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Fundamental and Computational Sciences Directorate

Staff information


Roger Rousseau

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


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


  • Nguyen MT, Z Wang, KA Rod, MI Childers, CA Fernandez, PK Koech, WD Bennett, RJ Rousseau, and VA Glezakou. 2018. "Atomic origins of the self-healing function in cement-polymer composites." ACS Applied Materials & Interfaces 10(3):3011-3019.  doi:10.1021/acsami.7b13309


  • Cantu Cantu D, D Malhotra, PK Koech, DJ Heldebrant, F Zheng, CJ Freeman, RJ Rousseau, and VA Glezakou. 2017. "Integrated Solvent Design for CO2 Capture and Viscosity Tuning." Energy Procedia 114:726-734.  doi:10.1016/j.egypro.2017.03.1215
  • Cantu Cantu D, Y Wang, Y Yoon, VA Glezakou, RJ Rousseau, and RS Weber. 2017. "Heterogeneous Catalysis in Complex, Condensed Reaction Media." Catalysis Today 289:231-236.  doi:10.1016/j.cattod.2016.08.025
  • Heldebrant DJ, PK Koech, RJ Rousseau, VA Glezakou, D Cantu Cantu, D Malhotra, F Zheng, GA Whyatt, CJ Freeman, and MD Bearden. 2017. "Are Water-Lean Solvent Systems Viable for Post-Combustion CO2 Capture?" Energy Procedia 114:756-763.  doi:10.1016/j.egypro.2017.03.1218
  • Heldebrant DJ, PK Koech, VA Glezakou, RJ Rousseau, D Malhotra, and D Cantu Cantu. 2017. "Water-Lean Solvents for Post-Combustion CO2 Capture: Fundamentals, Uncertainties, Opportunities and Outlook." Chemical Reviews 117(14):9594-9624.  doi:10.1021/acs.chemrev.6b00768
  • Malhotra D, JP Page, ME Bowden, AJ Karkamkar, DJ Heldebrant, VA Glezakou, RJ Rousseau, and PK Koech. 2017. "Phase-Change Aminopyridines as Carbon Dioxide Capture Solvents." Industrial and Engineering Chemistry Research 56(26):7534-7540.  doi:10.1021/acs.iecr.7b00874
  • Malhotra D, PK Koech, DJ Heldebrant, D Cantu Cantu, F Zheng, VA Glezakou, and RJ Rousseau. 2017. "Reinventing design principles for developing low-viscosity carbon dioxide-binding organic liquids for flue gas clean up." ChemSusChem 10(3):636-642.  doi:10.1002/cssc.201601622
  • Nguyen MT, R Mu, D Cantu Cantu, IV Lyubinetsky, VA Glezakou, Z Dohnalek, and RJ Rousseau. 2017. "Dynamics, stability, and adsorption states of water on oxidized RuO2(110)." Journal of Physical Chemistry 121(34):18505-18/515.  doi:10.1021/acs.jpcc.7b03280
  • Wang Z, Y Wang, R Mu, Y Yoon, AP Dahal, GK Schenter, VA Glezakou, RJ Rousseau, IV Lyubinetsky, and Z Dohnalek. 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(8):1801-1805.  doi:10.1073/pnas.1613756114


