Publications
Computational chemistry papers I have written and contributed to.
Showing all tags15/15 selected
Preview coming soon
Aminopolycarboxylates in Trivalent f-Element Separations
Improving the Theoretical Description of Ln(III)/An(III) Separation with Phosphinic Acid Ligands: A Benchmarking Study of Structure and Selectivity
Interfacial Acidity on the Strontium Titanate Surface: A Scaling Paradigm and the Role of the Hydrogen Bond
Redox Potential as a Predictor of Polyethylene Branching Using Nickel alpha-Diimine Catalysts
A Mechanistic Study of Microstructure Modulation in Olefin Polymerizations Using a Redox-Active Ni(II) alpha-Diimine Catalyst
A Molecular-Scale Approach to Rare-Earth Beneficiation: Thinking Small to Avoid Large Losses
Atomic-Level Structural Dynamics of Polyoxoniobates during DMMP Decomposition
Computational Investigations at the Gas-Surface Interface: Organic Surface Oxidation and Hydrolysis of Chemical Warfare Agents and Simulants
Systematic Investigation of the Excited-State Properties of Anthracene-Dicarboxylic Acids
Journal of Photochemistry and Photobiology A: Chemistry (2017)
Bottlebrush Polymer Synthesis by Ring-Opening Metathesis Polymerization: The Significance of the Anchor Group
Heterogeneous Chemistry and Reaction Dynamics of the Atmospheric Oxidants, O3, NO3, and OH, on Organic Surfaces
Reaction Mechanism of Nerve-Agent Hydrolysis with the Cs8Nb6O19 Lindqvist Hexaniobate Catalyst
A Theoretical Study of the Ozonolysis of C60: Primary Ozonide Formation, Dissociation, and Multiple Ozone Additions
