rosso. 2011. "Brucite [Mg(OH2)] Carbonation in Wet Supercritical CO2: An in situ High Pressure X-Ray Diffraction Study." Geochimica et Cosmochimica Acta 75(1):7458-7471.  doi:10.1016/j.gca.2011.09.029
  • Vijayakumar M, SN Kerisit, KM Rosso, SD Burton, JA Sears, Jr, Z Yang, GL Graff, J Liu, and JZ Hu. 2011. "Lithium Diffusion in Li4Ti5O12 at High Temperatures." Journal of Power Sources 196(4):2211-2220. 
  • White MD, BP McGrail, HT Schaef, JZ Hu, DW Hoyt, AR Felmy, KM Rosso, and SK Wurstner. 2011. "Multiphase Sequestration Geochemistry: Model for Mineral Carbonation." Energy Procedia 4:5009-5016.  doi:10.1016/j.egypro.2011.02.472
  • Yu J, KM Rosso, and J Liu. 2011. "Charge Localization and Transport in Lithiated Olivine Phosphate Materials." Journal of Physical Chemistry C 115(50):25001-25006.  doi:10.1021/jp204188g
  • Yu J, KM Rosso, J Zhang, and J Liu. 2011. "Ab initio study of lithium transition metal fluorophosphate cathodes for rechargeable batteries." Journal of Materials Chemistry 21(32):12054-12058.  doi:10.1039/C1JM10900F


  • Skomurski FN, KM Rosso, KM Krupka, and BP McGrail. 2010. "Technetium incorporation into hematite (a-Fe2O3)." Environmental Science & Technology 44(15):5855-5861 . 
  • Skomurski FN, SN Kerisit, and KM Rosso. 2010. "Structure, Charge Distribution, and Electron Hopping Dynamics in Magnetite (Fe3O4) (100) Surfaces from First Principles." Geochimica et Cosmochimica Acta 74(15):4234-4248. 
  • Sushko ML, KM Rosso, and J Liu. 2010. "Mechanism of Li+/electron conductivity in rutile and anatase TiO2 nanoparticles." Journal of Physical Chemistry C 114(47):20277-20283.  doi:10.1021/jp107982c
  • Sushko ML, KM Rosso, and J Liu. 2010. "Size Effects on Li+/Electron Conductivity in TiO2 Nanoparticles." The Journal of Physical Chemistry Letters 1(13):1967-1972.  doi:10.1021/jz100520c
  • Zarzycki PP, and KM Rosso. 2010. "Molecular Dynamics Simulation of the AgCl/Electrolyte Interfacial Capacity." Journal of Physical Chemistry C 114(21):10019-10026.  doi:10.1021/jp100074h
  • Zarzycki PP, and KM 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(1):143-152.  doi:10.1016/j.jcis.2009.09.002
  • Zarzycki PP, KM Rosso, SME 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(4):457-474. 
  • Zarzycki PP, SN Kerisit, and KM Rosso. 2010. "Molecular Dynamics Study of the Electrical Double Layer at Silver Chloride Electrolyte Interfaces ." Journal of Physical Chemistry C 114(19):8905-8916. 
  • Badireddy AR, S Chellam, PL Gassman, MH Engelhard, AS Lea, and KM Rosso. 2010. "Role of Extracellular Polymeric Substances in Bioflocculation of Activated Sludge Microorganisms under Glucose-Controlled Conditions." Water Research 44(2010):4505-4516.  doi:10.1016/j.watres.2010.06.024
  • Catalano JG, P Fenter, C Park, Z Zhang, and KM Rosso. 2010. "Structure and Oxidation State of Hematite Surfaces Reacted with Aqueous Fe(II) at Acidic and Neutral pH." Geochimica et Cosmochimica Acta 74(5):1498-1512.  doi:10.1016/j.gca.2009.12.018
  • Gibbs GV, AF Wallace, R Zallen, RT Downs, NL Ross, DF Cox, and KM Rosso. 2010. "Bonded Paths and van der Waals Interactions in Orpiment, As2S3." Journal of Physical Chemistry A 114(23):6550-6557. 