  • Alexopoulos K, MS Lee, Y Liu, Y Zhi, Y Liu, MF Reyniers, GB Marin, VA Glezakou, RJ Rousseau, and JA Lercher. 2016. "Anharmonicity and Confinement in Zeolites: Structure, Spectroscopy and Adsorption Free Energy of Ethanol in H-ZSM-5." Journal of Physical Chemistry C 120(13):7172-7182.  doi:10.1021/acs.jpcc.6b00923
  • Asthagiri A, DA Dixon, Z Dohnalek, BD Kay, JA Rodriquez, RJ Rousseau, D Stacchiola, and JF Weaver. 2016. "Catalytic Chemistry on Oxide Nanostructures." In Oxide Materials at the Two-Dimensional Limit. Springer Series in Materials Science, vol. 234, ed. FP Netzer and A Fortunelli, pp. 251-280.  Springer International, Cham, Switzerland. 
  • Cantu Cantu D, D Malhotra, PK Koech, DJ Heldebrant, F Zheng, CJ Freeman, RJ Rousseau, and VA Glezakou. 2016. "Structure-Property Reduced Order Model for Viscosity Prediction in Single-Component CO2- Binding Organic Liquids." Green Chemistry 18(22):10.1039/C6GC02203K.  doi:10.1039/c6gc02203k
  • Cantu Cantu D, JT Lee, MS Lee, DJ Heldebrant, PK Koech, CJ Freeman, RJ Rousseau, and VA Glezakou. 2016. "Dynamic Acid/Base Equilibrium in Single Component Switchable Ionic Liquids and Consequences on Viscosity." Journal of Physical Chemistry Letters 7(9):1646-1652.  doi:10.1021/acs.jpclett.6b00395
  • Henderson MA, R Mu, AP Dahal, I Lyubinetsky, Z Dohnalek, VA Glezakou, and RJ Rousseau. 2016. "Light Makes a Surface Banana-bond Split: Photodesorption of Molecular Hydrogen from RuO2(110)." Journal of the American Chemical Society 138(28):8714-8717.  doi:10.1021/jacs.6b05083
  • Lebarbier VM, RA Dagle, L Kovarik, A Genc, Y Wang, ME Bowden, H Wan, MD Flake, VA Glezakou, DL King, and RJ Rousseau. 2016. "Steam Reforming of Hydrocarbons from Biomass-Derived Syngas over MgAl2O4-Supported Transition Metals and Bimetallic IrNi Catalysts." Applied Catalysis. B, Environmental 184:142-152.  doi:10.1016/j.apcatb.2015.11.022
  • Lee MS, W Um, G Wang, AA Kruger, WW Lukens, RJ Rousseau, and VA Glezakou. 2016. "Impeding 99Tc(IV) mobility in novel waste forms." Nature Communications 7:Article No. 12067.  doi:10.1038/ncomms12067


  • Ho MH, RJ Rousseau, JA Roberts, ES Wiedner, M Dupuis, DL DuBois, RM Bullock, and S Raugei. 2015. "Ab Initio-Based Kinetic Modeling for the Design of Molecular Catalysts: the Case of H2 Production Electrocatalysts." ACS Catalysis 5(9):5436-5452.  doi:10.1021/acscatal.5b01152
  • Koech PK, D Malhotra, DJ Heldebrant, D Cantu Cantu, VA Glezakou, and RJ 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, vol. 60, no. 1, pp. 628-630.  American Chemical Society, Washington, DC. 
  • Lee MS, BP McGrail, RJ Rousseau, and VA Glezakou. 2015. "Structure, dynamics and stability of water/scCO2/mineral interfaces from ab initio molecular dynamics simulations." Scientific Reports 5:Article No. 14857.  doi:10.1038/srep14857
  • Mock MT, AW Pierpont, JD Egbert, MJ O'Hagan, S Chen, RM Bullock, WG Dougherty, WS Kassel, and RJ Rousseau. 2015. "Protonation Studies of a Mono-Dinitrogen Complex of Chromium Supported by a 12-Membered Phosphorus Macrocycle Containing Pendant Amines." Inorganic Chemistry 54(10):4827-4839.  doi:10.1021/acs.inorgchem.5b00351
  • Mu R, D Cantu Cantu, VA Glezakou, I Lyubinetsky, RJ 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(41):23552-23558.  doi:10.1021/acs.jpcc.5b07158
  • Raugei S, DL DuBois, RJ Rousseau, S Chen, MH Ho, RM Bullock, and M Dupuis. 2015. "Toward Molecular Catalysts by Computer." Accounts of Chemical Research 48(2):248-255.  doi:10.1021/ar500342g
  • Wang Y, D Mei, VA Glezakou, J Li, and RJ Rousseau. 2015. Dynamic formation of single-atom catalytic active sites on ceria-supported gold nanoparticles, vol. 6, p. Article No. 6511No publisher listed doi:10.1038/ncomms7511
  • Yoon Y, Y Du, JC Garcia, Z Zhu, Z Wang, NG Petrik, GA Kimmel, Z Dohnalek, MA Henderson, RJ Rousseau, NA Deskins, and I Lyubinetsky. 2015. "Anticorrelation between Surface and Subsurface Point Defects and the Impact on the Redox Chemistry of TiO2(110)." Chemphyschem 16(2):313-321.  doi:10.1002/cphc.201402599
  • Yoon Y, Y Wang, RJ Rousseau, and VA Glezakou. 2015. "Impact of nonadiabatic charge transfer on the rate of redox chemistry of carbon oxides on rutile TiO2 (110) surface." ACS Catalysis 5(3):1764-1771.  doi:10.1021/cs501873m


