Lab Fellow
Lab Fellow

Biography

2020 - present Laboratory Fellow Pacific Northwest National Laboratory, Richland, Washington

2007- 2020: Senior Staff Scientist, Pacific Northwest National Laboratory, Richland, Washington

Research Interest

Dr. Rousseau’s interest lies in the area of pushing state-of-the-art large-scale atomistic simulations into the realm of modeling chemically complex systems.  A particular emphasis of his research has been direct integration of advanced simulation techniques with concurrent experimental programs in field ranging from fundamental physics and chemistry to applied catalysis and chemical engineering. His particular technical expertise in combining electronic structure with statistical mechanics methods based on molecular dynamics. 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 within PNNL's Institute for Integrated Catalysis.

Education

  • 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

Publications

2020

  • Akhade S.A., A.D. Winkelman, V. Dagle, L. Kovarik, S.F. Yuk, M. Lee, and J. Zhang, et al. 2020. "Influence of Ag metal dispersion on the thermal conversion of ethanol to butadiene over Ag-ZrO2/SiO2 catalysts." Journal of Catalysis 386. PNNL-SA-143386. doi:10.1016/j.jcat.2020.03.030
  • Bramley G.A., M. Nguyen, V. Glezakou, R.J. Rousseau, and C. Skylaris. 2020. "Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study." Journal of Chemical Theory and Computation 16, no. 4:2703-2715. PNNL-SA-147895. doi:10.1021/acs.jctc.0c00034
  • Koh K., U. Sanyal, M. Lee, G. Cheng, M. Song, V. Glezakou, and Y. Liu, et al. 2020. "Electrochemically tunable proton-coupled electron transfer in Pd-catalyzed benzaldehyde hydrogenation." Angewandte Chemie International Edition 59, no. 4:1501-1505. PNNL-SA-144918. doi:10.1002/anie.201912241
  • Koh K., U. Sanyal, M. Lee, G. Cheng, M. Song, V. Glezakou, and Y. Liu, et al. 2020. "Electrochemically Tunable Proton-Coupled Electron Transfer in Pd-Catalyzed Benzaldehyde Hydrogenation." Angewandte Chemie International Edition 59, no. 4:1501-1505. PNNL-SA-150488. doi:10.1002/anie.201912241
  • Rod K.A., C.A. Fernandez, M. Nguyen, J.B. Gardiner, N.J. Huerta, V. Glezakou, and T. Varga, et al. 2020. "Polymer-cement composites with adhesion and re-adhesion (healing) to casing capability for geothermal wellbore applications." Cement and Concrete Composites 107. PNNL-SA-140589. doi:10.1016/j.cemconcomp.2019.103490
  • Yuk S.F., G.B. Collinge, M. Nguyen, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. "Selective acetylene hydrogenation over single metal atoms supported on Fe3O4(001): a first-principle study." Journal of Chemical Physics 152. PNNL-SA-150095. doi:10.1063/1.5142748

