Publications by authors named "Roger Rousseau"

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R
RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces.
Difan Zhang, Małgorzata Z Makoś, Roger Rousseau, Vassiliki-Alexandra Glezakou

J Chem Phys· October 2025

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Interactions of Polar and Nonpolar Groups of Alcohols in Zeolite Pores.
Ruixue Zhao, Sungmin Kim, Mal-Soon Lee, Benjamin A Jackson, Fuli Deng, Roger Rousseau

J Am Chem Soc· July 2025

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Computational Investigation of a CO Conversion Strategy via Diels-Alder Reaction in a Carbon Capture Solvent.
Difan Zhang, Melissa T Manetsch, Sarah I Allec, Loukas Kollias, Roger Rousseau

ACS Omega· June 2025

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Pairing a Global Optimization Algorithm with EXAFS to Characterize Lanthanide Structure in Solution.
Thomas J Summers, Difan Zhang, Josiane A Sobrinho, Ana de Bettencourt-Dias, Roger Rousseau

J Chem Inf Model· December 2024

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Correction to "Coordination Sphere of Lanthanide Aqua Ions Resolved with Ab Initio Molecular Dynamics and X-ray Absorption Spectroscopy".
Richard C Shiery, John L Fulton, Mahalingam Balasubramanian, Manh-Thuong Nguyen, Jun-Bo Lu, Roger Rousseau

Inorg Chem· July 2024

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A US perspective on closing the carbon cycle to defossilize difficult-to-electrify segments of our economy.
Wendy J Shaw, Michelle K Kidder, Simon R Bare, Massimiliano Delferro, James R Morris, Roger Rousseau

Nat Rev Chem· May 2024

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Dynamic Copper Site Redispersion through Atom Trapping in Zeolite Defects.
Stephen C Purdy, Gregory Collinge, Junyan Zhang, Shivangi N Borate, Kinga A Unocic, Roger Rousseau

J Am Chem Soc· March 2024

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Proton Relay for the Rate Enhancement of Electrochemical Hydrogen Reactions at Heterogeneous Interfaces.
Yang Qiu, Debmalya Ray, Litao Yan, Xiaohong Li, Miao Song, Roger Rousseau

J Am Chem Soc· December 2023

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Toward Self-Healing Concrete Infrastructure: Review of Experiments and Simulations across Scales.
Manh-Thuong Nguyen, Carlos A Fernandez, Md Mostofa Haider, Kung-Hui Chu, Guoqing Jian, Roger Rousseau

Chem Rev· September 2023

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Self-Organization of 1-Propanol at H-ZSM-5 Brønsted Acid Sites.
Sungmin Kim, Mal-Soon Lee, Donald M Camaioni, Oliver Y Gutiérrez, Vassiliki-Alexandra Glezakou, Roger Rousseau

JACS Au· September 2023

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Enhancing CO Transport Across a PEEK-Ionene Membrane and Water-Lean Solvent Interface.
Eric D Walter, Difan Zhang, Ying Chen, Kee Sung Han, J David Bazak, Roger Rousseau

ChemSusChem· July 2023

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Dynamic Evolution of Palladium Single Atoms on Anatase Titania Support Determines the Reverse Water-Gas Shift Activity.
Linxiao Chen, Sarah I Allec, Manh-Thuong Nguyen, Libor Kovarik, Adam S Hoffman, Roger Rousseau

J Am Chem Soc· May 2023

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Introduction: Self-Healing in Chemical Systems.
Vassiliki-Alexandra Glezakou, Roger Rousseau, Tong Lin

Chem Rev· January 2023

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Modeling Absolute Redox Potentials of Ferrocene in the Condensed Phase.
Małgorzata Zofia Makoś, Pradeep Kumar Gurunathan, Simone Raugei, Karol Kowalski, Vassiliki-Alexandra Glezakou, Roger Rousseau

J Phys Chem Lett· October 2022

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Understanding Metal-Organic Framework Nucleation from a Solution with Evolving Graphs.
Loukas Kollias, Roger Rousseau, Vassiliki-Alexandra Glezakou, Matteo Salvalaglio

J Am Chem Soc· June 2022

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Tuning the Charge and Hydrophobicity of Graphene Oxide Membranes by Functionalization with Ionic Liquids at Epoxide Sites.
Shuai Tan, Difan Zhang, Manh-Thuong Nguyen, Vaithiyalingam Shutthanandan, Tamas Varga, Roger Rousseau

ACS Appl Mater Interfaces· April 2022

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Advanced Theory and Simulation to Guide the Development of CO Capture Solvents.
Loukas Kollias, Difan Zhang, Sarah I Allec, Manh-Thuong Nguyen, Mal-Soon Lee, Roger Rousseau

ACS Omega· April 2022

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Understanding Adsorption of Organics on Pt(111) in the Aqueous Phase: Insights from DFT Based Implicit Solvent and Statistical Thermodynamics Models.
Gabriel A Bramley, Manh-Thuong Nguyen, Vassiliki-Alexandra Glezakou, Roger Rousseau, Chris-Kriton Skylaris

J Chem Theory Comput· March 2022

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Amphilic Water-Lean Carbon Capture Solvent Wetting Behavior through Decomposition by Stainless-Steel Interfaces.
Manh-Thuong Nguyen, Katarzyna Grubel, Difan Zhang, Phillip K Koech, Deepika Malhotra, Roger Rousseau

ChemSusChem· December 2021

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Actinide Molten Salts: A Machine-Learning Potential Molecular Dynamics Study.
Manh-Thuong Nguyen, Roger Rousseau, Patricia D Paviet, Vassiliki-Alexandra Glezakou

ACS Appl Mater Interfaces· November 2021

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Surface Density Dependent Catalytic Activity of Single Palladium Atoms Supported on Ceria*.
Yongseon Kim, Greg Collinge, Mal-Soon Lee, Konstantin Khivantsev, Sung June Cho, Roger Rousseau

Angew Chem Int Ed Engl· October 2021

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Activity of Cu-Al-Oxo Extra-Framework Clusters for Selective Methane Oxidation on Cu-Exchanged Zeolites.
Insu Lee, Mal-Soon Lee, Lei Tao, Takaaki Ikuno, Rachit Khare, Roger Rousseau

JACS Au· September 2021

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The role of sub-surface hydrogen on CO reduction and dynamics on Ni(110): An ab initio molecular dynamics study.
Sarah I Allec, Manh-Thuong Nguyen, Roger Rousseau, Vassiliki-Alexandra Glezakou

J Chem Phys· July 2021

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Graphene Oxide as a Pb(II) Separation Medium: Has Part of the Story Been Overlooked?
Manh-Thuong Nguyen, Jun Zhang, Venkateshkumar Prabhakaran, Shuai Tan, Eric T Baxter, Roger Rousseau

JACS Au· June 2021

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Binding and stability of MgO monomers on anatase TiO(101).
Nassar Doudin, Greg Collinge, Rudradatt R Persaud, Pradeep Kumar Gurunathan, Mal-Soon Lee, Roger Rousseau

J Chem Phys· May 2021

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