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Staff information

Roger

Roger Rousseau

Physical Sciences
Computational Sci, Team Lead
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352

Biography

2007- present: Senior Staff Scientist, Pacific Northwest National Laboratory, Richland, Washington

2003-2007: Associate Professor (non-tenure track), Condensed Matter Physics, International School for Advanced Studies (ISAS/SISSA), Trieste, Italy

2001-2003: Research Associate: Lehrstühl fur Theoretische Chemie, Ruhr Universität Bochum

1998-2001: Junior Research Officer, Steacie Institute for Molecular Science, National Research Council of Canada, Ottawa, Canada

Research Interests

  • Research interests are focused on the application of quantum mechanical methods in simulations of the properties and reactivity of molecules, solids, and surfaces of relevance to catalysis for energy applications. Currently, Dr. Rousseau is working on the application and development of ab initio molecular dynamics methods to the study of heterogeneous and homogeneous catalysis reaction mechanisms. This includes participation in the Center on Molecular Electrocatalysis, an Energy Frontier Research Center, and PNNL's Institute for Integrated Catalysis.

Education and Credentials

  • H. B. Sc., Chemistry, University of Windsor, Windsor, Canada, 1991.
  • MS, Inorganic Chemistry, The University of Michigan, Ann Arbor, Michigan, 1994
  • PhD, Inorganic Chemistry, The University of Michigan, Ann Arbor, Michigan, 1995
  • Postdoctoral Fellow, MPI Stuttgart, Germany 1996-1998

Awards and Recognitions

PNNL Publications

2018

  • Lee M., B.P. McGrail, R.J. Rousseau, and V. Glezakou. 2018. "Molecular level investigation of CH4 and CO2 adsorption in hydrated Ca-Montmorillonite." Journal of Physical Chemistry C 122, no. 2:1125-1134. PNNL-SA-125044. doi:10.1021/acs.jpcc.7b05364
  • Novotny Z., M. Nguyen, F.P. Netzer, V. Glezakou, R.J. Rousseau, and Z. Dohnalek. 2018. "Formation of Supported Graphene Oxide: Evidence for Enolate Species." Journal of American Chemical Society 140, no. 15:5102-5109. PNNL-SA-127157. doi:10.1021/jacs.7b12791

2017

  • Cantu Cantu D., D. Malhotra, P.K. Koech, D.J. Heldebrant, F. Zheng, C.J. Freeman, and R.J. Rousseau, et al. 2017. "Integrated Solvent Design for CO2 Capture and Viscosity Tuning." Energy Procedia 114. PNNL-SA-121494. doi:10.1016/j.egypro.2017.03.1215
  • Cantu Cantu D., Y. Wang, Y. Yoon, V.A. Glezakou, R.J. Rousseau, and R.S. Weber. 2017. "Heterogeneous Catalysis in Complex, Condensed Reaction Media." Catalysis Today 289. PNNL-SA-118180. doi:10.1016/j.cattod.2016.08.025
  • Heldebrant D.J., P.K. Koech, R.J. Rousseau, V. Glezakou, D. Cantu Cantu, D. Malhotra, and F. Zheng, et al. 2017. "Are Water-Lean Solvent Systems Viable for Post-Combustion CO2 Capture?." Energy Procedia 114. PNNL-SA-121489. doi:10.1016/j.egypro.2017.03.1218
  • Heldebrant D.J., P.K. Koech, V. Glezakou, R.J. Rousseau, D. Malhotra, and D. Cantu Cantu. 2017. "Water-Lean Solvents for Post-Combustion CO2 Capture: Fundamentals, Uncertainties, Opportunities and Outlook." Chemical Reviews 117, no. 14:9594-9624. PNNL-SA-122499. doi:10.1021/acs.chemrev.6b00768
  • Malhotra D., J.P. Page, M.E. Bowden, A.J. Karkamkar, D.J. Heldebrant, V. Glezakou, and R.J. Rousseau, et al. 2017. "Phase-Change Aminopyridines as Carbon Dioxide Capture Solvents." Industrial and Engineering Chemistry Research 56, no. 26:7534-7540. PNNL-SA-124645. doi:10.1021/acs.iecr.7b00874
  • Malhotra D., P.K. Koech, D.J. Heldebrant, D. Cantu Cantu, F. Zheng, V. Glezakou, and R.J. Rousseau. 2017. "Reinventing design principles for developing low-viscosity carbon dioxide-binding organic liquids for flue gas clean up." ChemSusChem 10, no. 3:636-642. PNNL-SA-121959. doi:10.1002/cssc.201601622
  • Nguyen M., R. Mu, D. Cantu Cantu, I.V. Lyubinetsky, V. Glezakou, Z. Dohnalek, and R.J. Rousseau. 2017. "Dynamics, stability, and adsorption states of water on oxidized RuO2(110)." Journal of Physical Chemistry 121, no. 34:18505-18/515. PNNL-SA-126877. doi:10.1021/acs.jpcc.7b03280
  • Wang Z., Y. Wang, R. Mu, Y. Yoon, A.P. Dahal, G.K. Schenter, and V. Glezakou, et al. 2017. "Probing Equilibrium of Molecular and Deprotonated Water on TiO2(110)." Proceedings of the National Academy of Sciences of the United States of America 114, no. 8:1801-1805. PNNL-SA-119143. doi:10.1073/pnas.1613756114

