Vanda Glezakou

Computational Scientist

Biography

A computational chemist by training with experience in correlated methods and transition metal chemistry, Glezakou has expanded her research portfolio to include condensed systems relevant to materials and carbon capture, sequestration, and conversion. The focus of her recent work is the structure, vibrational spectroscopy, and structure/activity correlations in a diverse ensemble of systems that commonly include carbon dioxide. She works closely with experimental groups and provides insights regarding mechanistic details, guiding the synthesis of novel catalytic systems.

Research Interest

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

PhD in Physical/Theoretical Chemistry, Iowa State University
BS Chemistry, National Kapodistrian University of Athens

Affiliations and Professional Service

American Chemical Society
American Physical Society

Publications

2021

Akhade S.A., N. Singh, O.Y. Gutierrez-Tinoco, J.A. Lopez-Ruiz, H. Wang, J.D. Holladay, and Y. Liu, et al. 2020. "Electrocatalytic Hydrogenation of Biomass-Derived Organics: A review." Chemical Reviews 120, no. 20:11370-11419. PNNL-SA-155470. doi:10.1021/acs.chemrev.0c00158
Campanella A.J., M. Nguyen, J. Zhang, T. Ngendahimana, W.E. Antholine, G. Eaton, and S. Eaton, et al. 2021. "Ligand Control of Low-Frequency Electron Paramagnetic Resonance Linewidth in Cr (III) Complexes." Dalton Transactions 50, no. 15:5342-5350. PNNL-SA-158205. doi:10.1039/d1dt00066g
Doudin N., G.B. Collinge, P. Gurunathan, M. Lee, V. Glezakou, R.J. Rousseau, and Z. Dohnalek. 2021. "Creating self-assembled arrays of mono-oxo (MoO3)1 species on TiO2(101) via deposition and decomposition of (MoO3) n oligomers." Proceedings of the National Academy of Sciences (PNAS) 118, no. 4: e2017703118. PNNL-SA-155360. doi:10.1073/pnas.2017703118
Doudin N., G.B. Collinge, R. Persaud, P. Gurunathan, M. Lee, V. Glezakou, and D.A. Dixon, et al. 2021. "Binding and Stability of MgO Monomers on Anatase TiO2(101)." Journal of Chemical Physics 154, no. 20:204703. PNNL-SA-160001. doi:10.1063/5.0047521
Fernandez C.A., M. Correa, M. Nguyen, K.A. Rod, G.L. Dai, L. Cosimbescu, and R.J. Rousseau, et al. 2021. "Progress and Challenges in Self-Healing Cementitious Materials." Journal of Materials Science 56, no. 1:201-230. PNNL-SA-138553. doi:10.1007/s10853-020-05164-7
Grifoni E., J.A. Lercher, V. Glezakou, R.J. Rousseau, and M. Parrinello. 2021. "Confinement Effects and Acid Strength in Zeolites." Nature Communications 12, no. 1:2630. PNNL-SA-155629. doi:10.1038/s41467-021-22936-0
Kollias L., D.C. Cantu, V. Glezakou, R.J. Rousseau, and M. Salvalaglio. 2020. "On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL-101 (Cr) Structural Building Units." Advanced Theory and Simulations 3, no. 12:2000092. PNNL-SA-147621. doi:10.1002/adts.202000092
Liu J., R.J. Cavagnaro, Z. Deng, Y. Shao, L. Kuo, M. Nguyen, and V. Glezakou. 2020. "Renewable Ammonia as An Energy Fuel for Ocean Exploration and Transportation." Marine Technology Society Journal 54, no. 6:126-136. PNNL-SA-154458. doi:10.4031/MTSJ.54.6.12
Nguyen M., V. Glezakou, J.M. Lonergan, B.K. McNamara, P.D. Paviet, and R.J. Rousseau. 2021. "Ab initio Molecular Dynamics Assessment of Thermodynamic and Transport Properties in (K,Li)Cl and (K, Na)Cl Molten Salt Mixtures." Journal of Molecular Liquids 326. PNNL-SA-157425. doi:10.1016/j.molliq.2020.115262
Nguyen M., J. Zhang, V. Prabhakaran, S. Tan, E.T. Baxter, V. Shutthanandan, and G.E. Johnson, et al. 2021. "Graphene Oxide as Pb (II) Separations Medium : Has part of the story been overlooked?." JACS Au 1, no. 6:766-776. PNNL-SA-160655. doi:10.1021/jacsau.0c00075
Peng G., L. Xu, V. Glezakou, and M. Mavrikakis. 2021. "Mechanism of Methanol Synthesis on Ni(110)dagger." Catalysis Science & Technology 9, no. 11:3279-3294. PNNL-SA-159206. doi:10.1039/D1CY00107H
Sanyal U., S.F. Yuk, K. Koh, M. Lee, K. Stoerzinger, D. Zhang, and L. Meyer, et al. 2021. "Hydrogen bonding enhances the electrochemical hydrogenation of benzaldehyde in the aqueous phase." Angewandte Chemie International Edition 60, no. 1:290-296. PNNL-SA-155228. doi:10.1002/anie.202008178
Shiery R.C., J.L. Fulton, M. Balasubramanian, M. Nguyen, J. Lu, J. Li, and R.J. Rousseau, et al. 2021. "Coordination sphere of lanthanide aqua ions resolved with ab initio molecular dynamics and X-ray absorption spectroscopy." Inorganic Chemistry 60, no. 5:3117-3130. PNNL-SA-155623. doi:10.1021/acs.inorgchem.0c03438
Yuk S.F., M. Lee, G.B. Collinge, J. Zhang, A.B. Padmaperuma, Z. Li, and F. Polo-Garzon, et al. 2020. "Mechanistic understanding of catalytic conversion of ethanol to 1-butene over 2D-pillared MFI zeolite." Journal of Physical Chemistry C 124, no. 52:28437–28447. PNNL-SA-153861. doi:10.1021/acs.jpcc.0c05585
Zhang J., and V. Glezakou. 2021. "Global Optimization of Chemical Cluster Structures: Methods, Applications, and Challenges." International Journal of Quantum Chemistry 121, no. 7: e26553. PNNL-SA-157074. doi:10.1002/qua.26553
Zhu Y., S.F. Yuk, J. Zheng, M. Nguyen, M. Lee, J. Szanyi, and L. Kovarik, et al. 2021. "Environment of Metal-O-Fe Bonds Enabling High Activity in CO2 Reduction on Single Metal Atoms and on Supported Nanoparticles." Journal of the American Chemical Society 143, no. 14:5540-5549. PNNL-SA-160804. doi:10.1021/jacs.1c02276

