Caitlin G. Bresnahan

United States Army Corps of Engineers — United States

Physics and Astronomy · Physical Sciences

8h-index282citations27works1.62yr avg
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Research Topics

Spectroscopy and Quantum Chemical Studies(5), Advanced Chemical Physics Studies(4), Carbohydrate Chemistry and Synthesis(4), Metal-Organic Frameworks: Synthesis and Applications(3), Fluorine in Organic Chemistry(3)

Publications27 total

Oxidation <i>vs.</i> agglomeration: impact of graphene oxidation on self-interactions and PFAS capture
Environmental Science Nano·2025
Competitive Adsorption of Exhaust Gases in the Covalent Organic Framework DAAQ-TFP from Molecular Modeling
Langmuir·2025
Author response for "Impacts of Pore Size in Binding Dynamics of Per-and Polyfluoroalkyl Substances (PFAS) on Modified Graphene Materials"
2025
Author response for "Pore size effects upon adsorption of PFAS in covalent organic frameworks: molecular dynamics study"
2025
Bromo-Substituted Phenylbenzothiazole Cyclometalating Ligands for the Development of Reverse Saturable Absorption Materials
Inorganic Chemistry·2025· 2 citedOpen Access
A molecular dynamics investigation into manipulating graphene flake spacing for increased selectivity towards short chain PFAS capture
Chemosphere·2025· 5 cited
Impacts of pore size in binding dynamics of per- and polyfluoroalkyl substances (PFAS) on modified graphene materials
Environmental Science Advances·2025· 1 citedOpen Access
Pore size effects upon adsorption of PFAS in covalent organic frameworks: molecular dynamics study
Environmental Science Advances·2025· 5 citedOpen Access
Exploration of functionalizing graphene and the subsequent impact on PFAS adsorption capabilities via molecular dynamics
Chemosphere·2023· 19 cited
Emerging Materials and Environment: A Brief Introduction
Challenges and advances in computational chemistry and physics·2023· 1 cited
Electrochemically Induced Conformational Change of Di‐Boronic Acid‐Functionalized Ferrocene for Direct Solid‐State Monitoring of Aqueous Fluoride Ions
Advanced Functional Materials·2023· 9 cited
Density functional theory explorations of parathion and paraoxon hydrolysis as a function of the underlying alkaline environment
Environmental Science Processes & Impacts·2022· 4 cited
Introductory Roadmap to Current Reactive Force-Field Methodologies
2021· 2 citedOpen Access
Toward Rational Design of Electrogenerated Molecularly Imprinted Polymers (eMIPs): Maximizing Monomer/Template Affinity
ACS Applied Polymer Materials·2021· 24 cited
Rationally Designed Molecularly Imprinted Polymers for Trace Electroanalysis of Environmental Micropollutants
ECS Meeting Abstracts·2021
Adventures in DFTB: Toward an Automatic Parameterization Scheme
Journal of Chemical Theory and Computation·2020· 6 cited
Ion Pairing in HCl–Water Clusters: From Electronic Structure Investigations to Multiconfigurational Force-Field Development
The Journal of Physical Chemistry A·2019· 6 citedOpen Access
Modeling Chemical Reactivity in Aqueous and Organic Systems: From Electronic Structure Methods to Force Field Development
2019Open Access
Mechanistic Perspectives in the Regioselective Indole Addition to Unsymmetrical Silyloxyallyl Cations
The Journal of Organic Chemistry·2019· 5 citedOpen Access
Cyclic Changes in Active Site Polarization and Dynamics Drive the “Ping-pong” Kinetics in NRH:Quinone Oxidoreductase 2: An Insight from QM/MM Simulations
ACS Catalysis·2018· 12 citedOpen Access
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Frequent Co-authors

Manoj K. Shukla(12), Timothy C. Schutt(11), Revati Kumar(7), Glen R. Jenness(5), Timothy C. Ricard(5), Mark Spell(4), Kristina Deveaux(4), Justin R. Ragains(4), Bradley L. Bernard(3), William Sheffield(3), P. U. Ashvin Iresh Fernando(3), Matthew W. Glasscott(2), Gilbert K. Kosgei(2), Jared S. Cobb(2), Lee C. Moores(2), Clorice R. Reinhardt(2), Sudeep Bhattacharyya(2), Anne Milet(2), Harley R. McAlexander(2), Erik M. Alberts(1)