  • Ilton ES, JF Boily, EC Buck, FN Skomurski, KM Rosso, CL Cahill, JR Bargar, and AR Felmy. 2010. "Influence of Dynamical Conditions on the Reduction of UVI at the Magnetite-Solution Interface." Environmental Science & Technology 44(1):170-176. 
  • Kerisit SN, KM Rosso, Z Yang, and J Liu. 2010. "Computer Simulation of the Phase Stabilities of Lithiated TiO2 Polymorphs." Journal of Physical Chemistry C 114(44):19096-19107.  doi:10.1021/jp103809s
  • Kwak JH, JZ Hu, DW Hoyt, JA Sears, Jr, CM Wang, KM Rosso, and AR Felmy. 2010. "Metal Carbonation of Forsterite in Supercritical CO2 and H2O Using Solid State 29Si, 13C NMR Spectroscop." Journal of Physical Chemistry C 114(9):4126 - 4134.  doi:10.1021/jp1001308
  • Rai D, DA Moore, AR Felmy, KM Rosso, and H Bolton, Jr. 2010. "PuPO4(cr, hyd.) Solubility Product and Pu3+ Complexes With Phosphate and Ethylenediaminetetraacetic Acid ." Journal of Solution Chemistry 39(6):778-807.  doi:10.1007/s10953-010-9541-x
  • Rosso KM, S Yanina, CA Gorski, P Larese-Casanova, and M Scherer. 2010. "Connecting Observations of Hematite (a Fe2O3) Growth Catalyzed by Fe(II)." Environmental Science & Technology 44(1):61-67. 
  • Sushko PV, KM Rosso, and IV Abarenkov. 2010. "Interaction of Intercalated Li+ Ions with Oxygen Vacancies in Rutile TiO2." ECS Transactions 28(11):299-306. 
  • Van Ginhoven RM, JE Jaffe, SN Kerisit, and KM Rosso. 2010. "Trapping of Holes and Excitons in Scintillators: CsI and LaX3 (X = Cl, Br) ." IEEE Transactions on Nuclear Science 57(4):2303-2308.  doi:10.1109/TNS.2010.2052468


  • Zarzycki PP, and KM Rosso. 2009. "Origin of two time-scale regimes in potentiometric titration of metal oxides. A replica kinetic Monte Carlo study." Langmuir 25(12):6841-6848. 
  • Bickmore BR, KM Rosso, ID Brown, and SN Kerisit. 2009. "Bond-Valence Constraints on Liquid Water Structure." Journal of Physical Chemistry A 113(9):1847-1857. 
  • Gibbs GV, AF Wallace, DF Cox, PM Dove, RT Downs, NL Ross, and KM 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(4):736-749. 
  • Gibbs GV, AF Wallace, DF Cox, RT Downs, NL Ross, and KM Rosso. 2009. "Bonded Interactions in Silica Polymorphs, Silicates and Siloxane Molecules ." American Mineralogist 94(8-9):1085-1102. 
  • Kerisit SN, KM Rosso, BD Cannon, F Gao, and YL Xie. 2009. "Computer Simulation of the Light Yield Nonlinearity of Inorganic Scintillators." Journal of Applied Physics 105(11):Art. No. 114915. 
  • Kerisit SN, KM Rosso, Z Yang, and J Liu. 2009. "Dynamics of coupled lithium/electron diffusion in TiO2 polymorphs." Journal of Physical Chemistry C 113(49):20998-21007. 
  • Kerisit SN, and KM Rosso. 2009. "Transition Path Sampling of Water Exchange Rates and Mechanisms around Aqueous Ions ." Journal of Chemical Physics 131(11):Article Number: 114512 . 