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
Akhade S.A., N. Singh, O.Y. Gutierrez-Tinoco, J.A. Lopez-Ruiz, H. Wang, J.D. Holladay, and Y. Liu, et al. 2020. "Electrocatalytic Hydrogenation of Biomass-Derived Organics: A review." Chemical Reviews 120, no. 20:11370-11419. PNNL-SA-155470. doi:10.1021/acs.chemrev.0c00158
Banuelos J.L., M. Lee, M. Nguyen, D. Zhang, D. Malhotra, D. Cantu Cantu, and V. Glezakou, et al. 2020. "Subtle Changes in Hydrogen Bond Orientation Result in Glassification of Carbon Capture Solvents." Physical Chemistry Chemical Physics. PCCP 22, no. 34:19009-19021. PNNL-SA-153262. doi:10.1039/D0CP03503C
Bramley G.A., M. Nguyen, V. Glezakou, R.J. Rousseau, and C. Skylaris. 2020. "Correction to 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. 7:4755. PNNL-SA-153798. doi:10.1021/acs.jctc.0c00554
Collinge G.B., S.F. Yuk, M. Nguyen, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. "Effect of Collective Dynamics and Anharmonicity on Entropy in Heterogenous Catalysis: Building the Case for Advanced Molecular Simulations." ACS Catalysis 10, no. 16:9236-9260. PNNL-SA-152431. doi:10.1021/acscatal.0c01501
Dagle V., A.D. Winkelman, N.R. Jaegers, J. Saavedra Lopez, J.Z. Hu, M.H. Engelhard, and S. Habas, et al. 2020. "Single-Step Conversion of Ethanol to n-Butene over Ag-ZrO2/SiO2 Catalysts." ACS Catalysis 10, no. 18:10602-10613. PNNL-SA-151691. doi:10.1021/acscatal.0c02235
Gao P., J. Zhang, Q. Peng, J. Zhang, and V. Glezakou. 2020. "General Protocol for the Accurate Prediction of Molecular¹³C/¹H NMR Chemical Shifts via Machine Learning Augmented DFT." Journal of Chemical Information and Modeling 60, no. 8:3746-3754. PNNL-SA-143566. doi:10.1021/acs.jcim.0c00388
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
Kollias L., D.C. Cantu, V. Glezakou, R.J. Rousseau, and M. Salvalaglio. 2020. "On the Role of Enthalpic and Entropic Contributions to the Conformational Free Energy Landscape of MIL-101 (Cr) Structural Building Units." Advanced Theory and Simulations 3, no. 12:2000092. PNNL-SA-147621. doi:10.1002/adts.202000092
Liu J., R.J. Cavagnaro, Z. Deng, Y. Shao, L. Kuo, M. Nguyen, and V. Glezakou. 2020. "Renewable Ammonia as An Energy Fuel for Ocean Exploration and Transportation." Marine Technology Society Journal 54, no. 6:126-136. PNNL-SA-154458. doi:10.4031/MTSJ.54.6.12
Lu J., D. Cantu Cantu, M. Nguyen, J. Li, V. Glezakou, and R.J. Rousseau. 2020. "Correction to Norm-conserving pseudopotentials and basis sets to explore Lanthanide chemistry in complex environments." Journal of Chemical Theory and Computation 16, no. 7:4754. PNNL-SA-153753. doi:10.1021/acs.jctc.0c00553
Nguyen M., S.A. Akhade, D. Cantu Cantu, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. "Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111)." Catalysis Today 350, no. SI:39-46. PNNL-SA-139315. doi:10.1016/j.cattod.2019.05.067
Polino D., E. Grifoni, R.J. Rousseau, M. Parrinello, and V. Glezakou. 2020. "How collective phenomena impact CO2 reactivity and speciation in different media." Journal of Physical Chemistry A 124, no. 20:3963-3975. PNNL-SA-152402. doi:10.1021/acs.jpca.9b11744
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
Rousseau R.J., V. Glezakou, and A. Selloni. 2020. "Theoretical insights into the surface physics and chemistry of redox-active oxides." Nature Reviews: Materials 5, no. 6:460-475. PNNL-SA-148610. doi:10.1038/s41578-020-0198-9
Yuk S.F., G.B. Collinge, M. Nguyen, M. Lee, V. Glezakou, and R.J. Rousseau. 2020. "Single Atom Catalysis: An Analogy between Heterogeneous and Homogeneous Catalysts." In Advanced Heterogeneous Catalysts: Volume 2: Applications at the Single-Atom Scale. ACS Symposium Series, edited by P. Sudarsanam and L. Singh. 1-15. Washington, District Of Columbia:American Chemical Society. PNNL-SA-152701. doi:10.1021/bk-2020-1360.ch001
Yuk S.F., M. Lee, G.B. Collinge, J. Zhang, A.B. Padmaperuma, Z. Li, and F. Polo-Garzon, et al. 2020. "Mechanistic understanding of catalytic conversion of ethanol to 1-butene over 2D-pillared MFI zeolite." Journal of Physical Chemistry C 124, no. 52:28437-28447. PNNL-SA-153861. doi:10.1021/acs.jpcc.0c05585
Zhang J., E.T. Baxter, M. Nguyen, V. Prabhakaran, R.J. Rousseau, G.E. Johnson, and V. Glezakou. 2020. "Structure and Stability of the Ionic Liquid Clusters [EMIM]n[BF4]n+1- (n = 1 - 9): Implications for Electrochemical Separations." Journal of Physical Chemistry Letters 11, no. 16:6844-6981. PNNL-SA-153510. doi:10.1021/acs.jpclett.0c01671
Zhang J., V. Glezakou, R.J. Rousseau, and M. Nguyen. 2020. "NWPEsSe: an Adaptive-Learning Global Optimization Algorithm for Nanosized Cluster Systems." Journal of Chemical Theory and Computation 16, no. 6:3947-3958. PNNL-SA-152324. doi:10.1021/acs.jctc.9b01107

