Kevin Rosso

Lab Fellow, Chemist; CUSSP Director

Physical Sciences

Biography

Kevin Rosso is a Laboratory Fellow and the associate director of the Physical Sciences Division for Geochemistry. He received his BS degree in geological sciences from Cal Poly at Pomona, California, in 1992, and his MS and PhD degrees in geochemistry from Virginia Tech in 1994 and 1998. His career to date has been at PNNL where, after starting as an entry-level research scientist in 1998, he was promoted to its highest rank by 2010 and now leads a research group of approximately 35 PhD students, postdoctoral fellows, and staff scientists. Dr. Rosso has published over 340 papers and book chapters, a body of work with an H-index of 63 and over 16,000 citations. He is a regularly invited speaker, with over 100 distinguished lectures delivered at university colloquia, workshops, and conferences internationally.

Dr. Rosso is best known for his pioneering research on electron transfer reactions between aqueous ions, mineral surfaces, and bacterial enzymes. Beginning with topics such as metal sulfide oxidation, bacterial reduction of metal oxides, contaminant interactions with clay minerals, and mechanisms of crystal growth and dissolution, his research expanded into geologic carbon sequestration, stress corrosion cracking in alloys, performance optimization of lithium battery materials, and the design of semiconductor materials for solar photocatalysis. Dr. Rosso is well recognized as being at the center of the field of molecular geochemistry, a field he helped create with the inception of advanced tools such as scanning probe microscopy, quantum mechanical molecular simulations, and massively parallel supercomputers.

Dr. Rosso won the Mineralogical Society of America Award in 2004, the Mineralogical Society’s Hallimond Lectureship in 2016, and the European Association of Geochemistry’s Stumm Medal in 2020. He is a Life Fellow of the Mineralogical Society of America, The Geochemical Society, and The European Association of Geochemistry. He holds honorary professorship appointments at the University of Manchester, U.K., the University of New South Wales, Australia, the University of Grenoble, France, and was recently a visiting Distinguished Scholar at Durham University, U.K. Dr. Rosso was an associate editor for American Mineralogist from 2004 to 2006, for Geochimica et Cosmochimica Acta from 2008 to 2011, and currently serves on the editorial board of ACS Earth and Space Chemistry.

He leads the U.S. Department of Energy’s major fundamental geochemistry program at PNNL. Dr. Rosso is the founding director of the Center for Understanding Subsurface Signals and Permeability (CUSSP), a multi-institutional DOE Energy Earthshot Research Center that launched in 2023.

Research Interest

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

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

Science Innovation Award (Stumm Medal), European Association of Geochemistry, 2020
Geochemistry Fellow, 2020
Member, Washington State Academy of Sciences, 2019
Visiting Distinguished Scholar, Durham University, 2019–2020
Life Fellow, Mineralogical Society of America
Hallimond Lecturer, Mineralogical Society of Great Britain and Ireland, 2016
SERENADE Invited Professor, ISTerre, University of Grenoble, 2015
Eminent Visiting Scholar, University of New South Wales, 2014
Laboratory Fellow, Pacific Northwest National Laboratory, 2010
Outstanding Recent Alumnus Award, College of Science, Virginia Tech, 2009
Outstanding Research Award, U.S. DOE Basic Energy Sciences, Geosciences, 2009
The Laboratory Director’s Award, Pacific Northwest National Laboratory, 2004
The Mineralogical Society of America Award, 2004

Publications

2023

Graham T.R., M. Pouvreau, R.M. Gorniak, H. Wang, E.T. Nienhuis-Marcial, Q. Miller, and J. Liu, et al. 2023. "Disordered interfaces of alkaline aluminate salt hydrates provide glimpses of Al3+ coordination changes." Journal of Colloid and Interface Science 637. PNNL-SA-179769. doi:10.1016/j.jcis.2023.01.003
Kerisit S.N., P. Simonnin, M. Sassi, and K.M. Rosso. 2023. "Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface." Journal of Physical Chemistry C 127, no. 15:7389–7401. PNNL-SA-179398. doi:10.1021/acs.jpcc.2c07563
Lahiri N., D. Song, X. Zhang, X. Huang, K.A. Stoerzinger, O.Q. Carvalho, and P.P. Adiga, et al. 2023. "Interplay between Facets and Defects during the Dissociative and Molecular Adsorption of Water on Metal Oxide Surfaces." Journal of the American Chemical Society 145, no. 5:2930-2940. PNNL-SA-178848. doi:10.1021/jacs.2c11291
Li Z., Y. Lyu, Z. Ran, Y. Wang, Y. Zhang, N. Lu, and M. Wang, et al. 2023. "Enhanced magnetization in CoFe2O4 through hydrogen doping." Advanced Functional Materials 33. PNNL-SA-181734. doi:10.1002/adfm.202212298
Reynolds J.G., E.T. Nienhuis-Marcial, S.T. Mergelsberg, C.I. Pearce, and K.M. Rosso. 2023. "The Apparent Reversal of the Law of Mass Action in Concentrated Multicomponent Aqueous Solutions." Journal of Molecular Liquids 377. PNNL-SA-177623. doi:10.1016/j.molliq.2023.121470
Simonnin P., D.K. Schreiber, B.P. Uberuaga, and K.M. Rosso. 2023. "Atomic Diffusion, Segregation, and Grain Boundary Migration in Nickel-Based Alloys from Molecular Dynamics Simulations." Materials Today Communications 35. PNNL-SA-176822. doi:10.1016/j.mtcomm.2023.105768