  • Shi L, D Richardson, Z Wang, SN Kerisit, KM Rosso, JM Zachara, and JK Fredrickson. 2009. "The Roles of Outer Membrane Cytochromes of Shewanella and Geobacter in Extracellular Electron Transfer." Environmental Microbiology Reports 1(4):220-227.  doi:10.1111/j.1758-2229.2009.00035.x
  • Vijayakumar M, SN Kerisit, CM Wang, Z Nie, KM Rosso, Z Yang, GL Graff, J Liu, and JZ Hu. 2009. "Effect of Chemical Lithium Intercalation into Rutile TiO2 Nanorods." Journal of Physical Chemistry C 113(32):14567-14574.  doi:10.1021/jp904148z
  • Vijayakumar M, SN Kerisit, Z Yang, GL Graff, J Liu, JA Sears, Jr, SD Burton, KM Rosso, and JZ Hu. 2009. "A Combined 6,7Li NMR and Molecular Dynamics Study of Li Diffusion in Li2TiO3." Journal of Physical Chemistry C 113(46):20108-20116.  doi:10.1021/jp9072125
  • Wigginton NS, KM Rosso, AG Stack, and MF Hochella. 2009. "Long-Range Electron Transfer Across Cytochrome-Hematite (a-Fe2O3) Interfaces." Journal of Physical Chemistry C 113(6):2096-2103. 
  • Yang Z, D Choi, SN Kerisit, KM Rosso, D Wang, J Zhang, GL Graff, and J Liu. 2009. "Nanostructures and Lithium Electrochemical Reactivity of Lithium Titanites and Titanium Oxides: A Review." Journal of Power Sources 192(2):588-598.  doi:10.1016/j.jpowsour.2009.02.038


  • Yanina S, and KM Rosso. 2008. "Linked Reactivity at Mineral-Water Interfaces Through Bulk Crystal Conduction." Science 320(5873):218-222.  doi:10.1126/science.1154833
  • Badireddy AR, BR Korpol, S Chellam, PL Gassman, MH Engelhard, AS Lea, and KM Rosso. 2008. "Spectroscopic Characterization of Extracellular Polymeric Substances from Escherichia coli and Serratia marcescens: Suppression using Sub-Inhibitory Concentrations of Bismuth Thiols." Biomacromolecules 9(11):3079-3089.  doi:10.1021/bm800600p
  • Badireddy AR, S Chellam, S Yanina, PL Gassman, and KM Rosso. 2008. "Bismuth Dimercaptopropanol (BisBAL) Inhibits the Expression of Extracellular Polysaccharides and Proteins by Brevundimonas diminuta: Implications for Membrane Microfiltration." Biotechnology and Bioengineering 99(3):634-643.  doi:10.1002/bit.21615
  • Gibbs GV, RT Downs, DF Cox, KM Rosso, NL Ross, A Kirfel, T Lippmann, W Morgenroth, and TD Crawford. 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(37):8811-8823.  doi:10.1021/jp804280j
  • Gibbs GV, RT Downs, DF Cox, NL Ross, CT Prewitt, KM Rosso, T Lippmann, and A Kirfel. 2008. "Bonded Interactions and the Crystal Chemistry of Minerals: A Review." Zeitschrift fur Kristallographie 223(1-2):1-40.  doi:10.1524/zkri.2008.0002
  • Gibbs GV, RT Downs, DF Cox, NL Ross, MB Boisen, Jr., and KM Rosso. 2008. "Shared and closed-shell O-O interactions in silicates." Journal of Physical Chemistry A 112(16):3693-3699. 