2016

  • Alexopoulos K., M. Lee, Y. Liu, Y. Zhi, Y. Liu, M. Reyniers, and G.B. Marin, et al. 2016. "Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy and Adsorption Free Energy of Ethanol in H-ZSM-5." Journal of Physical Chemistry C 120, no. 13:7172-7182. PNNL-SA-116157. doi:10.1021/acs.jpcc.6b00923
  • Asthagiri A., D.A. Dixon, Z. Dohnalek, B.D. Kay, J.A. Rodriquez, R.J. Rousseau, and D. Stacchiola, et al. 2016. "Catalytic Chemistry on Oxide Nanostructures." In Oxide Materials at the Two-Dimensional Limit. Springer Series in Materials Science, edited by FP Netzer and A Fortunelli. 251-280. Cham:Springer International. PNNL-SA-110501.
  • Cantu Cantu D., D. Malhotra, P.K. Koech, D.J. Heldebrant, F. Zheng, C.J. Freeman, and R.J. Rousseau, et al. 2016. "Structure-Property Reduced Order Model for Viscosity Prediction in Single-Component CO2- Binding Organic Liquids." Green Chemistry 18, no. 22:10.1039/C6GC02203K. PNNL-SA-119405. doi:10.1039/c6gc02203k
  • Cantu Cantu D., J. Lee, M. Lee, D.J. Heldebrant, P.K. Koech, C.J. Freeman, and R.J. Rousseau, et al. 2016. "Dynamic Acid/Base Equilibrium in Single Component Switchable Ionic Liquids and Consequences on Viscosity." Journal of Physical Chemistry Letters 7, no. 9:1646-1652. PNNL-SA-114453. doi:10.1021/acs.jpclett.6b00395
  • Heldebrant D.J., P.K. Koech, R.J. Rousseau, and V.A. Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 Separations, Quarterly Progress Report, Budget Period 1, Q3, 2014. PNNL-24285. Richland, WA: Pacific Northwest National Laboratory.
  • Heldebrant D.J., P.K. Koech, R.J. Rousseau, and V.A. Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 Separations, Quarterly Progress Report, Budget Period 2, Q5, 2015. PNNL-24860. Richland, WA: Pacific Northwest National Laboratory.
  • Heldebrant D.J., P.K. Koech, R.J. Rousseau, and V.A. Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 Separations. PNNL-24032. Richland, WA: Pacific Northwest National Laboratory.
  • Heldebrant D.J., R.J. Rousseau, and V.A. Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 Separations Quarterly Progress Report, Budget Period 1, Q4, 2015. PNNL-24530. Richland, WA: Pacific Northwest National Laboratory.
  • Henderson M.A., R. Mu, A.P. Dahal, I. Lyubinetsky, Z. Dohnalek, V.A. Glezakou, and R.J. Rousseau. 2016. "Light Makes a Surface Banana-bond Split: Photodesorption of Molecular Hydrogen from RuO2(110)." Journal of the American Chemical Society 138, no. 28:8714-8717. PNNL-SA-117971. doi:10.1021/jacs.6b05083
  • Lebarbier V.M., R.A. Dagle, L. Kovarik, A. Genc, Y. Wang, M.E. Bowden, and H. Wan, et al. 2016. "Steam Reforming of Hydrocarbons from Biomass-Derived Syngas over MgAl2O4-Supported Transition Metals and Bimetallic IrNi Catalysts." Applied Catalysis. B, Environmental 184. PNNL-24262. doi:10.1016/j.apcatb.2015.11.022
  • Lee M., W. Um, G. Wang, A.A. Kruger, W.W. Lukens, R.J. Rousseau, and V.A. Glezakou. 2016. "Impeding 99Tc(IV) mobility in novel waste forms." Nature Communications 7. PNNL-SA-114552. doi:10.1038/ncomms12067