2019

  • Cantu Cantu D., A.B. Padmaperuma, M. Nguyen, S.A. Akhade, Y. Yoon, Y. Wang, and M. Lee, et al. 2019. "ERRATUM - A Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes." ACS Catalysis 9, no. 8:1738. PNNL-SA-140541. doi:10.1021/acscatal.9b00093
  • Doudin N.M., S.F. Yuk, M.D. Marcinkowski, M. Nguyen, J. Liu, Y. Wang, and Z. Novotny, et al. 2019. "Understanding Heterolytic H2 Cleavage and Water-Assisted Hydrogen Spillover on Fe3O4(001)-Supported Single Palladium Atoms." ACS Catalysis 9, no. 9:7876-7887. PNNL-SA-141193. doi:10.1021/acscatal.9b01425
  • Kollias L., D. Cantu Cantu, M.A. Tubbs, R.J. Rousseau, V. Glezakou, and M. Salvalaglio. 2019. "Molecular Level Understanding of the Free Energy Landscape in Early Stages of Metal-Organic Framework Nucleation." Journal of the American Chemical Society 141, no. 14:6073-6081. PNNL-SA-137278. doi:10.1021/jacs.9b01829
  • Lee M., V. Glezakou, R.J. Rousseau, and B.P. McGrail. 2019. "Molecular simulation of the catalytic regeneration of nBuLi through a hydrometallation route." Inorganic Chemistry 58, no. 5:3033-3040. PNNL-SA-138686. doi:10.1021/acs.inorgchem.8b02910
  • Lopez-Ruiz J.A., E.M. Andrews, S.A. Akhade, M. Lee, K. Koh, U. Sanyal, and S.F. Yuk, et al. 2019. "Understanding the role of metal and molecular structure on the electrocatalytic hydrogenation of oxygenated organic compounds." ACS Catalysis 9, no. 11:9964-9972. PNNL-SA-145115. doi:10.1021/acscatal.9b02921
  • Lu J., D. Cantu Cantu, M. Nguyen, J. Li, V. Glezakou, and R.J. Rousseau. 2019. "Norm-conserving pseudopotentials and basis sets to explore Lanthanide chemistry in complex environments." Journal of Chemical Theory and Computation 15, no. 11:5987-5997. PNNL-SA-147956. doi:10.1021/acs.jctc.9b00553
  • Malhotra D., D. Cantu Cantu, P.K. Koech, D.J. Heldebrant, A.J. Karkamkar, F. Zheng, and M.D. Bearden, et al. 2019. "Directed Hydrogen Bond Placement: Low Viscosity Amine Solvents for CO2 Capture." ACS Sustainable Chemistry & Engineering 7, no. 8:7535-7542. PNNL-SA-139613. doi:10.1021/acssuschemeng.8b05481
  • Marcinkowski M.D., S.F. Yuk, N.M. Doudin, R.S. Smith, M. Nguyen, B.D. Kay, and V. Glezakou, et al. 2019. "Low Temperature Oxidation of Methanol to Formaldehyde on a Model Single-Atom Catalyst: Pd Atoms on Fe3O4(001)." ACS Catalysis 9, no. 12:10977-10982. PNNL-SA-146242. doi:10.1021/acscatal.9b03891
  • Nelson N.C., M. Nguyen, V. Glezakou, R.J. Rousseau, and J. Szanyi. 2019. "Carboxyl intermediate formation via an in situ-generated metastable active site during water-gas shift catalysis." Nature Catalysis 2, no. 10:916-924. PNNL-SA-141247. doi:10.1038/s41929-019-0343-2
  • Rod K.A., M. Nguyen, M. Elbakhshwan, S. Gill, B. Kutchko, T. Varga, and A.L. McKinney, et al. 2019. "Insights into the physical and chemical properties of a cement-polymer composite developed for geothermal wellbore applications." Cement and Concrete Composites 97. PNNL-SA-131466. doi:10.1016/j.cemconcomp.2018.12.022
  • Singh N., M. Lee, S.A. Akhade, G. Cheng, D.M. Camaioni, O.Y. Gutierrez-Tinoco, and V. Glezakou, et al. 2019. "Impact of pH on aqueous-phase phenol hydrogenation catalyzed by carbon-supported Pt and Rh." ACS Catalysis 9, no. 2:1120-1128. PNNL-SA-138664. doi:10.1021/acscatal.8b04039
  • Yang G., S.A. Akhade, X. Chen, Y. Liu, M. Lee, V. Glezakou, and R.J. Rousseau, et al. 2019. "The Nature of Hydrogen Adsorption on Platinum in the Aqueous Phase." Angewandte Chemie International Edition 58, no. 11:3527-3532. PNNL-SA-134839. doi:10.1002/anie.201813958

2018

  • Cantu Cantu D., A.B. Padmaperuma, M. Nguyen, S.A. Akhade, Y. Yoon, Y. Wang, and M. Lee, et al. 2018. "A Combined Experimental and Theoretical Study on the Activity and Selectivity of the Electrocatalytic Hydrogenation of Aldehydes." ACS Catalysis 8, no. 8:7645-7658. PNNL-SA-132938. doi:10.1021/acscatal.8b00858
  • Glezakou V., and R.J. Rousseau. 2018. "Shedding light on black titania." Nature Materials 17, no. 10:856-857. PNNL-SA-136253. doi:10.1038/s41563-018-0150-1
  • Nguyen M., Z. Wang, K.A. Rod, M.I. Childers, C.A. Fernandez, P.K. Koech, and W.D. Bennett, et al. 2018. "Atomic origins of the self-healing function in cement-polymer composites." ACS Applied Materials & Interfaces 10, no. 3:3011-3019. PNNL-SA-130887. doi:10.1021/acsami.7b13309
  • 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
  • Singh N., M. Nguyen, D. Cantu Cantu, B.L. Mehdi, N.D. Browning, J.L. Fulton, and J. Zheng, et al. 2018. "Carbon-supported Pt during aqueous phenol hydrogenation with and without applied electrical potential: X-ray absorption and theoretical studies of structure and adsorbates." Journal of Catalysis 368. PNNL-SA-136451. doi:10.1016/j.jcat.2018.09.021
  • Yu X., J. Yao, D.B. Lao, D.J. Heldebrant, Z. Zhu, D. Malhotra, and M. Nguyen, et al. 2018. "Mesoscopic Structure Facilitates Rapid CO2 Transport and Reactivity in CO2 Capture Solvents." The Journal of Physical Chemistry Letters 9, no. 19:5765-5771. PNNL-SA-129707. doi:10.1021/acs.jpclett.8b02231

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
  • Xu C., M. Lee, Y. Wang, D. Cantu Cantu, J. Li, V. Glezakou, and R.J. Rousseau. 2017. "Structural Rearrangement of Au-Pd Nanoparticles Under Reactions Conditions: An Ab Initio Molecular Dynamics Study." ACS Nano 11, no. 2:1649-1658. PNNL-SA-122190. doi:10.1021/acsnano.6b07409