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
Kothandaraman J., J. Zhang, V. Glezakou, M.T. Mock, and D.J. Heldebrant. 2019. "Chemical Transformations of Captured CO2 into Cyclic and Polymeric Carbonates." Journal of CO2 utilization 32. PNNL-SA-139496. doi:10.1016/j.jcou.2019.04.020
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
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
Wang M., N.R. Jaegers, M. Lee, C. Wan, J.Z. Hu, H. Shi, and D. Mei, et al. 2019. "Genesis and Stability of Hydronium Ions in Zeolite Channels." Journal of the American Chemical Society 141, no. 8:3444-3455. PNNL-SA-136963. doi:10.1021/jacs.8b07969
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 the 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
Childers M.I., M. Nguyen, K.A. Rod, P.K. Koech, W. Um, J. Chun, and V. Glezakou, et al. 2017. "Polymer-Cement Composites with Self-Healing Ability for Geothermal and Fossil Energy Applications." Chemistry of Materials 29, no. 11:4708-4718. PNNL-SA-127162. doi:10.1021/acs.chemmater.7b00344
Glezakou V., R.J. Rousseau, S.T. Elbert, and J.A. Franz. 2017. "Trends in homolytic bond dissociation energies of five- and six-coordinate hydrides of Group 9 transition metals: Co, Rh, Ir." Journal of Physical Chemistry A 121, no. 9:1993-2000. PNNL-SA-122594. doi:10.1021/acs.jpca.6b11655
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