2022

Ahart C., K.M. Rosso, and J. Blumberger. 2022. "Electron and hole mobilities in bulk hematite from spin-constrained density functional theory." Journal of the American Chemical Society 144, no. 10:4623-4632. PNNL-SA-170645. doi:10.1021/jacs.1c13507
Ahart C., K.M. Rosso, and J. Blumberger. 2022. "Implementation and validation of constrained density functional theory forces in the CP2K package." Journal of Chemical Theory and Computation 18, no. 7:4438–4446. PNNL-SA-173919. doi:10.1021/acs.jctc.2c00284
Bagus P.S., C.J. Nelin, C.R. Brundle, B.V. Crist, E.S. Ilton, N. Lahiri, and K.M. Rosso. 2022. "Main and Satellite Features in the Ni 2p XPS of NiO." Inorganic Chemistry 61, no. 45:18077–18094. PNNL-SA-179292. doi:10.1021/acs.inorgchem.2c02549
Bagus P.S., C.J. Nelin, C.R. Brundle, B.V. Crist, N. Lahiri, and K.M. Rosso. 2022. "Origin of the complex main and satellite features in Fe 2p XPS of Fe2O3." Physical Chemistry Chemical Physics 24, no. 7:4562-4575. PNNL-SA-171047. doi:10.1039/D1CP04886D
Boamah M.D., X. Huang, A.G. Joly, Z. Wang, and K.M. Rosso. 2022. "Photocatalyzed Electron Exchange between Organic Chromophores and Hematite Nanoparticles and the Role of Solid-State Charge Transport." Environmental Science Nano 9, no. 11:4119-4135. PNNL-SA-174094. doi:10.1039/d2en00567k
Chen P., Y. Zhou, Q. Xie, T. Chen, H. Liu, S. Xue, and X. Zou, et al. 2022. "Phosphate adsorption kinetics and equilibria on natural iron and manganese oxide composites." Journal of Environmental Management. PNNL-SA-178457. doi:10.1016/j.jenvman.2022.116222
Chen P., D. Song, X. Zhang, Q. Xie, Y. Zhou, H. Liu, and L. Xu, et al. 2022. "Understanding competitive phosphate and silicate adsorption on goethite by connecting batch experiments with density functional theory calculations." Environmental Science & Technology 56, no. 2:823-834. PNNL-SA-169369. doi:10.1021/acs.est.1c03629
Graham T.R., J. Chun, G.K. Schenter, X. Zhang, S.B. Clark, C.I. Pearce, and K.M. Rosso. 2022. "27Al NMR diffusometry of Al13 Keggin nanoclusters." Magnetic Resonance in Chemistry 60, no. 2:226-238. PNNL-SA-160471. doi:10.1002/mrc.5218
Graham T.R., J.Z. Hu, N.R. Jaegers, X. Zhang, C.I. Pearce, and K.M. Rosso. 2022. "An amorphous sodium aluminate hydrate phase mediates aluminum coordination changes in highly alkaline sodium hydroxide solutions." Inorganic Chemistry Frontiers 9, no. 24:6344-6357. PNNL-SA-169590. doi:10.1039/D2QI01642G
Graham T.R., E.T. Nienhuis-Marcial, J.G. Reynolds, J. Marcial, J.S. Loring, K.M. Rosso, and C.I. Pearce. 2022. "Sodium Site Occupancy and Phosphate Speciation in Natrophosphate are Invariant to Changes to NaF and Na3PO4 Concentration." Inorganic Chemistry Frontiers 9, no. 19:4864-4875. PNNL-SA-172524. doi:10.1039/d2qi00868h
Ho T.A., K.M. Rosso, and L.J. Criscenti. 2022. "Atomistic Mismatch Defines Energy-Structure Relationships during Oriented Attachment of Nanoparticles." The Journal of Physical Chemistry Letters 13, no. 40:9339-9347. PNNL-SA-171875. doi:10.1021/acs.jpclett.2c02511
Jones B.M., A. Alexandrov, X. Zhang, K.M. Rosso, J.A. Laverne, and T.M. Orlando. 2022. "Electron-Stimulated Formation and Release of Molecular Hydrogen and Oxygen from Boehmite Nanoplatelet Films." Journal of Physical Chemistry C 126, no. 5:2542–2547. PNNL-SA-168432. doi:10.1021/acs.jpcc.1c09673