2015

  • Koech P.K., D. Malhotra, D.J. Heldebrant, D. Cantu Cantu, V.A. Glezakou, and R.J. Rousseau. 2015. "Synthesis and characterization of low viscosity carbon dioxide binding organic liquids for flue gas clean up." In Energy & Fuels Preprints Presented at the 249th ACS National Meeting & Exposition, March 22-26, 2015, Denver, Colorado, 60, 628-630. Washington, District Of Columbia:American Chemical Society. PNNL-SA-106437.
  • Lee M., B.P. McGrail, R.J. Rousseau, and V.A. Glezakou. 2015. "Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations." Scientific Reports 5. PNNL-SA-105852. doi:10.1038/srep14857
  • Mu R., D. Cantu Cantu, V.A. Glezakou, I. Lyubinetsky, R.J. Rousseau, and Z. Dohnalek. 2015. "Deprotonated Water Dimers: The Building Blocks of Segmented Water Chains on Rutile RuO2(110)." Journal of Physical Chemistry C 119, no. 41:23552-23558. PNNL-SA-111243. doi:10.1021/acs.jpcc.5b07158
  • Wang Y., D. Mei, V.A. Glezakou, J. Li, and R.J. Rousseau. 2015. Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles. PNNL-SA-106120. doi:10.1038/ncomms7511
  • Yoon Y., Y. Du, J.C. Garcia, Z. Zhu, Z. Wang, N.G. Petrik, and G.A. Kimmel, et al. 2015. "Anticorrelation between Surface and Subsurface Point Defects and the Impact on the Redox Chemistry of TiO2(110)." ChemPhysChem 16, no. 2:313-321. PNNL-SA-105906. doi:10.1002/cphc.201402599
  • Yoon Y., Y. Wang, R.J. Rousseau, and V.A. Glezakou. 2015. "Impact of nonadiabatic charge transfer on the rate of redox chemistry of carbon oxides on rutile TiO2 (110) surface." ACS Catalysis 5, no. 3:1764-1771. PNNL-SA-106896. doi:10.1021/cs501873m

2014

  • Fang Z., Z. Li, M.S. Kelley, B.D. Kay, S. Li, J.M. Hennigan, and R.J. Rousseau, et al. 2014. "Oxidation, Reduction, and Condensation of Alcohols over (MO3)3 (M=Mo, W) Nanoclusters." Journal of Physical Chemistry C 118, no. 39:22620-22634. PNNL-SA-103803. doi:10.1021/jp5072132
  • Heldebrant D.J., V.A. Glezakou, P.K. Koech, P.M. Mathias, D. Cantu Cantu, R.J. Rousseau, and D. Malhotra, et al. 2014. "Evaluating transformational solvent systems for post-combustion CO2 separations." Energy Procedia 63. PNNL-SA-115535. doi:10.1016/j.egypro.2015.12.336
  • Li Z., Z. Fang, M.S. Kelley, B.D. Kay, R.J. Rousseau, Z. Dohnalek, and D.A. Dixon. 2014. "Ethanol Conversion on Cyclic (MO3)3 (M = Mo, W) Clusters." Journal of Physical Chemistry C 118, no. 9:4869-4877. PNNL-SA-98029. doi:10.1021/jp500255f
  • Mei D., V.A. Glezakou, V.M. Lebarbier, L. Kovarik, H. Wan, K.O. Albrecht, and M.A. Gerber, et al. 2014. "Highly Active and Stable MgAl2O4 Supported Rh and Ir Catalysts for Methane Steam Reforming: A Combined Experimental and Theoretical Study." Journal of Catalysis 316. PNNL-SA-99099. doi:10.1016/j.jcat.2014.04.021
  • Mu R., D. Cantu Cantu, X. Lin, V.A. Glezakou, Z. Wang, I. Lyubinetsky, and R.J. Rousseau, et al. 2014. "Dimerization Induced Deprotonation of Water on RuO2(110)." The Journal of Physical Chemistry Letters 5, no. 19:3445-3450. PNNL-SA-103828. doi:10.1021/jz501810g
  • Rousseau R.J., D.A. Dixon, B.D. Kay, and Z. Dohnalek. 2014. "Dehydration, Dehydrogenation, and Condensation of Alcohols on Supported Oxide Catalysts Based on Cyclic (WO3)3 and (MoO3)3 Clusters." Chemical Society Reviews 43, no. 22:7664-7680. PNNL-SA-99875. doi:10.1039/c3cs60445d
  • Yoon Y., R.J. Rousseau, R.S. Weber, D. Mei, and J.A. Lercher. 2014. "First-principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase." Journal of the American Chemical Society 136, no. 29:10287-10298. PNNL-SA-96595. doi:10.1021/ja501592y

