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A grand canonical study of the potential dependence of nitrate adsorption and dissociation across metals and dilute alloys

https://doi.org/10.1038/s42004-025-01579-y

Sweeney, Dean_M; Tran, Bolton; Goldsmith, Bryan_R (June 2025, Communications Chemistry)
Tuning partial charges of alkyl alcohols to improve simulated fluid properties

https://doi.org/10.1063/5.0263316

Long, Elizabeth; Tran, Bolton; Milner, Scott T (April 2025, The Journal of Chemical Physics)

Standard simulation interaction parameters sometimes predict liquid properties at variance with experiment, especially for polar liquids. In this work, we systematically scaled the partial charges of three alkyl alcohols to evaluate whether adjusting the partial charges, and thus the electrostatic interactions, can improve agreement with experimental values of key liquid properties, including the dielectric constant, vapor pressure, density, and self-diffusion coefficient. Changing the partial charges also affects liquid structures, which are evaluated through a hydrogen bond analysis. We found that modest adjustment factors applied to all partial charges improve values for computed properties, but too large an adjustment causes string-like aggregation of molecular dipoles and inhibits system dynamics.
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Free, publicly-accessible full text available April 21, 2026
Synergistic effects in organic mixtures for enhanced catalytic hydrogenation and hydrodeoxygenation

https://doi.org/10.1016/j.checat.2024.101135

Mathanker, Ankit; Halarnkar, Sahil; Tran, Bolton; Singh, Nirala; Goldsmith, Bryan R (December 2024, Chem Catalysis)

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Sensitivity Analysis of Electrochemical Double Layer Approximations on Electrokinetic Predictions: Case Study for CO Reduction on Copper

https://doi.org/10.1021/acs.jpcc.4c01457

Wong, Andrew Jark-Wah; Tran, Bolton; Agrawal, Naveen; Goldsmith, Bryan R; Janik, Michael J (July 2024, The Journal of Physical Chemistry C)

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Negative Dielectric Constant of Water at a Metal Interface

https://doi.org/10.1103/physrevlett.131.248001

Tran, Bolton; Zhou, Yuxing; Janik, Michael J; Milner, Scott T (December 2023, Physical Review Letters)

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Kinetics of Acid-Catalyzed Dehydration of Alcohols in Mixed Solvent Modeled by Multiscale DFT/MD

https://doi.org/10.1021/acscatal.2c03978

Tran, Bolton; Milner, Scott T.; Janik, Michael J. (November 2022, ACS Catalysis)

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Hydrogen Bond Thermodynamics in Aqueous Acid Solutions: A Combined DFT and Classical Force-Field Approach

https://doi.org/10.1021/acs.jpca.2c04124

Tran, Bolton; Cai, Yusheng; Janik, Michael J.; Milner, Scott T. (October 2022, The Journal of Physical Chemistry A)

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