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Staff information


Vanda Glezakou

Basic & Applied Molecular Foundations
Pacific Northwest National Laboratory
PO Box 999
MSIN: K1-83
Richland, WA 99352

Research Interests

  • Studies of CO2 sorption mechanism in shale components
  • Solvent transformation for post-combustion CO2 separation
  • Mechanistic studies for metal organic framework self-assembly
  • Catalyst design for hydrometallation/transmetallation reactions

Education and Credentials

  • PhD in Physical/Theoretical Chemistry, Iowa State University
  • B.S. Chemistry, National Kapodistrian University of Athens, Greece

Affiliations and Professional Service

  • American Chemical Society
  • American Geophysical Union

PNNL Publications


  • Lee MS, BP McGrail, RJ Rousseau, and VA Glezakou. 2018. "Molecular level investigation of CH4 and CO2 adsorption in hydrated Ca-Montmorillonite." Journal of Physical Chemistry C 122(2):1125-1134.  doi:10.1021/acs.jpcc.7b05364
  • 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
  • Novotny Z, MT Nguyen, FP Netzer, VA Glezakou, RJ Rousseau, and Z Dohnalek. 2018. "Formation of Supported Graphene Oxide: Evidence for Enolate Species." Journal of American Chemical Society 140(15):5102-5109.  doi:10.1021/jacs.7b12791


  • 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
  • Childers MI, MT Nguyen, KA Rod, PK Koech, W Um, J Chun, VA Glezakou, DT Linn, TJ Roosendaal, TW Wietsma, NJ Huerta, B Kutchko, and CA Fernandez. 2017. "Polymer-Cement Composites with Self-Healing Ability for Geothermal and Fossil Energy Applications." Chemistry of Materials 29(11):4708-4718.  doi:10.1021/acs.chemmater.7b00344
  • 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
  • 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
  • Heldebrant DJ, RJ Rousseau, and VA Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 Separations Quarterly Progress Report, Budget Period 1, Q4, 2015PNNL-24530, Pacific Northwest National Laboratory, Richland, WA. 
  • Heldebrant DJ, PK Koech, RJ Rousseau, and VA Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 SeparationsPNNL-24032, Pacific Northwest National Laboratory, Richland, WA. 
  • Heldebrant DJ, PK Koech, RJ Rousseau, and VA Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 Separations, Quarterly Progress Report, Budget Period 1, Q3, 2014PNNL-24285, Pacific Northwest National Laboratory, Richland, WA. 
  • Heldebrant DJ, PK Koech, RJ Rousseau, and VA Glezakou. 2016. Accelerating the Development of “Transformational” Solvents for CO2 Separations, Quarterly Progress Report, Budget Period 2, Q5, 2015PNNL-24860, Pacific Northwest National Laboratory, Richland, WA. 
  • 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


  • 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
  • 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
  • Schaef HT, JS Loring, VA Glezakou, QR Miller, J Chen, AT Owen, MS Lee, ES Ilton, AR Felmy, BP McGrail, and CJ Thompson. 2015. "Competitive Sorption of CO2 and H2O in 2:1 Layer Phyllosilicates." Geochimica et Cosmochimica Acta 16:248-257.  doi:10.1016/j.gca.2015.03.027
  • Schwenzer B, L Cosimbescu, VA Glezakou, AJ Karkamkar, Z Wang, and RS Weber. 2015. "Use of Solvatochromism to Assay Preferential Solvation of a Prototypic Catalytic Site." Topics in Catalysis 58(4-6):258-270.  doi:10.1007/s11244-015-0367-z
  • 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 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