  • Gorby YA, JS McLean, AA Korenevsky, KM Rosso, MY El-Naggar, and TJ Beveridge. 2008. "Redox-Reactive Membrane Vesicles produced by Shewanella." Geobiology 6(3):232-241.  doi:10.1111/j.1472-4669.2008.00158.x
  • Kerisit SN, KM Rosso, and BD Cannon. 2008. "Kinetic Monte Carlo Model of Scintillation Mechanisms in CsI and CsI(Tl)." IEEE Transactions on Nuclear Science 55(3 Pt. 2):1251-1258.  doi:10.1109/TNS.2008.922830
  • Kerisit SN, NA Deskins, KM Rosso, and M Dupuis. 2008. "A Shell Model for Atomistic Simulation of Charge Transfer in Titania." Journal of Physical Chemistry C 112(20):7678-7688.  doi:10.1021/jp8007865
  • Meakin P, and KM Rosso. 2008. "Simple Kinetic Monte Carlo Models for Dissolution Pitting Induced by Crystal Defects." Journal of Chemical Physics 129(20):204106.  doi:10.1063/1.3021478
  • Rai D, DA Moore, KM Rosso, AR Felmy, and H Bolton, Jr. 2008. "EnEnvironmental Mobility of Pu(IV) in the Presence of Ethylenediaminetetraacetic Acid: Myth or Reality." Journal of Solution Chemistry 37(7):957-986.  doi:10.1007/s10953-008-9282-2
  • Rai D, M Yui, DA Moore, GJ Lumetta, KM Rosso, Y Xia, AR Felmy, and FN Skomurski. 2008. "Thermodynamic Model for ThO2(am) Solubility in Alkaline Silica Solutions ." Journal of Solution Chemistry 37(12):1725-1746.  doi:10.1007/s10953-008-9344-5
  • Wang Z, C Liu, X Wang, MJ Marshall, JM Zachara, KM Rosso, M Dupuis, JK Fredrickson, SM Heald, and L Shi. 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(21):6746-6755.  doi:10.1128/AEM.01454-08
  • Wang Z, KB Wagnon, CC Ainsworth, C Liu, KM Rosso, and JK 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(9-11):599-605.  doi:10.1524/ract.2008.1542


  • Deskins NA, SN Kerisit, KM Rosso, and M Dupuis. 2007. "Molecular Dynamics Characterization of Rutile-Anatase Interfaces." Journal of Physical Chemistry C 111(26):9290-9298.  doi:10.1021/jp0713211
  • Burt JB, NL Ross, GV Gibbs, GR Rossman, and KM 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(5):295-306. 
  • Droubay TC, KM Rosso, SM Heald, DE Mccready, CM Wang, and SA 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(10):, doi:10.1103/PhysRevB.75.104412
  • Gibbs GV, DF Cox, KM Rosso, NL Ross, RT Downs, and MA 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(8):1923-1931.  doi:10.1021/jp065086i
  • Kerisit SN, and KM Rosso. 2007. "Kinetic Monte Carlo Model of Charge Transport in Hematite (a-Fe2O3)." Journal of Chemical Physics 127(12):Art. No. 124706.  doi:10.1063/1.2768522
  • Kerisit SN, KM 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(30):11363-11375. 
  • Rai D, DA Moore, NJ Hess, KM Rosso, L Rao, and SM 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(10):1261-1285.  doi:10.1007/s10953-007-9179-5
  • Wander MC, KM Rosso, and MA Schoonen. 2007. "Structure and Charge Hopping Dynamics in Green Rust ." Journal of Physical Chemistry C 111(30):11414-11423.  doi:10.1021/jp072762n
  • Wigginton NS, KM Rosso, and MF Hochella. 2007. "Mechanisms of Electron Transfer in Two Decaheme Cytochromes from a Metal-Reducing Bacterium." Journal of Physical Chemistry B 111(44):12857-12864.  doi:10.1021/jp0718698
  • Wigginton NS, KM Rosso, BH Lower, L Shi, and MF Hochella. 2007. "Electron tunneling properties of outer-membrane decaheme cytochromes from Shewanella oneidensis." Geochimica et Cosmochimica Acta 71(3):543-555. 


  • Rosso KM, and DJ Vaughan. 2006. "Reactivity of Sulfide Mineral Surfaces." Chapter 10 in Sulfide Mineralogy and Geochemistry, Reviews in Mineralogy & Geochemistry, vol. 61, ed. Jodi J. Rosso, pp. 557-607.  The Mineralogical Society of America, Chantilly, VA. 
  • Rosso KM, and DJ Vaughan. 2006. "Sulfide Mineral Surfaces." Chapter 9 in Sulfide Mineralogy and Geochemistry, Reviews in Mineralogy & Geochemistry, vol. 61, ed. Jodi J. Rosso, pp. 505-556.  The Mineralogical Society of America, Chantilly, VA. 