Krzysko A., T.R. Graham, M. Dembowski, C.L. Beck, X. Zhang, K.M. Rosso, and S.B. Clark, et al. 2022. "Isotopic substitution reveals the importance of aluminate cluster diffusion dynamics in gibbsite (Al(OH)3) crystallization from alkaline aqueous solution." ACS Earth and Space Chemistry 6, no. 4:999-1010. PNNL-SA-156920. doi:10.1021/acsearthspacechem.1c00385
Liu L., J. Chun, X. Zhang, M. Sassi, A.G. Stack, C.I. Pearce, and S.B. Clark, et al. 2022. "Radiolysis and radiation-driven dynamics of boehmite dissolution observed by in situ liquid-phase TEM." Environmental Science & Technology 56, no. 8:5029–5036. PNNL-SA-169258. doi:10.1021/acs.est.1c08415
Liu J., A. Sheng, X. Li, Y. Arai, Y. Ding, M. Nie, and M. Yan, et al. 2022. "Understanding the importance of labile Fe(III) during Fe(II)-Catalyzed Transformation of Metastable Iron Oxyhydroxides." Environmental Science & Technology 56. PNNL-SA-178846. doi:10.1021/acs.est.1c08044
Nienhuis-Marcial E.T., M. Pouvreau, T.R. Graham, M.P. Prange, K. Page, J.S. Loring, and A.G. Stack, et al. 2022. "Structure and reactivity of sodium aluminate complexes in alkaline solutions." Journal of Molecular Liquids 367, no. Part A:Art. No. 120379. PNNL-SA-175319. doi:10.1016/j.molliq.2022.120379
Qomi M., Q. Miller, S. Zare, H.T. Schaef, J. Kaszuba, and K.M. Rosso. 2022. "Molecular-Scale Mechanisms of CO2 Mineralization in Nanoscale Interfacial Water Films." Nature Reviews Chemistry 6, no. 9:598-613. PNNL-SA-169144. doi:10.1038/s41570-022-00418-1
Ramothe V.E., L. Charlet, B. Gilbert, P. Simonnin, M. Sassi, and K.M. Rosso. 2022. "Ab initio modeling of H2S dissociative chemisorption on Ag(100)." Physical Chemistry Chemical Physics 24, no. 31:18751-18763. PNNL-SA-167931. doi:10.1039/d1cp05612c
Reynolds J.G., J.E. Amonette, and K.M. Rosso. 2022. "Ideal Barium and Lanthanum Thermodynamics on Montmorillonite in the Presence of Ammonium." ACS Earth and Space Chemistry 6, no. 2:268-271. PNNL-SA-168438. doi:10.1021/acsearthspacechem.1c00408
Sassi M., and K.M. Rosso. 2022. "Ab Initio Evaluation of Solid-State Transformation Pathways from Ferrihydrite to Goethite." ACS Earth and Space Chemistry 6, no. 3:800-809. PNNL-SA-169622. doi:10.1021/acsearthspacechem.2c00026
Smith W.T., M. Pouvreau, K.M. Rosso, and A.E. Clark. 2022. "pH dependent reactivity of boehmite surfaces from first principles molecular dynamics." Physical Chemistry Chemical Physics 24, no. 23:14177-14186. PNNL-SA-170082. doi:10.1039/D2CP00534D
Uberuaga B.P., P. Simonnin, K.M. Rosso, D.K. Schreiber, and M. Asta. 2022. "The effect of Cr alloying on defect migration at Ni grain boundaries." Journal of Materials Science 57, no. 23:10499–10516. PNNL-SA-166134. doi:10.1007/s10853-021-06590-x
Wang Y., S. Xue, Q. Lin, D. Song, Y. He, L. Liu, and J. Zhou, et al. 2022. "Particle-based hematite crystallization is invariant to initial particle morphology." Proceedings of the National Academy of Sciences of the United States of America 119, no. 11:Art. No. e2112679119. PNNL-SA-170142. doi:10.1073/pnas.2112679119