  • Rousseau RJ, DA Dixon, BD 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(22):7664-7680.  doi:10.1039/c3cs60445d
  • Chen S, MH Ho, RM Bullock, DL DuBois, M Dupuis, RJ Rousseau, and S Raugei. 2014. "Computing Free Energy Landscapes: Application to Ni-based Electrocatalysts with Pendant Amines for H2 Production and Oxidation." ACS Catalysis 4(1):229-242.  doi:10.1021/cs401104w
  • Fang Z, Z Li, MS Kelley, BD Kay, S Li, JM Hennigan, RJ Rousseau, Z Dohnalek, and DA Dixon. 2014. "Oxidation, Reduction, and Condensation of Alcohols over (MO3)3 (M=Mo, W) Nanoclusters ." Journal of Physical Chemistry C 118(39):22620-22634.  doi:10.1021/jp5072132
  • Heldebrant DJ, VA Glezakou, PK Koech, PM Mathias, D Cantu Cantu, RJ Rousseau, D Malhotra, M Bhakta, MD Bearden, CJ Freeman, and F Zheng. 2014. "Evaluating transformational solvent systems for post-combustion CO2 separations." Energy Procedia 63:8144-8152.  doi:10.1016/j.egypro.2015.12.336
  • Lercher JA, AM Appel, T Autrey, RM Bullock, DM Camaioni, HM Cho, DA Dixon, Z Dohnalek, F Gao, VA Glezakou, MA Henderson, JZ Hu, E Iglesia, AJ Karkamkar, BD Kay, GA Kimmel, JC Linehan, J Liu, I Lyubinetsky, D Mei, CHF Peden, RJ Rousseau, GK Schenter, WJ Shaw, J Szanyi, H Wang, Y Wang, and RS Weber. 2014. "Multifunctional Catalysts to Synthesize and Utilize Energy Carriers." In Frontiers at the Interface between Homogeneous and Heterogeneous Catalysis, II, pp. 207-219.  U.S. Department of Energy, Office of Science, Washington, DC. 
  • Li Z, Z Fang, MS Kelley, BD Kay, RJ Rousseau, Z Dohnalek, and DA Dixon. 2014. "Ethanol Conversion on Cyclic (MO3)3 (M = Mo, W) Clusters." Journal of Physical Chemistry C 118(9):4869-4877.  doi:10.1021/jp500255f
  • Mei D, VA Glezakou, VMC Lebarbier, L Kovarik, H Wan, KO Albrecht, MA Gerber, RJ Rousseau, and RA Dagle. 2014. "Highly Active and Stable MgAl2O4 Supported Rh and Ir Catalysts for Methane Steam Reforming: A Combined Experimental and Theoretical Study." Journal of Catalysis 316:11-23.  doi:10.1016/j.jcat.2014.04.021
  • Mu R, D Cantu Cantu, X Lin, VA Glezakou, Z Wang, I Lyubinetsky, RJ Rousseau, and Z Dohnalek. 2014. "Dimerization Induced Deprotonation of Water on RuO2(110)." The Journal of Physical Chemistry Letters 5(19):3445-3450.  doi:10.1021/jz501810g
  • Yoon Y, RJ Rousseau, RS Weber, D Mei, and JA Lercher. 2014. "First-principles Study of Phenol Hydrogenation on Pt and Ni Catalysts in Aqueous Phase." Journal of the American Chemical Society 136(29):10287-10298.  doi:10.1021/ja501592y