  • Rosso KM, and M Dupuis. 2006. "Electron Transfer in Environmental Systems: A Frontier for Theoretical Chemistry ." Theoretical Chemistry Accounts 116(1-3):124-136.  doi:10.1007/s00214-005-0016-x
  • Yanina S, KM Rosso, and P Meakin. 2006. "Defect Distribution and Dissolution Morphologies on Low-Index Surfaces of alpha-Quartz ." Geochimica et Cosmochimica Acta 70(5):1113-1127.  doi:10.1016/j.gca.2005.11.019
  • Bickmore BR, KM Rosso, and SC Mitchell. 2006. "Is there hope for multi-site complexation modeling?" Chapter 9 in Surface Complexation Modeling, pp. 269-283.  Elsevier, Amsterdam, Netherlands. 
  • Bickmore BR, KM Rosso, CJ Tadanier, EJ 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(16):4057-4071.  doi:10.1016/j.gca.2006.06.006
  • Chambers SA, TC Droubay, CM Wang, KM Rosso, SM Heald, SA Schwartz, KR Kittilstved, and DR Gamelin. 2006. "Ferromagnetism in Oxide Semiconductors ." Materials Today 9(11):28-35. 
  • Felmy AR, DR Baer, JK Fredrickson, RE Gephart, and KM Rosso. 2006. The Development of New User Research Capabilities in Environmental Molecular Science: Workshop Report . PNNL-16054, Pacific Northwest National Laboratory, Richland, WA. 
  • Felmy AR, EJ Bylaska, DA Dixon, M Dupuis, JW Halley, R Kawai, KM Rosso, JR Rustad, PE Smith, TP Straatsma, GA Voth, JH Weare, and DA Yuen. 2006. Computational Studies in Molecular Geochemistry and Biogeochemistry. PNNL-15462, Pacific Northwest National Laboratory, Richland, WA. 
  • Gibbs GV, D Cox, TD Crawford, KM Rosso, N Ross, and RT Downs. 2006. "Classification of metal-oxide bonded interactions based on local potential- and kinetic-energy densities." Journal of Chemical Physics 124(8):Art. No. 084704.  doi:10.1063/1.2161425
  • Gibbs GV, D Jayatilaka, MA Spackman, DF Cox, and KM Rosso. 2006. "Si-O Bonded Interactions in Silicate Crystals and Molecules: A Comparison." Journal of Physical Chemistry A 110(46):12678 (6 pages). 
  • Gibbs GV, MA Spackman, D Jayatilaka, KM Rosso, and DF Cox. 2006. "Bond Length and Local Energy Density Property Connections for Non-transition- Metal-Oxide-Bonded Interactions." Journal of Physical Chemistry A 110(44):12259-12266.  doi:10.1021/jp062992m
  • Gorby YA, S Yanina, JS Mclean, KM Rosso, DM Moyles, A Dohnalkova, TJ Beveridge, IS Chang, BH Kim, KS Kim, DE Culley, SB Reed, MF Romine, D Saffarini, EA Hill, L Shi, DA Elias, DW Kennedy, GE Pinchuk, K Watanabe, S Ishii, B Logan, KH Nealson, and JK Fredrickson. 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(30):11358-11363. 
  • Kerisit SN, and KM Rosso. 2006. "Computer Simulation of Electron Transfer at Hematite Surfaces." Geochimica et Cosmochimica Acta 70(8):1888-1903.  doi:10.1016/j.gca.2005.12.021
  • Sahai N, and KM Rosso. 2006. "Computational molecular basis for improved silica surface complexation models." Chapter 13 in Surface Complexation Modeling, 11, ed. J Lutzenkirchen, pp. 359-396.  Elsevier, Amsterdam, Netherlands. 