2021

Adhikari N.M., A. Tuladhar, Z. Wang, J.J. De Yoreo, and K.M. Rosso. 2021. "No Hydrogen Bonding between Water and Hydrophilic Single Crystal MgO Surfaces?" Journal of Physical Chemistry C 125, no. 47:26132-26138. PNNL-SA-166805. doi:10.1021/acs.jpcc.1c06486
Bagus P.S., C.J. Nelin, C.R. Brundle, B.V. Crist, N. Lahiri, and K.M. Rosso. 2021. "Combined Multiplet Theory and Experiment for the Fe 2p and 3p XPS of FeO and Fe2O3." The Journal of Chemical Physics 154, no. 9:094709. PNNL-SA-160461. doi:10.1063/5.0039765
Bagus P.S., C.J. Nelin, C.R. Brundle, B.V. Crist, N. Lahiri, and K.M. Rosso. 2021. "Comments on The Theory of Complex XPS Spectra: Extracting Chemical Information From the Fe 3p XPS of Fe Oxides." Comments on Inorganic Chemistry. PNNL-SA-164593. doi:10.1080/02603594.2021.1938007
Briley E., P.I. Huestis, X. Zhang, K.M. Rosso, and J.A. Laverne. 2021. "Radiolysis of Thermally Dehydrated Gibbsite." Materials Chemistry and Physics 271. PNNL-SA-158915. doi:10.1016/j.matchemphys.2021.124885
Dembowski M., J.S. Loring, M.E. Bowden, J.G. Reynolds, T.R. Graham, K.M. Rosso, and C.I. Pearce. 2021. "The controlling role of atmosphere in dawsonite versus gibbsite precipitation from tetrahedral aluminate species." Dalton Transactions 50, no. 38:13438-13446. PNNL-SA-163459. doi:10.1039/D1DT02081A
Feng R., X. Zhang, V. Murugesan, A.M. Hollas, Y. Chen, Y. Shao, and E.D. Walter, et al. 2021. "Reversible Ketone Hydrogenation and Dehydrogenation for Aqueous Organic Redox Flow Batteries." Science 372, no. 6544:836–840. PNNL-SA-154606. doi:10.1126/science.abd9795
Graham T.R., M. Dembowski, H. Wang, S.T. Mergelsberg, E.T. Nienhuis-Marcial, J.G. Reynolds, and C.H. Delegard, et al. 2021. "Hydroxide promotes ion pairing in the NaNO2-NaOH-H2O system." Physical Chemistry Chemical Physics 23, no. 1:112-122. PNNL-SA-156222. doi:10.1039/D0CP04799F
Huang J., A. Jones, D. Waite, Y. Chen, X. Huang, K.M. Rosso, and A. Kappler, et al. 2021. "Fe(II) Redox Chemistry in the Environment." Chemical Reviews 121, no. 13:8161-8233. PNNL-SA-163017. doi:10.1021/acs.chemrev.0c01286
Loring J.S., O. Qafoku, C.J. Thompson, A.S. Mcneill, M. Vasiliu, D.A. Dixon, and Q. Miller, et al. 2021. "Synergistic Coupling of CO₂ and H₂O during Expansion of Clays in Supercritical CO₂-CH₄ Fluid Mixtures." Environmental Science & Technology 55, no. 16:11192-11203. PNNL-SA-143713. doi:10.1021/acs.est.1c00275
Mergelsberg S.T., M. Dembowski, M.E. Bowden, T.R. Graham, M.P. Prange, H. Wang, and X. Zhang, et al. 2021. "Cluster defects in gibbsite nanoplates grown at acidic to neutral pH." Nanoscale 13, no. 41:17373-17385. PNNL-SA-160531. doi:10.1039/D1NR01615F
Prange M.P., T.R. Graham, R.M. Gorniak, M. Pouvreau, M. Dembowski, H. Wang, and L.L. Daemen, et al. 2021. "Theory-guided inelastic neutron scattering of crystalline alkaline aluminate salts bearing principal motifs of solution-state species." Inorganic Chemistry 60, no. 21:16223–16232. PNNL-SA-161381. doi:10.1021/acs.inorgchem.1c02006
Riechers S.L., N.G. Petrik, J.S. Loring, M.E. Bowden, J.B. Cliff, M.K. Murphy, and C.I. Pearce, et al. 2021. "Direct Visualization of Radiation-Induced Transformations at Alkali Halide-Air Interfaces." Communications Chemistry 4, no. 1:Article No. 49. PNNL-SA-155542. doi:10.1038/s42004-021-00486-2
Riechers S.L., N.G. Petrik, J.S. Loring, M.K. Murphy, C.I. Pearce, G.A. Kimmel, and K.M. Rosso. 2021. "Integrated Atomic Force Microscopy and X-ray Irradiation for In-situ Characterization of Radiation-Induced Processes." Review of Scientific Instruments 92, no. 11:Article 113701. PNNL-SA-161333. doi:10.1063/5.0054646
Rosso K.M., and P. Zarzycki. 2021. "The Steady March Toward Biomimetic Nanoelectronics." ACS Nano 15, no. 5:7844-7847. PNNL-SA-162395. doi:10.1021/acsnano.1c01923
Sassi M., A.M. Chaka, and K.M. Rosso. 2021. "Ab Initio Thermodynamics Reveals the Nanocomposite Structure of Ferrihydrite." Communications Chemistry 4, no. 1:134. PNNL-SA-164602. doi:10.1038/s42004-021-00562-7
Simonnin P., D.K. Schreiber, and K.M. Rosso. 2021. "Predicting the temperature dependence of self-diffusion behavior in Ni-Cr alloys via molecular dynamics." Materials Today Communications 26. PNNL-SA-155682. doi:10.1016/j.mtcomm.2020.101982
Wang Y., D. Song, Y. Zhou, C. Cheng, Y. Zhang, C.I. Pearce, and Z. Wang, et al. 2021. "Molecular Examination of Ion-Pair Competition in Alkaline Aluminate Solutions Using In Situ Liquid SIMS." Analytical Chemistry 93, no. 2:1068-1075. PNNL-SA-156223. doi:10.1021/acs.analchem.0c04070
Zhang X., A.S. Lea, A.M. Chaka, J.S. Loring, S.T. Mergelsberg, E. Nakouzi, and O. Qafoku, et al. 2021. "In Situ Imaging of Amorphous Intermediates During Brucite Carbonation in Supercritical CO2." Nature Materials 21, no. 3:345-351. PNNL-SA-156266. doi:10.1038/s41563-021-01154-5
Zhang H., X. Zhang, T.R. Graham, C.I. Pearce, H. Hlushko, J.A. Laverne, and L. Liu, et al. 2021. "Crystallization and Phase Transformations of Aluminum (Oxy)hydroxide Polymorphs in Caustic Aqueous Solution." Inorganic Chemistry 60, no. 13:9820-9832. PNNL-SA-162038. doi:10.1021/acs.inorgchem.1c01111
Zhu G., M.L. Sushko, J.S. Loring, B.A. Legg, M. Song, J.A. Soltis, and X. Huang, et al. 2021. "Self-similar Mesocrystals Form Via Interface-Driven Nucleation and Assembly." Nature 590, no. 7846:416-422. PNNL-SA-157135. doi:10.1038/s41586-021-03300-0
Zong M., D. Song, X. Zhang, X. Huang, X. Lu, and K.M. Rosso. 2021. "Facet-Dependent Photodegradation of Methylene Blue by Hematite Nanoplates in Visible Light." Environmental Science & Technology 55, no. 1:677-688. PNNL-SA-156265. doi:10.1021/acs.est.0c05592