  • Acharya DP, Y Yoon, Z Li, Z Zhang, X Lin, R Mu, L Chen, BD Kay, RJ Rousseau, and Z Dohnalek. 2013. "Site-Specific Imaging of Elemental Steps in Dehydration of Diols on TiO2(110)." ACS Nano 7(11):10414-10423.  doi:10.1021/nn404934q
  • Albrecht KO, VA Glezakou, RJ Rousseau, MH Engelhard, T Varga, RJ Colby, JE Jaffe, XS Li, D Mei, CF Windisch, Jr, SM Kathmann, TL Lemmon, MJ Gray, TR Hart, BL Thompson, and MA Gerber. 2013. Rh-Based Mixed Alcohol Synthesis Catalysts: Characterization and Computational ReportPNNL-22697, Pacific Northwest National Laboratory, Richland, WA. 
  • Heiden ZM, S Chen, MT Mock, WG Dougherty, WS Kassel, RJ Rousseau, and RM Bullock. 2013. "Protonation of Ferrous Dinitrogen Complexes Containing a Diphosphine Ligand with a Pendant Amine ." Inorganic Chemistry 52(7):4026-4039.  doi:10.1021/ic4000704
  • Ho MH, S Chen, RJ Rousseau, M Dupuis, RM Bullock, and S Raugei. 2013. "Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen Production." Chapter 6 in Application of Molecular Modeling to Challenges in Clean Energy. ACS Symposium Series, vol. 1133, ed. G Fitzgerald and N Govind, pp. 89-111.  American Chemical Society, Washington, DC. 
  • Ho MH, S Raugei, RJ Rousseau, M Dupuis, and RM Bullock. 2013. "Evaluation of the Role of Water in the H2 Bond Formation by Ni(II)-based Electrocatalysts ." Journal of Chemical Theory and Computation 9(8):3505-3514.  doi:10.1021/ct400396s
  • Mei D, VMC Lebarbier, RJ Rousseau, VA Glezakou, KO Albrecht, L Kovarik, MD Flake, and RA Dagle. 2013. "Comparative Investigation of Benzene Steam Reforming over Spinel Supported Rh and Ir Catalysts." ACS Catalysis 3(6):1133-1143.  doi:10.1021/cs4000427
  • Mock MT, S Chen, MJ O'Hagan, RJ Rousseau, WG Dougherty, WS Kassel, and RM Bullock. 2013. "Dinitrogen Reduction by a Chromium(0) Complex Supported by a 16-membered Phosphorus Macrocycle." Journal of the American Chemical Society 135(31):11493-11496.  doi:10.1021/ja405668u
  • Shi H, OY Gutierrez, GL Haller, D Mei, RJ Rousseau, and JA Lercher. 2013. "Structure sensitivity of hydrogenolytic cleavage of endocyclic and exocyclic C-C bonds in methylcyclohexane over supported iridium particles." Journal of Catalysis 297:70-78.  doi:10.1016/j.jcat.2012.09.018
  • Wang Y, D Mei, J Li, and RJ 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(44):23082-23089.  doi:10.1021/jp409953u
  • Wang Y, Y Yoon, VA Glezakou, J Li, and RJ 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(29):10673-10683.  doi:10.1021/ja402063v