2013

  • Acharya D.P., Y. Yoon, Z. Li, Z. Zhang, X. Lin, R. Mu, and L. Chen, et al. 2013. "Site-Specific Imaging of Elemental Steps in Dehydration of Diols on TiO2(110)." ACS Nano 7, no. 11:10414-10423. PNNL-SA-98207. doi:10.1021/nn404934q
  • Albrecht K.O., V.A. Glezakou, R.J. Rousseau, M.H. Engelhard, T. Varga, R.J. Colby, and J.E. Jaffe, et al. 2013. Rh-Based Mixed Alcohol Synthesis Catalysts: Characterization and Computational Report. PNNL-22697. Richland, WA: Pacific Northwest National Laboratory.
  • Mei D., V.M. Lebarbier, R.J. Rousseau, V.A. Glezakou, K.O. Albrecht, L. Kovarik, and M.D. Flake, et al. 2013. "Comparative Investigation of Benzene Steam Reforming over Spinel Supported Rh and Ir Catalysts." ACS Catalysis 3, no. 6:1133-1143. PNNL-SA-93222. doi:10.1021/cs4000427
  • Shi H., O.Y. Gutierrez, G.L. Haller, D. Mei, R.J. Rousseau, and J.A. Lercher. 2013. "Structure sensitivity of hydrogenolytic cleavage of endocyclic and exocyclic C-C bonds in methylcyclohexane over supported iridium particles." Journal of Catalysis 297. PNNL-SA-90985. doi:10.1016/j.jcat.2012.09.018
  • Wang Y., D. Mei, J. Li, and R.J. Rousseau. 2013. "DFT+U Study on the Localized Electronic States and Their Potential Role During H2O Dissociation and CO Oxidation Processes on CeO2(111) Surface." Journal of Physical Chemistry C 117, no. 44:23082-23089. PNNL-SA-98341. doi:10.1021/jp409953u
  • Wang Y., Y. Yoon, V.A. Glezakou, J. Li, and R.J. Rousseau. 2013. "The Role of Reducible Oxide-Metal Cluster Charge Transfer in Catalytic Processes: New Insights on The Catalytic Mechanism of CO Oxidation on Au/TiO2 from Ab Initio Molecular Dynamics." Journal of the American Chemical Society 135, no. 29:10673-10683. PNNL-SA-93957. doi:10.1021/ja402063v