2020

Bagus P.S., Nelin C.J., Brundle C.R., Lahiri N., Ilton E.S., Rosso K.M. (2020) Analysis of the Fe 2p XPS for hematite: Consequences of covalent bonding and orbital splittings on multiplet splittings. Journal of Chemical Physics, 152, 014704.
Dembowski M., Snyder M.M., Delegard C.H., Reynolds J.G., Graham T.R., Wang H.W., Leavy I.L., Baum S.R., Qafoku O., Fountain M.S., Rosso K.M., Clark S.B, Pearce C.I. (2020) Ion-ion interactions enhance aluminum solubility in alkaline suspensions of nano-gibbsite with sodium nitrite/nitrate. Physical Chemistry Chemical Physics, 22, 4368-4378.
Sheng A.X., Liu J., Li X.X., Qafoku O., Collins R.N. Jones A.M., Pearce C.I., Wang C., Ni J.R., Lu A.H., Rosso K.M., (2020) Labile Fe(III) from sorbed Fe(II) oxidation is the key intermediate in Fe(II)-catalyzed ferrihydrite transformation. Geochimica et Cosmochimica Acta, 272, 105-120.
Sassi M., Wang Z.M., Walter E.D., Zhang X., Zhang H.L., Li X.H.S., Tuladhar A., Bowden M.E., Wang H.F., Clark S.B., Rosso K.M. (2020) Surface hydration and hydroxyl configurations of gibbsite and boehmite nanoplates. Journal of Physical Chemistry C, 124, 5275-5285.
Jia H.P., Li X.L., Song J.H., Zhang X., Luo L.L., He Y., Li B.S., Cai Y., Hu S.Y. Xiao X.C., Wang C.M., Rosso K.M., Yi R., Patel R., Zhang J.G. (2020) Hierarchical porous silicon structure with extraordinary mechanical strength as high performance lithium ion battery anodes. Nature Communications, 11, 1474.
Miller Q.R.S., Kaszuba J.P., Kerisit S.N., Schaef H.T., Bowden M.E., McGrail M.P., Rosso K.M. (2020) Emerging investigator series: Ion diffusivities in nanoconfined interfacial water films contribute to mineral carbonation thresholds. Environmental Science Nano, 7, 1068-1081.
Prange M.P., Pope D.J., Rosso K.M. (2020) Electronic and vibrational contributions to the bulk stabilities of trivalent 3d transition metal oxyhydroxides from electronic structure calculations. Journal of Physical Chemistry C, 124, 7500-7510.
Wang S.Y., Zhang X., Graham T.R., Zhang H.L., Pearce C.I., Wang Z.M., Clark S.B., Jiang W., Rosso K.M. (2020) Two-step route to size and shape controlled gibbsite nanoplates and the crystal growth mechanism. CrysEngComm, 22, 2555-2565.
Walter E.D., Schwarz K.C., Kumar S.A., Chen Y., Sassi M., Wang Z.M., Rosso K.M. (2020) Evolution of radicals from the photolysis of high ionic strength alkaline nitrite solutions. Journal of Physical Chemistry A, 124, 3019-3025.
Simonnin P., Sassi M., Gilbert B., Charlet L., Rosso K.M. (2020) Phase transition and liquid-like superionic conduction in Ag2S. Journal of Physical Chemistry C, 124, 10150-10158.
Dembowski M., Prange M.P., Pouvreau M., Graham T.R., Bowden M.E., N’Diaye A.T., Schenter G.K., Clark S.B., Clark A.E., Rosso K.M., Pearce C.I. (2020) Inference of principal species in caustic aluminate solutions through solid-state spectroscopic characterization. Dalton Transactions, 49, 5869-5880.
Graham T.R., Gorniak R., Dembowski M., Zhang X., Clark S.B., Pearce C.I., Clark A.E., Rosso K.M. (2020) Solid-state recrystallization pathways of sodium aluminate hydroxy hydrates. Inorganic Chemistry, 59, 6857-6865.
Cui W.W., Zhang X., Pearce C.I., Engelhard M.H., Zhang H.L., Wang Y.N., Heald S.M., Zheng S.L., Zhang Y., Clark S.B., Wang Z.M., Rosso K.M. (2020) Effect of Cr(III) adsorption on the dissolution of boehmite nanoparticles in caustic solution. Environmental Science and Technology, 54, 6375-6384.
Ahart C.S., Blumberger J., Rosso K.M. (2020) Polaronic structure of excess electrons and holes for a series of bulk iron oxides. Physical Chemistry Chemical Physics, 22, 10699-10709.
Graham T.R., Dembowski M., Hu J.Z., Jaegers N.R., Zhang X., Clark S.B., Pearce C.I., Rosso K.M. (2020) Intermediate species in the crystallization of sodium aluminate hydroxy hydrates. Journal of Physical Chemistry C, 124, 12337-12345.
