Staff information

PNNL Publications

2022

• Driscoll D.M., R.C. Shiery, N.L. DAnnunzio, D. Boglaienko, M. Balasubramanian, T.G. Levitskaia, and C.I. Pearce, et al. 2022. "Water defect stabilizes Bi3+ lone-pair electronic state leading to an unusual aqueous hydration structure." Inorganic Chemistry 61, no. 38:14987-14996. PNNL-SA-170091. doi:10.1021/acs.inorgchem.2c01693

2021

• Nguyen M., J. Zhang, D. Cantu Cantu, R.J. Rousseau, and V. Glezakou. 2021. "Tailored computational approaches to interrogate heavy element chemistry and structure in condensed phase." In Rare Earth Elements and Actinides: Progress in Computational Science Applications. ACS Symposium Series, edited by D.A. Penchoff, T.L. Windus and C.C. Peterson. 219-245. Washington Dc:American Chemical Society. PNNL-SA-169323.

2020

• 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 22, no. 34:19009-19021. PNNL-SA-153262. doi:10.1039/D0CP03503C
• Cantu Cantu D., D. Malhotra, M. Nguyen, P.K. Koech, D. Zhang, V. Glezakou, and R.J. Rousseau, et al. 2020. "Molecular-Level Overhaul of y-Aminopropyl Aminosilicone/Triethylene Glycol Post-Combustion CO2-Capture Solvents." ChemSusChem 13, no. 13:3429-3438. PNNL-SA-152126. doi:10.1002/cssc.202000724
• 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

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
• 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
• 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

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
• 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

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., 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

• 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." The Journal of Physical Chemistry Letters 7, no. 9:1646-1652. PNNL-SA-114453. doi:10.1021/acs.jpclett.6b00395
• 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.
• 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

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
• 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