2012

  • Glezakou V.A., J.E. Jaffe, R.J. Rousseau, D. Mei, S.M. Kathmann, K.O. Albrecht, and M.J. Gray, et al. 2012. "The Role of Ir in Ternary Rh-Based Catalysts for Syngas Conversion to C2+ Oxygenates." Topics in Catalysis 55, no. 7-10:595-600. PNNL-SA-85103. doi:10.1007/s11244-012-9836-9
  • Kimmel G.A., M.D. Baer, N.G. Petrik, J. VandeVondele, R.J. Rousseau, and C.J. Mundy. 2012. "Polarization- and Azimuth-Resolved Infrared Spectroscopy of Water on TiO2(110): Anisotropy and the Hydrogen-Bonding Network." The Journal of Physical Chemistry Letters 3, no. 6:778-784. PNNL-SA-85286. doi:10.1021/jz3001079
  • Li S., Z. Li, Z. Zhang, B.D. Kay, R.J. Rousseau, and Z. Dohnalek. 2012. "Preparation, Characterization, and Catalytic Properties of Tungsten Trioxide Cyclic Trimers on FeO(111)/Pt(111)." Journal of Physical Chemistry C 116, no. 1:908-916. PNNL-SA-82959. doi:10.1021/jp2093324
  • Li Z., B. Smid, Y. Kim, V. Matolin, B.D. Kay, R.J. Rousseau, and Z. Dohnalek. 2012. "Alcohol Dehydration on Monooxo W=O and Dioxo O=W=O Species." Journal of Physical Chemistry Letters 3, no. 16:2168-2172. PNNL-SA-88790. doi:10.1021/jz300885v
  • Lin X., Y. Yoon, N.G. Petrik, Z. Li, Z. Wang, V.A. Glezakou, and B.D. Kay, et al. 2012. "Structure and Dynamics of CO2 on Rutile TiO2(110)-1x1." Journal of Physical Chemistry C 116, no. 50:26322-26334. PNNL-SA-89052. doi:10.1021/jp308061j
  • Zhang Z., Y. Yoon, X. Lin, D.P. Acharya, B.D. Kay, R.J. Rousseau, and Z. Dohnalek. 2012. "OH Group Dynamics of 1, 3-propanediol on TiO2(110)." Journal of Physical Chemistry Letters 3, no. 22:3257-3263. PNNL-SA-90595. doi:10.1021/jz301412m
  • Zhao Y., R.J. Rousseau, J. Li, and D. Mei. 2012. "Theoretical study of syngas hydrogenation to methanol on the polar Zn-terminated ZnO(0001) surface." Journal of Physical Chemistry C 116, no. 30:15952-15961. PNNL-SA-84332. doi:10.1021/jp211055s

2011

  • Campbell C.T., A.K. Datye, G.A. Henkelman, R.F. Lobo, W.F. Schneider, L.D. Spicer, and W.T. Tysoe, et al. 2011. EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop. PNNL-20426. Richland, WA: Pacific Northwest National Laboratory.
  • Deskins N.A., R.J. Rousseau, and M. Dupuis. 2011. "The Distribution of Ti3+ Surface Sites in Reduced TiO2." Journal of Physical Chemistry C 115, no. 15:7562-7572. PNNL-SA-77079.
  • Govind N., K.A. Lopata, R.J. Rousseau, A. Andersen, and K. Kowalski. 2011. "Visible Light Absorption of N-Doped TiO2 Rutile Using (LR/RT)-TDDFT and Active Space EOMCCSD Calculations." The Journal of Physical Chemistry Letters 2, no. 21:2696-2701. PNNL-SA-82229. doi:10.1021/jz201118r
  • Kwak J., D. Mei, C.H. Peden, R.J. Rousseau, and J. Szanyi. 2011. "(100) facets of ?-Al2O3: the active surfaces for alcohol dehydration reactions." Catalysis Letters 141, no. 5:649-655. PNNL-SA-69598. doi:10.1007/s10562-010-0496-8
  • Kwak J., R.J. Rousseau, D. Mei, C.H. Peden, and J. Szanyi. 2011. "The Origin of Regioselectivity in 2-butanol Dehydration on Solid Acid Catalysts." ChemCatChem 3, no. 10:1557-1561. PNNL-SA-79781.
  • Lebarbier V.M., D. Mei, D. Kim, A. Andersen, J.L. Male, J.E. Holladay, and R.J. Rousseau, et al. 2011. "Effects of La2O3 on the mixed higher alcohols synthesis from syngas over Co catalysts: A combined theoretical and experimental study." Journal of Physical Chemistry C 115, no. 35:17440-17451. PNNL-SA-79514. doi:10.1021/jp204003q
  • Li Z., Z. Zhang, Y. Kim, R.S. Smith, F. Netzer, B.D. Kay, and R.J. Rousseau, et al. 2011. "Growth of Ordered Ultrathin Tungsten Oxide Films on Pt(111)." Journal of Physical Chemistry C 115, no. 13:5773-5783. PNNL-SA-76284. doi:10.1021/jp1108976