Sheng A.X., Li X.X., Arai Y.J., Ding Y.F., Rosso K.M., Liu J. (2020) Citrate controls Fe(II)-catalyzed transformation of ferrihydrite by complexation of the labile Fe(III) intermediate. Environmental Science and Technology, 54, 7309-7319.
Zhu Y.F., Zhang X., Koh K., Kovarik L., Fulton J.L., Rosso K.M., Gutierrez O.Y. (2020) Inverse iron oxide / metal catalysts from galvanic replacement. Nature Communications, 11, DOI:10.1038/s41467-020-16830-4.
Weston J.S., Chun J., Schenter G.K., Weigandt K., Zong M., Zhang X., Rosso K.M., Anovitz L.M. (2020) Connecting particle interactions to agglomerate morphology and rheology of boehmite nanocrystal suspensions. Journal of Colloid and Interface Science. 572, 328-339.
Huang X.P., Zhao Q., Young R.P., Zhang X., Walter E.D., Chen Y., Nakouzi E., Taylor S.D., Loring J.S., Wang Z.M., Hofmockel K.S., Rosso K.M. (2020) Photo-production of reactive oxygen species and degradation of dissolved organic matter by hematite nanoplates functionalized by adsorbed oxalate. Environmental Science Nano, 7, 2278-2292.
Krzysko A.J., Nakouzi E., Zhang X., Graham T.R., Rosso K.M., Schenter G.K., Ilavsky J., Kuzmenko I., Frith M.G., Ivory C.F., Clark S.B., Weston J.S., Weigandt K.M., De Yoreo J.J., Chun J., Anovitz L.M. (2020) Correlating inter-particle forces and particle shape to shear-induced aggregation/fragmentation and rheology for dilute anisotropic particle suspensions: A complementary study via capillary rheometry and in-situ small and ultra-small angle X-ray scattering. Journal of Colloid and Interface Science, 576, 47-58.
Pope D.J., Clark A.E., Rosso K.M., Prange M.P. (2020) Rethinking the magnetic properties of lepidocrocite: A density functional theory and cluster expansion study. Journal of Applied Physics, 128, 103906.
Qafoku O., Kovarik L., Bowden M.E., Nakouzi E., Sheng A.X., Liu J., Pearce C.I., Rosso K.M. (2020) Nanoscale observation of Fe(II)-induced ferrihydrite transformation. Environmental Science Nano, 7, 2953-2967.
Sassi M., Walter E.D., Qafoku O., Rosso K.M., Wang Z.M. (2020) Radiation-induced interfacial hydroxyl transformation on boehmite and gibbsite basal surfaces. Journal of Physical Chemistry C, 124, 22185-22191.
Wang Z.M., Walter E.D., Sassi M., Zhang X., Zhang H.L., Li X.H.S., Chen Y., Cui W.W., Tuladhar A., Chase Z., Winkelman A.D., Wang H.F., Pearce C.I., Clark S.B., Rosso K.M. (2020) The role of surface hydroxyls on the radiolysis of gibbsite and boehmite nanoplatelets. Journal of Hazardous Materials, 398, 122853.
Dembowski M., Graham T.R., Reynolds J.G., Clark S.B., Rosso K.M., Pearce C.I. (2020) Influence of soluble oligomeric aluminum on precipitation in the Al-KOH-H₂O system. Physical Chemistry Chemical Physics, 22, 24677-24685.
Bagus P.S., Nelin C.J., Brundle C.R., Crist B.V., Lahiri N., Rosso K.M. (2020) Covalency in Fe₂O₃ and FeO: Consequences for XPS satellite intensity. Journal of Chemical Physics, 153, 194702.
Bylaska E.J., Song D., Rosso K.M. (2020) Electron transfer calculations between edge sharing octahedra in hematite, goethite, and annite. Geochimica et Cosmochimica Acta, 291, 79-91.
Pouvreau M., Martinez-Baez E., Dembowski M., Pearce C.I., Schenter G.K., Rosso K.M., Clark A.E. (2020) Mechanisms of Al³⁺ dimerization in alkaline solutions. Inorganic Chemistry, 59, 18181-18189.
Zong M.R., Song D., Zhang X., Huang X.P., Lu X.C., Rosso K.M. (2021) Facet-dependent photodegradation of methylene blue by hematite nanoplates in visible light. Environmental Science and Technology, 55, 677-688.
Graham T.R., Dembowski M., Wang H.W., Mergelsberg S.T., Nienhuis E.T., Reynolds J.G., Delegard C.H., Wei Y.H., Snyder M., Leavy I.I., Rosso K.M., Pearce C.I. (2021) Hydroxyide promotes ion pairing in the NaNO₂-NaOH-H₂O system. Physical Chemistry Chemical Physics, 23, 10.1039/d0cp04799f.