  • Glezakou VA, JE Jaffe, RJ Rousseau, D Mei, SM Kathmann, KO Albrecht, MJ Gray, and MA Gerber. 2012. "The Role of Ir in Ternary Rh-Based Catalysts for Syngas Conversion to C2+ Oxygenates." Topics in Catalysis 55(7-10):595-600.  doi:10.1007/s11244-012-9836-9
  • Kimmel GA, MD Baer, NG Petrik, J VandeVondele, RJ Rousseau, and CJ 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(6):778-784.  doi:10.1021/jz3001079
  • Li SC, Z Li, Z Zhang, BD Kay, RJ 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(1):908-916.  doi:10.1021/jp2093324
  • Li Z, B Smid, YK Kim, V Matolin, BD Kay, RJ Rousseau, and Z Dohnalek. 2012. "Alcohol Dehydration on Monooxo W=O and Dioxo O=W=O Species ." Journal of Physical Chemistry Letters 3(16):2168-2172.  doi:10.1021/jz300885v
  • Lin X, Y Yoon, NG Petrik, Z Li, Z Wang, VA Glezakou, BD Kay, I Lyubinetsky, GA Kimmel, RJ Rousseau, and Z Dohnalek. 2012. "Structure and Dynamics of CO2 on Rutile TiO2(110)-1x1." Journal of Physical Chemistry C 116(50):26322-26334.  doi:10.1021/jp308061j
  • Raugei S, S Chen, MH Ho, B Ginovska-Pangovska, RJ Rousseau, M Dupuis, DL DuBois, and RM Bullock. 2012. "The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes." Chemistry - A European Journal 18(21):6493-6506.  doi:10.1002/chem.201103346
  • Zhang Z, Y Yoon, X Lin, DP Acharya, BD Kay, RJ Rousseau, and Z Dohnalek. 2012. "OH Group Dynamics of 1, 3-propanediol on TiO2(110)." Journal of Physical Chemistry Letters 3(22):3257-3263.  doi:10.1021/jz301412m
  • Zhao YF, RJ 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(30):15952-15961.  doi:10.1021/jp211055s


  • Campbell CT, AK Datye, GA Henkelman, RF Lobo, WF Schneider, LD Spicer, WT Tysoe, JM Vohs, DR Baer, DW Hoyt, S Thevuthasan, KT Mueller, CM Wang, NM Washton, I Lyubinetsky, RG Teller, A Andersen, N Govind, K Kowalski, BC Kabius, H Wang, AA Campbell, WA Shelton, EJ Bylaska, CHF Peden, Y Wang, DL King, MA Henderson, RJ Rousseau, J Szanyi, Z Dohnalek, D Mei, BC Garrett, D Ray, JH Futrell, J Laskin, DL DuBois, LR Kuprat, and C Plata. 2011. EMSL and Institute for Integrated Catalysis (IIC) Catalysis WorkshopPNNL-20426, Pacific Northwest National Laboratory, Richland, WA. 
  • Chen S, RJ Rousseau, S Raugei, M Dupuis, DL DuBois, and RM Bullock. 2011. "Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations." Organometallics 30(22):6108-6118.  doi:10.1021/om200645x
  • Deskins NA, RJ Rousseau, and M Dupuis. 2011. "The Distribution of Ti3+ Surface Sites in Reduced TiO2." Journal of Physical Chemistry C 115(15):7562-7572. 
  • Govind N, KA Lopata, RJ 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(21):2696-2701.  doi:10.1021/jz201118r
  • Kwak JH, RJ Rousseau, D Mei, CHF Peden, and J Szanyi. 2011. "The Origin of Regioselectivity in 2-butanol Dehydration on Solid Acid Catalysts." ChemCatChem 3(10):1557-1561. 
  • Kwak JH, D Mei, CHF Peden, RJ Rousseau, and J Szanyi. 2011. "(100) facets of ?-Al2O3: the active surfaces for alcohol dehydration reactions." Catalysis Letters 141(5):649-655.  doi:10.1007/s10562-010-0496-8
  • Lebarbier VMC, D Mei, DH Kim, A Andersen, JL Male, JE Holladay, RJ Rousseau, and Y Wang. 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(35):17440-17451.  doi:10.1021/jp204003q
  • Li Z, Z Zhang, YK Kim, RS Smith, F Netzer, BD Kay, RJ Rousseau, and Z Dohnalek. 2011. "Growth of Ordered Ultrathin Tungsten Oxide Films on Pt(111)." Journal of Physical Chemistry C 115(13):5773-5783.  doi:10.1021/jp1108976
  • Mock MT, S Chen, RJ Rousseau, MJ O'Hagan, WG Dougherty, WS Kassel, DL DuBois, and RM Bullock. 2011. "A Rare Terminal Dinitrogen Complex of Chromium." Chemical Communications 47(44):12212-12214.  doi:10.1039/C1CC15430C