2010

  • Deskins N.A., R.J. Rousseau, and M. Dupuis. 2010. "Defining the Role of Excess Electrons in the Surface Chemistry of TiO2." Journal of Physical Chemistry C 114, no. 13:5891-5897. PNNL-SA-67300. doi:10.1021/jp101155t
  • Devanathan R., A. Venkatnathan, R.J. Rousseau, M. Dupuis, T. Frigato, W. Gu, and V.H. Helms. 2010. "Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane." Journal of Physical Chemistry B 114, no. 43:13681-13690. PNNL-SA-71730. doi:10.1021/jp103398b
  • Dohnalek Z., I. Lyubinetsky, and R.J. Rousseau. 2010. "Thermally-Driven Processes on Rutile TiO2(110)-(1x1): A Direct View at the Atomic Scale." Progress in Surface Science 85, no. 5-8:161-205. PNNL-SA-71199. doi:10.1016/j.progsurf.2010.03.001
  • Glezakou V.A., R.J. Rousseau, L.X. Dang, and B.P. McGrail. 2010. "'Structure, Dynamics and Vibrational Spectrum of Supercritical CO2/H2O Mixtures from Ab Initio Molecular Dynamics as a Function of Water Cluster Formation." Physical Chemistry Chemical Physics. PCCP 12, no. 31:8759-8771. PNNL-SA-68735. doi:10.1039/B923306G
  • Govind N., R.J. Rousseau, A. Andersen, and K. Kowalski. 2010. "Visible-Light Photoresponse of Nitrogen-Doped TiO2: Excited State Studies using Time-Dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods." In Materials Research Society Symposium Proceedings, Symposium Y: Computational Approaches to Materials for Energy, 1263, Paper No. 1263-Y04-06. Warrendale, Pennsylvania:Materials Research Society. PNNL-SA-71824. doi:10.1557/PROC-1263-Y04-06
  • Mei D., R.J. Rousseau, S.M. Kathmann, V.A. Glezakou, M.H. Engelhard, W. Jiang, and C.M. Wang, et al. 2010. "Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study." Journal of Catalysis 271, no. 2:325-342. PNNL-SA-68644.

2009

  • Deskins N.A., R.J. Rousseau, and M. Dupuis. 2009. "Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)." Journal of Physical Chemistry C 113, no. 33:14583-14586. PNNL-SA-65867.
  • Kim Y.K., Z. Dohnalek, B.D. Kay, and R.J. Rousseau. 2009. "Competitive Oxidation and Reduction of Aliphatic Alcohols over (WO3)3 Clusters." Journal of Physical Chemistry C 113, no. 22:9721-9730. PNNL-SA-63868.
  • Rousseau R.J., G.K. Schenter, J.L. Fulton, J.C. Linehan, M.H. Engelhard, and T. Autrey. 2009. "Defining Active Catalyst Structure and Reaction Pathways from ab Initio Molecular Dynamics and Operando XAFS: Dehydrogenation of Dimethylaminoborane by Rhodium Clusters." Journal of the American Chemical Society 131, no. 30:10516-10524. PNNL-SA-64880.
  • Zhang Z., R.J. Rousseau, J. Gong, B.D. Kay, and Z. Dohnalek. 2009. "Imaging Hindered Rotations of Alkoxy Species on TiO2(110)." Journal of the American Chemical Society 131, no. 49:17926-17932. PNNL-SA-68160.

2008

  • Kim Y., R.J. Rousseau, B.D. Kay, J.M. White, and Z. Dohnalek. 2008. "Catalytic Dehydration of 2-Propanol on (WO3)3 Clusters on TiO2(110)." Journal of the American Chemical Society 130, no. 15:5059-5061. PNNL-SA-58711. doi:10.1021/ja800730g
  • Mundy C.J., R.J. Rousseau, A. Curioni, S.M. Kathmann, and G.K. Schenter. 2008. "A molecular approach to understanding complex systems: computational statistical mechanics using state-of-the-art algorithms on terascale computational platforms." In SciDAC 2008: Journal of Physics: Conference Series, 125, 012014. Bristol:IOP Publishing Ltd. PNNL-SA-61173. doi:10.1088/1742-6596/125/1/012014
  • Zhang Z., R.J. Rousseau, J. Gong, S. Li, B.D. Kay, Q. Ge, and Z. Dohnalek. 2008. "Vacancy Assisted Diffusion of Alkoxy Species on Rutile TiO2(110)." Physical Review Letters 101, no. 15:156103. PNNL-SA-59664. doi:10.1103/PhysRevLett.101.156103

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