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
  • 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. Accelerating the Development of “Transformational” Solvents for CO2 Separations, Quarterly Progress Report, Budget Period 1, Q3, 2014
  • 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. Accelerating the Development of “Transformational” Solvents for CO2 Separations, Quarterly Progress Report, Budget Period 2, Q5, 2015
  • 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. Accelerating the Development of “Transformational” Solvents for CO2 Separations
  • 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. Accelerating the Development of “Transformational” Solvents for CO2 Separations Quarterly Progress Report, Budget Period 1, Q4, 2015
  • 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
  • Wang Y., D. Cantu Cantu, M. Lee, J. Li, V.A. Glezakou, and R.J. Rousseau. 2016. "CO Oxidation on Au/TiO2: Condition-Dependent Active Sites and Mechanistic Pathways." Journal of the American Chemical Society 138, no. 33:10467-10476. PNNL-SA-117883. doi:10.1021/jacs.6b04187

2015

  • Ho M., R.J. Rousseau, J.A. Roberts, E.S. Wiedner, M. Dupuis, D.L. DuBois, and R.M. Bullock, et al. 2015. "Ab Initio-Based Kinetic Modeling for the Design of Molecular Catalysts: the Case of H2 Production Electrocatalysts." ACS Catalysis 5, no. 9:5436-5452. PNNL-SA-110596. doi:10.1021/acscatal.5b01152
  • 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
  • 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

  • Chen S., M. Ho, R.M. Bullock, D.L. DuBois, M. Dupuis, R.J. 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, no. 1:229-242. PNNL-SA-98868. doi:10.1021/cs401104w
  • 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
  • Lercher J.A., A.M. Appel, T. Autrey, R.M. Bullock, D.M. Camaioni, H.M. Cho, and D.A. Dixon, et al. 2014. "Multifunctional Catalysts to Synthesize and Utilize Energy Carriers." In Frontiers at the Interface between Homogeneous and Heterogeneous Catalysis, II, 207-219. Washington, District Of Columbia:U.S. Department of Energy, Office of Science. PNNL-SA-103068.
  • 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. Rh-Based Mixed Alcohol Synthesis Catalysts: Characterization and Computational Report
  • Heiden Z.M., S. Chen, M.T. Mock, W.G. Dougherty, W.S. Kassel, R.J. Rousseau, and R.M. Bullock. 2013. "Protonation of Ferrous Dinitrogen Complexes Containing a Diphosphine Ligand with a Pendant Amine." Inorganic Chemistry 52, no. 7:4026-4039. PNNL-SA-92776. doi:10.1021/ic4000704
  • Ho M., S. Chen, R.J. Rousseau, M. Dupuis, R.M. Bullock, and S. Raugei. 2013. "Bio-Inspired Molecular Catalysts for Hydrogen Oxidation and Hydrogen Production." In Application of Molecular Modeling to Challenges in Clean Energy. ACS Symposium Series, edited by G Fitzgerald and N Govind. 89-111. Washington, District Of Columbia:American Chemical Society. PNNL-SA-92715.
  • Ho M., S. Raugei, R.J. Rousseau, M. Dupuis, and R.M. 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, no. 8:3505-3514. PNNL-SA-95935. doi:10.1021/ct400396s
  • 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
  • Mock M.T., S. Chen, M.J. O'Hagan, R.J. Rousseau, W.G. Dougherty, W.S. Kassel, and R.M. Bullock. 2013. "Dinitrogen Reduction by a Chromium(0) Complex Supported by a 16-membered Phosphorus Macrocycle." Journal of the American Chemical Society 135, no. 31:11493-11496. PNNL-SA-95191. doi:10.1021/ja405668u
  • 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
  • Raugei S., S. Chen, M. Ho, B. Ginovska-Pangovska, R.J. Rousseau, M. Dupuis, and D.L. DuBois, et al. 2012. "The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes." Chemistry - A European Journal 18, no. 21:6493-6506. PNNL-SA-83517. doi:10.1002/chem.201103346
  • 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. EMSL and Institute for Integrated Catalysis (IIC) Catalysis Workshop
  • Chen S., R.J. Rousseau, S. Raugei, M. Dupuis, D.L. DuBois, and R.M. Bullock. 2011. "Comprehensive Thermodynamics of Nickel Hydride Bis(Diphosphine) Complexes: A Predictive Model through Computations." Organometallics 30, no. 22:6108-6118. PNNL-SA-81337. doi:10.1021/om200645x
  • 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
  • Mock M.T., S. Chen, R.J. Rousseau, M.J. O'Hagan, W.G. Dougherty, W.S. Kassel, and D.L. DuBois, et al. 2011. "A Rare Terminal Dinitrogen Complex of Chromium." Chemical Communications 47, no. 44:12212-12214. PNNL-SA-79701. doi:10.1039/C1CC15430C

2010

  • Chen S., S. Raugei, R.J. Rousseau, M. Dupuis, and R.M. 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, no. 48:12716-12724. PNNL-SA-73995. doi:10.1021/jp106800n
  • 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.
  • Yang J.Y., S. Chen, W.G. Dougherty, W.S. Kassel, R.M. Bullock, D.L. DuBois, and S. Raugei, et al. 2010. "Hydrogen Oxidation Catalysis by a Nickel Diphosphine Complex with Pendant tert-Butyl Amines." Chemical Communications 46. PNNL-SA-74657. doi:10.1039/C0CC03246H

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