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
Schaef H.T., J.S. Loring, V.A. Glezakou, Q.R. Miller, J. Chen, A.T. Owen, and M. Lee, et al. 2015. "Competitive Sorption of CO2 and H2O in 2:1 Layer Phyllosilicates." Geochimica et Cosmochimica Acta 16. PNNL-SA-101900. doi:10.1016/j.gca.2015.03.027
Schwenzer B., L. Cosimbescu, V.A. Glezakou, A.J. Karkamkar, Z. Wang, and R.S. Weber. 2015. "Use of Solvatochromism to Assay Preferential Solvation of a Prototypic Catalytic Site." Topics in Catalysis 58, no. 4-6:258-270. PNNL-SA-101069. doi:10.1007/s11244-015-0367-z
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

Cantu Cantu D., B.P. McGrail, and V.A. Glezakou. 2014. "Formation mechanism of the secondary building unit in a chromium terephthalate metal-organic framework." Chemistry of Materials 26, no. 22:6401-6409. PNNL-SA-103317. doi:10.1021/cm5027859
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
Lee M., B.P. McGrail, and V.A. Glezakou. 2014. "Microstructural Response of Variably Hydrated Ca-Rich Montmorillonite to Supercritical CO2." Environmental Science & Technology 48, no. 15:8612-8619. PNNL-SA-99819. doi:10.1021/es5005889
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.
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
Schaef H.T., C.L. Davidson, A.T. Owen, Q.R. Miller, J.S. Loring, C.J. Thompson, and D.H. Bacon, et al. 2014. "CO2 Utilization and Storage in Shale Gas Reservoirs: Experimental Results and Economic Impacts." Energy Procedia 63. PNNL-SA-105772. doi:10.1016/j.egypro.2014.11.819

2013

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
Glezakou V.A., and B.P. McGrail. 2013. "Density functional simulations as a tool to probe molecular interactions in wet supercritical CO2." In Application of Molecular Modeling to Challenges in Clean Energy. ACS Symposium Series, edited by G Fitzgerald and N Govind. 31-49. Washington Dc: American Chemical Society. PNNL-SA-92743.
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
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., B.P. McGrail, and H.T. Schaef. 2012. "Molecular interactions of SO2 with carbonate minerals under co-sequestration conditions: a combined experimental and theoretical study." Geochimica et Cosmochimica Acta 92. PNNL-SA-83215. doi:10.1016/j.gca.2012.06.015
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
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
Windisch C.F., V.A. Glezakou, P.F. Martin, B.P. McGrail, and H.T. Schaef. 2012. "Raman Spectrum of Supercritical C18O2 and Re-Evaluation of the Fermi Resonance." Physical Chemistry Chemical Physics. PCCP 14, no. 8:2560-2566. PNNL-SA-79421. doi:10.1039/c1cp22349f

2011

Glezakou V.A., and W.A. De Jong. 2011. "Cluster-Models for Uranyl (VI) Adsorption on alpha-Alumina." Journal of Physical Chemistry A 115, no. 7:1257-1263. PNNL-SA-74630.

2010

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
Glezakou V.A., S.T. Elbert, S.S. 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, no. 33:8923-8931. PNNL-SA-73193.
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

Glezakou V.A., and P. Taylor. 2009. "On the electron affinity of B2." European Journal of Mass Spectrometry 15, no. 2:337-341. PNNL-SA-62678. doi:10.1255/ejms.988
Glezakou V.A., L.X. Dang, and B.P. McGrail. 2009. "Spontaneous activation of CO2 and possible corrosion pathways on the low-index Iron surface Fe (100)." Journal of Physical Chemistry C 113, no. 9:3691-3696. PNNL-SA-61914.
McGrail B.P., H.T. Schaef, V.A. Glezakou, L.X. Dang, and A.T. Owen. 2009. "Water Reactivity in the Liquid and Supercritical CO2 Phase: Has Half the Story Been Neglected?" Energy Procedia 1, no. 1:3415-3419. PNNL-SA-68583. doi:10.1016/j.egypro.2009.02.131

2007

Glezakou V.A., M. Dupuis, and C.J. Mundy. 2007. "Acid/base equilibria in clusters and their role in proton exchange membranes: Computational insight." Physical Chemistry Chemical Physics. PCCP 9, no. 43:5752-5760. PNNL-SA-55907. doi:10.1039/b709752b

2006

Dang L.X., G.K. Schenter, V.A. Glezakou, and J.L. Fulton. 2006. "Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+, and Cl- ions in solution." Journal of Physical Chemistry B 110, no. 47:23644-23654. PNNL-SA-51118.
Glezakou V.A., Y. Chen, J.L. Fulton, G.K. Schenter, and L.X. Dang. 2006. "Electronic Structure, Statistical Mechanical Simulations, and EXAFS Spectroscopy of Aqueous Potassium." Theoretical Chemistry Accounts 115, no. 2-3:86-99. PNNL-SA-45815. doi:10.1007/s00214-005-0054-4