2019

Sassi M. and Rosso K.M. (2019) Roles of hydration and magnetism on the structure of ferrihydrite from first principles. ACS Earth and Space Chemistry, 3, 70-78.
Zarzycki P. and Rosso K.M. (2019) Energetics and the role of defects in Fe(II)-catalyzed goethite recrystallization from molecular simulations. ACS Earth and Space Chemistry, 3, 262-272.
Taylor S.D., Liu J., Zhang X., Arey B.W., Kovarik L., Schreiber D.K., Perea D.E., Rosso K.M. (2019) Visualizing the iron atom exchange front in the Fe(II)-catalyzed recrystallization of goethite by atom probe tomography. Proceedings of the National Academy of Sciences, 116, 2866-2874.
Okumura M., Kerisit S.N., Bourg I.C., Lammers L.N., Ikeda T., Sassi M., Rosso K.M., Machida M. (2019) Radiocesium interaction with clay minerals: Theory and simulation advances post-Fukushima. Journal of Environmental Radioactivity, 189, 135-145.
Zarzycki P., Colla C.A., Gilbert G., Rosso K.M. (2019) Lateral water structure connects metal oxide nanoparticle faces. Journal of Materials Research, 34, 456-464.
Peng H., Pearce C.I., N’Diaye A.T., Zhu Z.L., Ni J.R., Rosso K.M., Liu J. (2019) Redistribution of electron equivalents between magnetite and aqueous Fe²⁺ induced by a model quinone compound AQDS. Environmental Science and Technology, 53, 1863-1873.
Hochella M.F., Mogk D.W., Ranville J., Irving C.A., Luther G.W., Marr L.C., McGrail B.P., Murayama M., Qafoku N.P., Rosso K.M., Sahai N., Schroeder P.A., Vikesland P., Westerhoff P., Yang Y. (2019) Natural, incidental, and engineered nanomaterials and their impacts on the Earth system. Science, 363, 8299.
McBriarty M.E., Stubbs J.E., Eng P.J., Rosso K.M. (2019) Reductive dissolution mechanisms at the hematite-electrolyte interface probed by in situ X-ray scattering. Journal of Physical Chemistry C, 123, 8077-8085.
Miller Q.R.S., Dixon D.A., Burton S.D., Walter E.D., Hoyt D.W., McNeill A.S., Moon J.D., Thanthiriwatte K.S., Ilton E.S., Qafoku O., Thompson C.J., Schaef H.T., Rosso K.M., Loring J.S. (2019) Surface-catalyzed oxygen exchange during mineral carbonation in nanoscale water films. Journal of Physical Chemistry C, 123, 12871-12885.
Sassi M., Kaspar T., Rosso K.M., Spurgeon S.R. (2019) Effect of structure and composition on the electronic excitation induced amorphization of La₂Ti_2-xZr_xO₇ ceramics. Scientific Reports, 9, 8190.
Miller Q.R.S., Kaszuba J.P., Schaef H.T., Bowden M.E., McGrail B.P., Rosso K.M. (2019) Anomalously low activation energy of nanoconfined MgCO₃ precipitation. Chemical Communications, 55, 6835-6837.
Bagus P.S., Sassi M., Rosso K.M. (2019) Cluster embedding of ionic systems: Point charges and extended ions. Journal of Chemical Physics, 151, 044107.
Taylor S.D., Kovarik L., Cliff J.B., Rosso K.M. (2019) Facet-selective adsorption of Fe(II) on hematite visualized by nanoscale secondary ion mass spectrometry. Environmental Science Nano, 6, 2429-2440.
Miller Q.R.S., Schaef H.T., Kaszuba J.P., Gadikota G., McGrail B.P., Rosso K.M. (2019) Quantitative review of olivine carbonation kinetics: Reactivity trends, mechanistic insights, and research frontiers. Environmental Science and Technology Letters, 6, 431-442.
Jones B.M., Aleksandrov A., Zhang X., Rosso K.M., Orlando T.M. (2019) Electron and thermal stimulated synthesis of water on boehmite (g‑AlOOH) nanoplates. Journal of Physical Chemistry C, 123, 18986-18992.
Huang X.P., Chen Y., Walter E., Zong M.R., Wang Y., Zhang X., Qafoku O., Wang Z.M., Rosso K.M. (2019) Facet-specific photocatalytic degradation of organics by heterogeneous Fenton chemistry on hematite nanoparticles. Environmental Science and Technology, 53, 10197-10207.
Sassi M. and Rosso K.M. (2019) Reply to “Comment on ‘Roles of hydration and magnetism on the structure of ferrihydrite from first principles.’” ACS Earth and Space Chemistry, 3, 1581-1583.
Jones B.M., Aleksandrov A., Zhang X., Rosso K.M., Orlando T.M. (2019) Electron and thermal-stimulated synthesis of water on boehmite nanoplates. Journal of Physical Chemistry C, 123, 18986-18992.
Huang X.P., Chen Y., Walter E., Zong M.R., Wang Y., Zhang X., Qafoku O., Wang Z.M., Rosso K.M. (2019) Facet-specific photocatalytic degradation of organics by heterogeneous Fenton chemistry on hematite nanoparticles. Environmental Science and Technology, 53, 10197-10207.
Medasani B.K., Sushko M.L., Rosso K.M., Schreiber D.K., Bruemmer S.M. (2019) Temperature dependence of self-diffusion in Cr2O3 from first principles. Journal of Physical Chemistry C, 123, 22139-22150.
Graham T.R., Hu J.Z., Zhang X., Dembowski M., Jaegers N.R., Wan C., Bowden M.E., Lipton A.S., Felmy A.R., Clark S.B., Rosso K.M., Pearce C.I. (2019) Unraveling gibbsite transformation pathways into LiAl-LDH in concentrated lithium hydroxide. Inorganic Chemistry, 58, 12385-12394.
Cui W.W., Zhang X., Pearce C.I., Chen Y., Zhang S., Liu W., Engelhard M.H., Kovarik L., Zong M.R., Zhang H.L., Walter E.D., Zhu Z.H., Heald S.M., Prange M.P., De Yoreo J.J., Zheng S.L., Zhang Y., Clark S.B., Li P., Wang Z.M., Rosso K.M. (2019) Cr(III) adsorption by cluster formation on boehmite nanoplates in highly alkaline solution. Environmental Science and Technology, 53, 11043-11055.
Zhang X., Cui W.W., Hu J.Z., Wang H.W., Prange M.P., Wan C., Jaegers N.R., Zong M.R., Zhang H.L., Pearce C.I., Li P., Wang Z.W., Clark S.B., Rosso K.M. (2019) Transformation of gibbsite to boehmite in caustic aqueous solution at hydrothermal conditions. Crystal Growth and Design, 19, 5557-5567.
Stoerzinger K.A., Pearce C.I., Droubay T.C., Shutthanandan V., Liu Z., Arenholz E., Rosso K.M. (2019) Structure, magnetism, and the interaction of water with Ti-doped Fe3O4 surface. Langmuir, 35, 13872-13879.
Notini L., Latta D.E., Neumann A., Pearce C.I., Sassi M., N’Diaye A.T., Rosso K.M., Scherer M.M. (2019) A closer look at Fe(II) passivation of goethite. ACS Earth and Space Chemistry, 3, 2717-2715.
Zong M.R., Zhang X., Wang Y.N., Huang X.P., Zhou J.B., Wang Z.M., De Yoreo J.J., Lu X.C., Rosso K.M. (2019) Synthesis of 2D hexagonal hematite nanosheets and the crystal growth mechanism. Inorganic Chemistry, 58, 16727-16735.

