Santanu Roy R&D Staff Member Contact roys@ornl.gov | 865.574.6142 All Publications Synergistic Assembly of Charged Oligomers and Amino Acids at the Air–Water Interface: An Avenue toward Surface-Directed CO2 Capture Tracing mechanistic pathways and reaction kinetics toward equilibrium in reactive molten salts An ab initio free energy study of the reaction mechanism and rate-limiting steps of CO2 capture by aqueous glycine Multiobjective Hyperparameter Optimization for Deep Learning Interatomic Potential Training Using NSGA-II... Chemical Feedback in the Self-Assembly and Function of Air–Liquid Interfaces: Insight into the Bottlenecks of CO 2 Direct Air Capture Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt... Nucleation Rate Theory for Coordination Number: Elucidating Water-Mediated Formation of a Zigzag Na2SO4 Morphology Complete Description of the LaCl3–NaCl Melt Structure and the Concept of a Spacer Salt That Causes Structural Heterogeneity A Holistic Approach for Elucidating Local Structure, Dynamics, and Speciation in Molten Salts with High Structural Disorder X-ray scattering reveals ion clustering of dilute chromium species in molten chloride medium... Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and Ab Initio Molecular Dynamics Comparison of fixed charge and polarizable models for predicting the structural, thermodynamic, and transport properties of m... A Molecular-Scale Approach to Rare-Earth Beneficiation: Thinking Small to Avoid Large Losses Structure and Dynamics of the Molten Alkali-Chloride Salts from an X-ray, Simulation, and Rate Theory Perspective... Hydration Structure and Water Exchange Kinetics at Xenotime–water Interfaces: Implications for Rare Earth Minerals Separati... Molecular Recognition at Mineral Interfaces: Implications for the Beneficiation of Rare Earth Ores Temperature Dependence of Short and Intermediate Range Order in Molten MgCl 2 and Its Mixture with KCl... Connections between the Speciation and Solubility of Ni(II) and Co(II) in Molten ZnCl2... Elucidating Ionic Correlations Beyond Simple Charge Alternation in Molten MgCl 2 –KCl Mixtures... Enhancing selectivity of cation exchange with anion receptors Finding Order in the Disordered Hydration Shell of Rapidly Exchanging Water Molecules around the Heaviest Alkali Cs + and Fr ... Influence of a Pre‐organized N‐Donor Group on the Coordination of Trivalent Actinides and Lanthanides by an Aminopolycarb... Mineral–Water Interface Structure of Xenotime (YPO4) {100}... Influence of a Heterocyclic Nitrogen-Donor Group on the Coordination of Trivalent Actinides and Lanthanides by Aminopolycarbo... Key Links Curriculum Vitae ORCID https://scholar.google.com/citations?user=1V6ACgUAAAAJ&hl=en Organizations Physical Sciences Directorate Chemical Sciences Division Separations and Polymer Chemistry Section Carbon and Composites Group