  • Smith DMA, KM Rosso, M Dupuis, M Valiev, and TP 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(31):15582-15588.  doi:10.1021/jp057068r
  • Vaughan DJ, and KM Rosso. 2006. "Chemical Bonding in Sulfide Minerals." Chapter 5 in Sulfide Mineralogy and Geochemistry, Reviews in Mineralogy & Geochemistry, vol. 61, ed. Jodi J. Rosso, pp. 231-264.  The Mineralogical Society of America, Chantilly, VA. 
  • Wander MC, SN Kerisit, KM Rosso, and MA Schoonen. 2006. "Kinetics of Triscarbonato Uranyl Reduction by Aqueous Ferrous Iron: A Theoretical Study." Journal of Physical Chemistry A 110(31):9691-9701.  doi:10.1021/jp062325t


  • Gibbs GV, DF Cox, KM 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(2):114-125. 
  • Gibbs GV, DF Cox, N Ross, TD Crawford, J Burt, and KM Rosso. 2005. "A Mapping of the Electron Localization Function for Earth Materials ." Physics and Chemistry of Minerals 32(3):208-221.  doi:10.1007/s00269-005-0463-x
  • Gibbs GV, RT Downs, CT Prewitt, KM Rosso, N Ross, and DF 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(46):21788-21795. 
  • Iordanova NI, M Dupuis, and KM Rosso. 2005. "Charge Transport in Metal Oxides: A Theoretical Study of Hematite a-Fe2O3 ." Journal of Chemical Physics 122(14):144305. 
  • Iordanova NI, M Dupuis, and KM Rosso. 2005. "Theoretical Characterization of Charge Transport in Chromia (a-Cr2O3)." Journal of Chemical Physics 123(7):074710 (1-11). 
  • Kerisit SN, and KM Rosso. 2005. "Charge Transfer in FeO: A combined Molecular-Dynamics and Ab Initio Study." Journal of Chemical Physics 123:224712-224722.  doi:10.1063/1.2137319
  • Neal AL, TL Bank, MF Hochella Jr., and KM Rosso. 2005. "Cell Adhesion of Shewanella Oneidensis to Iron Oxide Minerals: Effect of Different Single Crystal Faces." Geochemical Transactions 6(4):77-84. 
  • Rosso KM, and ES Ilton. 2005. "Effects of Compositional Defects on Small Polaron Hopping in Micas." Journal of Chemical Physics 122(24):244709 (9 pages). 


  • Rosso KM, and M Dupuis. 2004. "Reorganization Energy Associated with Small Polaron Mobility in Iron Oxide." Journal of Chemical Physics 120(15):7050-7054. 
  • Bickmore BR, CJ Tadanier, KM Rosso, WD Monn, and DL Eggett. 2004. "Bond-Valence Methods for pK(a) Prediction: Critical Re-Analysis and a New Approach." Geochimica et Cosmochimica Acta 68(9):2025-2042. 
  • Eggleston CM, AG Stack, KM Rosso, and A Bice. 2004. "Adatom Fe(III) on the hematite surface: Observation of a key reactive surface species." Geochemical Transactions 5(2):33-40. 
  • Gibbs GV, DF Cox, and KM 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 108:7643-7645. 
  • Mitchell SC, BR Bickmore, CJ Tadanier, and KM Rosso. 2004. "An Improved MUSIC Model for Gibbsite Surfaces." Geochimica et Cosmochimica Acta 68(11):A123, (Supplement S). 
  • Rosso KM, DMA Smith, and M Dupuis. 2004. "Aspects of aqueous iron and manganese (II/III) self-exchange electron transfer reactions." Journal of Physical Chemistry A 108(24):5242-5248. 
  • Rosso KM, DMA Smith, Z Wang, CC Ainsworth, and JK Fredrickson. 2004. "Self-Exchange Electron Transfer Kinetics and Reduction Potentials for Anthraquinone Disulfonate." Journal of Physical Chemistry A 108(16):3292-3303. 
  • Rustad JR, KM Rosso, and AR 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(16):7607-7615. 
  • Stack AG, KM Rosso, DMA Smith, and CM 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(2):442-450. 