  • Cantu Cantu D, BP McGrail, and VA Glezakou. 2014. "Formation mechanism of the secondary building unit in a chromium terephthalate metal-organic framework." Chemistry of Materials 26(22):6401-6409.  doi:10.1021/cm5027859
  • Lee MS, BP McGrail, and VA Glezakou. 2014. "Microstructural Response of Variably Hydrated Ca-Rich Montmorillonite to Supercritical CO2." Environmental Science & Technology 48(15):8612-8619.  doi:10.1021/es5005889
  • 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. 
  • 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
  • Schaef HT, VA Glezakou, AT Owen, S Ramprasad, PF Martin, and BP McGrail. 2014. "Surface Condensation of CO2 onto Kaolinite." Environmental Science & Technology Letters 1(2):142-145.  doi:10.1021/ez400169b
  • Schaef HT, CL Davidson, AT Owen, QR Miller, JS Loring, CJ Thompson, DH Bacon, VA Glezakou, and BP McGrail. 2014. "CO2 Utilization and Storage in Shale Gas Reservoirs: Experimental Results and Economic Impacts." Energy Procedia 63:7844-7851.  doi:10.1016/j.egypro.2014.11.819


  • Glezakou VA, and BP McGrail. 2013. "Density functional simulations as a tool to probe molecular interactions in wet supercritical CO2." Chapter 3 in Application of Molecular Modeling to Challenges in Clean Energy. ACS Symposium Series, vol. 1133, ed. G Fitzgerald and N Govind, pp. 31-49.  American Chemical Society, Washington DC. 
  • 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. 
  • 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
  • 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, BP McGrail, and HT Schaef. 2012. "Molecular interactions of SO2 with carbonate minerals under co-sequestration conditions: a combined experimental and theoretical study." Geochimica et Cosmochimica Acta 92:265-274.  doi:10.1016/j.gca.2012.06.015
  • 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
  • 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
  • Windisch CF, Jr, VA Glezakou, PF Martin, BP McGrail, and HT Schaef. 2012. "Raman Spectrum of Supercritical C18O2 and Re-Evaluation of the Fermi Resonance." Physical Chemistry Chemical Physics. PCCP 14(8):2560-2566.  doi:10.1039/c1cp22349f


  • Glezakou VA, and WA De Jong. 2011. "Cluster-Models for Uranyl(VI) Adsorption on alpha-Alumina." Journal of Physical Chemistry A 115(7):1257-1263. 


  • 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
  • Glezakou VA, ST Elbert, SS Xantheas, and K Ruedenberg. 2010. "Analysis of Bonding Patterns in the Valence Isoelectronic series O-3, S-3, SO2 and OS2 in Terms of Oriented Quasi-Atomic Molecular Orbitals ." Journal of Physical Chemistry A 114(33):8923-8931. 
  • 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. 


  • Glezakou VA, and P Taylor. 2009. "On the electron affinity of B2." European Journal of Mass Spectrometry 15(2):337-341.  doi:10.1255/ejms.988
  • Glezakou VA, LX Dang, and BP McGrail. 2009. "Spontaneous activation of CO2 and possible corrosion pathways on the low-index Iron surface Fe(100)." Journal of Physical Chemistry C 113(9):3691-3696. 
  • McGrail BP, HT Schaef, VA Glezakou, LX Dang, and AT Owen. 2009. "Water Reactivity in the Liquid and Supercritical CO2 Phase: Has Half the Story Been Neglected?" Energy Procedia 1(1):3415-3419.  doi:10.1016/j.egypro.2009.02.131


  • Glezakou VA, M Dupuis, and CJ Mundy. 2007. "Acid/base equilibria in clusters and their role in proton exchange membranes: Computational insight." Physical Chemistry Chemical Physics. PCCP 9(43):5752-5760.  doi:10.1039/b709752b


  • Dang LX, GK Schenter, VA Glezakou, and JL Fulton. 2006. "Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+, and Cl- ions in solution." Journal of Physical Chemistry B 110(47):23644-23654. 
  • Glezakou VA, Y Chen, JL Fulton, GK Schenter, and LX Dang. 2006. "Electronic Structure, Statistical Mechanical Simulations, and EXAFS Spectroscopy of Aqueous Potassium." Theoretical Chemistry Accounts 115(2-3):86-99.  doi:10.1007/s00214-005-0054-4

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