  • Chen S, S Raugei, RJ Rousseau, M Dupuis, and RM Bullock. 2010. "Homogeneous Ni catalysts for H2 Oxidation and Production: An Assessment of Theoretical Methods, from Density Functional Theory to Post Hartree-Fock Correlated Wave-Function Theory ." Journal of Physical Chemistry A 114(48):12716-12724.  doi:10.1021/jp106800n
  • Deskins NA, RJ Rousseau, and M Dupuis. 2010. "Defining the Role of Excess Electrons in the Surface Chemistry of TiO2." Journal of Physical Chemistry C 114(13):5891-5897.  doi:10.1021/jp101155t
  • Devanathan R, A Venkatnathan, RJ Rousseau, M Dupuis, T Frigato, W Gu, and VH Helms. 2010. "Atomistic Simulation of Water Percolation and Proton Hopping in Nafion Fuel Cell Membrane." Journal of Physical Chemistry B 114(43):13681-13690.  doi:10.1021/jp103398b
  • Dohnalek Z, I Lyubinetsky, and RJ Rousseau. 2010. "Thermally-Driven Processes on Rutile TiO2(110)-(1x1): A Direct View at the Atomic Scale." Progress in Surface Science 85(5-8):161-205.  doi:10.1016/j.progsurf.2010.03.001
  • Glezakou VA, RJ Rousseau, LX Dang, and BP 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(31):8759-8771.  doi:10.1039/B923306G
  • Govind N, RJ 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, vol. 1263, pp. Paper No. 1263-Y04-06.  Materials Research Society, Warrendale, PA.  doi:10.1557/PROC-1263-Y04-06
  • Mei D, RJ Rousseau, SM Kathmann, VA Glezakou, MH Engelhard, W Jiang, CM Wang, MA Gerber, JF White, and DJ Stevens. 2010. "Ethanol synthesis from syngas over Rh-based/SiO2 catalysts: A combined experimental and theoretical modeling study." Journal of Catalysis 271(2):325-342. 
  • Yang JY, S Chen, WG Dougherty, WS Kassel, RM Bullock, DL DuBois, S Raugei, RJ Rousseau, M Dupuis, and M Rakowski DuBois. 2010. "Hydrogen Oxidation Catalysis by a Nickel Diphosphine Complex with Pendant tert-Butyl Amines." Chemical Communications 46:8618-8620.  doi:10.1039/C0CC03246H


  • Kim YK, Z Dohnalek, BD Kay, and RJ Rousseau. 2009. "Competitive Oxidation and Reduction of Aliphatic Alcohols over (WO3)3 Clusters." Journal of Physical Chemistry C 113(22):9721-9730. 
  • Rousseau RJ, GK Schenter, JL Fulton, JC Linehan, MH 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(30):10516-10524. 
  • Deskins NA, RJ Rousseau, and M Dupuis. 2009. "Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)." Journal of Physical Chemistry C 113(33):14583-14586 . 
  • Zhang Z, RJ Rousseau, J Gong, BD Kay, and Z Dohnalek. 2009. "Imaging Hindered Rotations of Alkoxy Species on TiO2(110)." Journal of the American Chemical Society 131(49):17926-17932. 


  • Kim YK, RJ Rousseau, BD Kay, JM White, and Z Dohnalek. 2008. "Catalytic Dehydration of 2-Propanol on (WO3)3 Clusters on TiO2(110)." Journal of the American Chemical Society 130(15):5059-5061.  doi:10.1021/ja800730g
  • Mundy CJ, RJ Rousseau, A Curioni, SM Kathmann, and GK 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, vol. 125, p. 012014.  IOP Publishing Ltd, Bristol, United Kingdom.  doi:10.1088/1742-6596/125/1/012014
  • Zhang Z, RJ Rousseau, J Gong, SC Li, BD Kay, Q Ge, and Z Dohnalek. 2008. "Vacancy Assisted Diffusion of Alkoxy Species on Rutile TiO2(110)." Physical Review Letters 101(15):156103.  doi:10.1103/PhysRevLett.101.156103

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