Select Publications
Preprints
, 2025, Metal-Dependant Structural Families of Aminomethylphosphonic Acid Assemblies Differentiated by Ion Mobility Mass Spectrometry and Density Functional Theory, http://dx.doi.org/10.26434/chemrxiv-2025-t6317
, 2023, Binding of Per- and Polyfluoroalkyl Substances to β-Lactoglobulin from Bovine Milk, http://dx.doi.org/10.26434/chemrxiv-2023-ncx12-v2
, 2023, Binding of Per- and Polyfluoroalkyl Substances to β-Lactoglobulin from Bovine Milk, http://dx.doi.org/10.26434/chemrxiv-2023-ncx12
, 2023, Molecular Geometries and Vibrational Contributions to Reaction Thermochemistry Are Surprisingly Insensitive to Choice of Basis Set, http://dx.doi.org/10.26434/chemrxiv-2023-r0phz
, 2022, Predicting Solvent Effects on SN2 Reaction Rates – Comparison of QM/MM, Implicit and MM Explicit Solvent Models, http://dx.doi.org/10.26434/chemrxiv-2022-qzpv9
, 2021, Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions, http://dx.doi.org/10.26434/chemrxiv.14745510.v1
, 2021, Machine Learning Assisted Free Energy Simulation of Solution–Phase and Enzyme Reactions, http://dx.doi.org/10.26434/chemrxiv.14745510
, 2019, Photoinduced Proton Transfer Reactions for Mild O-H Functionalization Reactions of Unreactive Alcohols, http://dx.doi.org/10.26434/chemrxiv.10317947.v1
, 2019, Photoinduced Proton Transfer Reactions for Mild O-H Functionalization Reactions of Unreactive Alcohols, http://dx.doi.org/10.26434/chemrxiv.10317947
, 2019, Halide Anion Activated Reactions of Michael Acceptors with Tropylium Ion, http://dx.doi.org/10.26434/chemrxiv.9639227
, 2019, Halide Anion Activated Reactions of Michael Acceptors with Tropylium Ion, http://dx.doi.org/10.26434/chemrxiv.9639227.v1
, 2019, Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. II. Recalibrating Semi-Empirical Parameters with Force Matching, http://dx.doi.org/10.26434/chemrxiv.8869412.v1
, 2018, Iron-Catalyzed C—H Insertions: Organometallic and Enzymatic Carbene Transfer Reactions, http://dx.doi.org/10.26434/chemrxiv.6011096.v1
, 2018, Iron-Catalyzed C—H Insertions: Organometallic and Enzymatic Carbene Transfer Reactions, http://dx.doi.org/10.26434/chemrxiv.6011096
, 2017, Eigenvector Centrality Distribution for Characterization of Protein Allosteric Pathways, http://dx.doi.org/10.48550/arxiv.1706.02327