  • Rosso KM, and U Becker. 2003. "Proximity Effects on Semiconducting Mineral Surfaces II: Distance Dependence of Indirect Interactions." Geochimica et Cosmochimica Acta 67(5):941-953. 
  • Rosso KM, JM Zachara, JK Fredrickson, YA Gorby, and SC Smith. 2003. "Nonlocal Bacterial Electron Transfer to Hematite Surfaces." Geochimica et Cosmochimica Acta 67(5):1081-1087. 
  • Becker U, KM Rosso, R Weaver, M Warren, and MF Hochella Jr.. 2003. "Metal Island Growth and Dynamics on Molybdenite Surfaces." Geochimica et Cosmochimica Acta 67(5):923-934. 
  • Becker U, and KM Rosso. 2003. "Advances in Oxide and Sulfide Mineral Surface Chemistry." Geochimica et Cosmochimica Acta 67(5):797. 
  • Bickmore BR, KM Rosso, KL Nagy, R Cygan, and CJ Tadanier. 2003. "Ab Initio Determination of Edge Surface Structures for Dioctahedral 2 : 1 Phyllosilicates: Implications for Acid-Base Reactivity ." Clays and Clay Minerals 51(4):359-371. 
  • Eggleston CM, AG Stack, KM Rosso, S Higgins, A Bice, S Boese, RD Pribyl, and JJ Nichols. 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(5):985-1000. 
  • Elsetinow AR, DR Strongin, MJ Borda, MA Schoonen, and KM Rosso. 2003. "Characterization of the Structure and the Surface Reactivity of a Marcasite Thin Film." Geochimica et Cosmochimica Acta 67(5):807-812. 
  • Gibbs GV, KM Rosso, DF Cox, and MB Boisen, Jr.. 2003. "A physical basis for Pauling's definition of bond strength ." Physics and Chemistry of Minerals 30(5):317-320. 
  • Neal AL, KM Rosso, G Geesey, YA Gorby, and B Little. 2003. "Surface Structure Effects on Direct Reduction of Iron Oxides by Shewanella Oneidensis." Geochimica et Cosmochimica Acta 67(23):4489-4503. 
  • Ross N, GV Gibbs, and KM Rosso. 2003. "Potential Docking Sites and Positions of Hydrogen in High-Pressure Silicates." American Mineralogist 88:1452-1459. 
  • Rosso KM, DMA Smith, and M Dupuis. 2003. "An Ab Initio Model of Electron Transport in Hematite (a-Fe2O3) Basal Planes." Journal of Chemical Physics 118(14):6455-6466. 
  • Rosso KM, and ES Ilton. 2003. "Charge transport in micas: The kinetics of FeII/III electron transfer in the octahedral sheet." Journal of Chemical Physics 119(17):9207-9218. 
  • Rustad JR, AR Felmy, KM Rosso, and EJ Bylaska. 2003. "Ab initio investigation of the structures of NaOH hydrates and their Na+ and OH- coordination polyhedra." American Mineralogist 88(2-3):436-449. 


  • Rosso KM, and JJ Morgan. 2002. "Outer-Sphere Electron Transfer Kinetics of Metal Ion Oxidation by Molecular Oxygen." Geochimica et Cosmochimica Acta 66(24):4223-4233. 
  • Rosso KM, JR Rustad, and GV Gibbs. 2002. "Trivalent Ion Hydrolysis Reactions II: Analysis of Electron Density Distributions in Metal-Oxygen Bonds." Journal of Physical Chemistry A 106(35):8133-8138. 
  • Downs RT, GV Gibbs, MB Boisen, Jr., and KM Rosso. 2002. "A Comparison of Procrystal and Ab Initio Model Representations of the Electron-density Distributions of Minerals." Physics and Chemistry of Minerals 29(5):369-385. 
  • Lower SK, MF Hochella, J Banfield, and KM Rosso. 2002. "Nanogeoscience: From the Movement of Electrons to Lithosphere Plates." Eos 83(6):1. 