2018

Taylor S.D., Liu J., Arey B.W., Schreiber D.K., Perea D.E., Rosso K.M. (2018) Resolving Fe(II) sorption and oxidative growth on hematite (001) using atom probe tomography. Journal of Physical Chemistry C, 122, 3903-3914.
Notini L., Latta D.E., Neumann A., Pearce C.I., Sassi M., N’Diaye A.T., Rosso K.M., Scherer M.M. (2018) The role of defects in Fe(II)-goethite electron transfer. Environmental Science and Technology, 52, 2751-2759.
Qafoku O., Ilton E.S., Bowden M.E., Kovarik L., Zhang X., Kukkadapu R.K., Engelhard M.H., Thompson C.J., Schaef H.T., McGrail B.P., Rosso K.M., Loring J.S., (2018) Synthesis of nanometer-sized fayalite and magnesium-iron(II) mixture olivines. Journal of Colloid and Interface Science, 515, 129-138.
Shen Z.Z., Kerisit S.N., Stack A.G., Rosso K.M. (2018) Free-energy landscape of the dissolution of gibbsite at high pH. Journal of Physical Chemistry Letters, 9, 1809-1814.
Rai D., Kitamura A., Altmaier M., Rosso K.M., Sasaki T., Kobayashi T. (2018) A thermodynamic model for ZrO₂(am) solubility at 25˚C in the Ca²⁺-Na⁺-H⁺-Cl^--OH^--H₂O system: A critical review. Journal of Solution Chemistry, 47, 855-891.
Zarzycki P., Rosso K.M. (2018) Surface charge effects on Fe(II) sorption and oxidation at (110) goethite surfaces. Journal of Physical Chemistry C, 122, 10059-10066.
Zhang X., Cui W.W., Page K.L., Pearce C.I., Bowden M.E., Graham T.R., Shen Z.Z., Li P., Wang Z.M., Kerisit S.N., N’Diaye A.T., Clark S.B., Rosso K.M. (2018) Size and morphology controlled synthesis of boehmite nanoplates and crystal growth mechanisms. Crystal Growth & Design, 18, 3596-3606.
Pearce C.I., Icenhower J.P., Asmussen R.M., Tratnyek P.G., Rosso K.M., Lukens W.W., Qafoku N.P. (2018) Technetium stabilization in low solubility sulfide phases: A review. ACS Earth and Space Chemistry, 2, 532-547.
Shen Z.Z., Chun J.H., Rosso K.M., Mundy C.J. (2018) Surface chemistry affects the efficacy of the hydration force between two ZnO(10-10) surfaces. Journal of Physical Chemistry C, 122, 12259-12266.
Medasani B., Sushko M.L., Rosso K.M., Schreiber D.K., Bruemmer S.M. (2018) First principles investigation of native interstitial diffusion in Cr₂O₃. Journal of Physical Chemistry C, 122, 12984-12993.
Peng H., Pearce C.I., Huang W.F., Zhu Z.L., N’Diaye A.T., Rosso K.M., Liu J. (2018) Reversible Fe(II) uptake/release by magnetite nanoparticles. Environmental Science Nano, 5, 1545-1555.
Klyukin K., Rosso K.M., Alexandrov V. (2018) Iron dissolution from goethite (a-FeOOH) surfaces in water by ab initio enhanced free energy simulations. Journal of Physical Chemistry C, 122, 16086-16091.
Pouvreau M., Dembowski M., Clark S.B., Reynolds J.G., Rosso K.M., Schenter G.K., Pearce C.I., Clark A.E. (2018) Ab initio molecular dynamics reveals spectroscopic siblings and ion pairing as new challenges for elucidating prenucleation aluminum speciation. Journal of Physical Chemistry B, 122, 7394-7402.
Bylaska E.J., Rosso K.M. (2018) Corresponding orbital derived from periodic Bloch states for electron transfer calculations of transition metal oxides. Journal of Chemical Theory and Computation, 14, 4416-4426.
Huang X.P., Hou X.J., Zhang X., Rosso K.M., Zhang L.Z. (2018) Facet-dependent contaminant removal properties of hematite nanocrystals and their environmental implications. Environmental Science Nano, 5, 1790-1806.
Zhang X., He Y., Liu J., Bowden M.E., Kovarik L., Max S.X., Wang C.M., De Yoreo J.J., Rosso K.M. (2018) Accessing crystal-crystal interaction forces with oriented nanocrystal atomic force microscopy probes. Nature Protocols, 13, 2005-2030.
Miller Q.R.S., Ilton E.S., Qafoku O., Dixon D.A., Vasiliu M., Thompson C.J., Schaef H.T., Rosso K.M., Loring J.S. (2018) Water structure controls carbonic acid formation in adsorbed water films. Journal of Physical Chemistry Letters, 9, 4988-4994.
Sushko M.L., Schreiber D.K., Rosso K.M., Bruemmer S.M. (2018) Role of Cr-rich carbide precipitates in the intergranular oxidation of Ni-Cr alloys. Scripta Materialia, 156, 51-54.
Stifler C.A., Wittig N.K., Sassi M., Sun C.Y., Marcus M.A., Birkedal H., Beniash E., Rosso K.M., Gilbert P.U.P.A. (2018) X-ray linear dichroism in apatite. Journal of the American Chemical Society, 140, 11698-11704.
Gittus O.R., von Rudorff G.F., Rosso K.M., Blumberger J. (2018) Acidity constants of the hematite-liquid water interface from ab initio molecular dynamics. Journal of Physical Chemistry Letters, 9, 5574-5582.
Graham T.R., Dembowski M., Martinez-Baez E., Zhang X., Jaegers N.R., Hu J.Z., Gruszkiewicz M.S., Wang H.W., Stack A.G., Bowden M.E., Delegard C.H., Schenter G.K., Clark A.E., Clark S.B., Felmy A.R., Rosso K.M., Pearce C.I. (2018) In situ ²⁷Al NMR spectroscopy of aluminate in sodium hydroxide solutions above and below saturation with respect to gibbsite. Inorganic Chemistry, 57, 11864-11873.
Nakouzi E., Soltis J.A., Legg B.A., Schenter G.K., Zhang X., Graham T.R., Rosso K.M., Anovitz L.M., De Yoreo J.J., Chun J. (2018) Impact of solution chemistry and particle anisotropy on the collective dynamics of oriented aggregation. ACS Nano, 12, 10114-10122.
Graham T.R., Han K.S., Dembowski M., Krzysko A.J., Zhang X., Hu J.Z., Clark S.B., Clark A.E., Schenter G.K., Pearce C.I., Rosso K.M. (2018) 27Al pulsed field gradient diffusion-NMR spectroscopy of solvation dynamics and ion pairing in alkaline aluminate solutions. Journal of Physical Chemistry B, 122, 10907-10912.
Anovitz L.M., Zhang X., Soltis J.A., Nakouzi E., Krzysko A.J., Chun J., Schenter G.K., Graham T.R., Rosso K.M., De Yoreo J.J., Stack A.G., Bleuel M., Gagnon C., Mildner D.F.R., Ilavsky J., Kuzmenko I. (2018) Effects of ionic strength, salt, and pH on aggregation of boehmite nanocrystals: Tumbler small-angle neutron and X-ray scattering and imaging analysis. Langmuir, 34, 15839-15853.

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
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., 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 Minerals64, 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 Journal109, 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 Physics142, 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 (101�4) 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 Acta128. 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 (101�4) 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 Society134, 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 Sources196, 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 C113, 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.