  • Rosso KM, and JR Rustad. 2001. "The Structures and Energies of AlOOH and FeOOH Polymorphs from Plane Wave Pseudopotential Calculations." American Mineralogist 86:312-317. 
  • Rosso KM, JR Rustad, and EJ Bylaska. 2001. "The Cs/K Exchange in Muscovite Interlayers: An Ab Initio Treatment." Clays and Clay Minerals 49(6):500-513. 
  • Rosso KM. 2001. "The Structure and Reactivity of Semiconducting Mineral Surfaces: Convergence of Molecular Modeling and Experiment." Chapter 7 in Molecular Modeling Theory and Applications in the Geosciences, Reviews in Mineralogy & Geochemistry , vol. 42, ed. Randy T. Cygan and James D. Kubicki, pp. 199-271.  Mineralogical Society of America, Washington, DC. 
  • Becker U, KM Rosso, and MF 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(16):2641-2649. 
  • Becker U, and KM Rosso. 2001. "Step Edges on Galena (100): Probing the Basis for Defect Driven Surface Reactivity at the Atomic Scale." American Mineralogist 86:862-870. 
  • Gibbs GV, MB Boisen, Jr, LL Beverly, and KM Rosso. 2001. "A computational quantum chemical study of the bonded interactions in earth materials and structurally and chemically related molecules." Chapter 10 in Molecular Modeling Theory: Applications in Geosciences. Reviews in Mineralogy and Geochemistry, vol. 42, ed. Randall T. Cygan and James D. Kubicki, pp. 345-382.  Mineralogical Society of America, Washington DC. 
  • Zachara JM, NS Foster, JE Amonette, EJ Bylaska, AR Felmy, PL Gassman, SM Heald, RK Kukkadapu, C Liu, MJ Mason, KM Rosso, CK Russell, JR Rustad, SC Smith, Z Wang, and TW Wietsma. 2001. Annual Report 2000 Environmental Dynamics and Simulation. PNNL-13456, Pacific Northwest National Laboratory, Richland, WA. 


  • Rosso KM, and JR 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(29):6718-6725. 
  • Rosso KM, U Becker, and MF Hochella Jr.. 2000. "Surface Defects and Self-Diffusion on Pyrite {100}: an Ultra-High Vacuum Scanning Tunneling Microscopy and Theoretical Modeling Study." American Mineralogist 85:1428-1436. 
  • Gibbs GV, KM Rosso, DM Teter, MB Boisen, Jr., and MST 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(45):10534-10542. 
  • Zachara JM, NS Foster, JE Amonette, EJ Bylaska, AR Felmy, PL Gassman, SM Heald, RK Kukkadapu, C Liu, MJ Mason, KM Rosso, CK Russell, JR Rustad, SC Smith, Z Wang, and TW Wietsma. 2000. Annual Report 1999 Environmental Dynamics & Simulation . PNNL-13206, Pacific Northwest National Laboratory, Richland, WA. 


  • Rosso KM, and MF Hochella. 1999. "A UHV STM/STS and ab initio investigation of covellite {001} surfaces." Surface Science 423(2-3):364-374. 
  • Rosso KM, GV Gibbs, and MB Boisen, Jr. 1999. "SiO bonded interactions in coesite: A comparison of crystalline, molecular and experimental electron density distributions." Physics and Chemistry of Minerals 26(3):264-272. 
  • Rosso KM, U Becker, and MF Hochella. 1999. "Atomically resolved electronic structure of pyrite {100} surfaces: An experimental and theoretical investigation with implication for reactivity." American Mineralogist 84(10):1535-1548. 
  • Rosso KM, U Becker, and MF Hochella. 1999. "The interaction of pyrite {100} surfaces with O2 and H2O: Fundamental oxidation mechanisms." American Mineralogist 84(10):1549-1561. 
  • Gibbs GV, KM Rosso, DM Teter, MB Boisen, Jr., and MST 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 486:13-25. 
  • Rustad JR, DA Dixon, KM Rosso, and AR 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(13):3234-3235. 
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