Othonas A. Moultos

Delft, ZH 2628CN, Netherlands

Last Updated: 09/26/2026

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Found 53 publications

Evaluating Molecular Representations for Predicting Cyclodextrin-PFAS Binding Energy with Machine Learning: Domain Transfer and Data Limitations.

Evaluating Molecular Representations for Predicting Cyclodextrin-PFAS Binding Energy with Machine Learning: Domain Transfer and Data Limitations.

Journal: Journal of chemical information and modeling

Published: June 26, 2026

Inclusion Complexation of Native and Functionalized α-, β-, and γ-Cyclodextrins with PFAS: An Experimental and Molecular Simulation Study.

Inclusion Complexation of Native and Functionalized α-, β-, and γ-Cyclodextrins with PFAS: An Experimental and Molecular Simulation Study.

Journal: The journal of physical chemistry. B

Published: May 01, 2026

Electrical Conductivity Differences between Experiments and Classical Simulations Reveal Self-Diffusion Coefficients and Ion Lifetimes of Hydroxide and Hydronium in Aqueous Solutions.

Electrical Conductivity Differences between Experiments and Classical Simulations Reveal Self-Diffusion Coefficients and Ion Lifetimes of Hydroxide and Hydronium in Aqueous Solutions.

Journal: The journal of physical chemistry. B

Published: January 20, 2026

Molecular Simulation of Hydrogen Systems: From Properties and Methods to Applications and Future Directions.

Molecular Simulation of Hydrogen Systems: From Properties and Methods to Applications and Future Directions.

Journal: Chemical reviews

Published: December 10, 2025

From Grotthuss Transfer to Conductivity: Machine Learning Molecular Dynamics of Aqueous KOH.

From Grotthuss Transfer to Conductivity: Machine Learning Molecular Dynamics of Aqueous KOH.

Journal: The journal of physical chemistry. B

Published: June 09, 2025

Novel pseudo-hexagonal montmorillonite model and microsecond MD simulations of hydrate formation in mixed clay sediments with surface defects.

Novel pseudo-hexagonal montmorillonite model and microsecond MD simulations of hydrate formation in mixed clay sediments with surface defects.

Journal: The Journal of chemical physics

Published: August 27, 2024

Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study.

Effect of dissolved KOH and NaCl on the solubility of water in hydrogen: A Monte Carlo simulation study.

Journal: The Journal of chemical physics

Published: May 29, 2024

Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields.

Accurate Free Energies of Aqueous Electrolyte Solutions from Molecular Simulations with Non-polarizable Force Fields.

Journal: The journal of physical chemistry letters

Published: April 18, 2024

Mutual Diffusivities of Mixtures of Carbon Dioxide and Hydrogen and Their Solubilities in Brine: Insight from Molecular Simulations.

Mutual Diffusivities of Mixtures of Carbon Dioxide and Hydrogen and Their Solubilities in Brine: Insight from Molecular Simulations.

Journal: Industrial & engineering chemistry research

Published: March 21, 2024

Ultrasound enhanced diffusion in hydrogels: An experimental and non-equilibrium molecular dynamics study.

Ultrasound enhanced diffusion in hydrogels: An experimental and non-equilibrium molecular dynamics study.

Journal: The Journal of chemical physics

Published: February 02, 2024

Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement.

Diffusivity of CO2 in H2O: A Review of Experimental Studies and Molecular Simulations in the Bulk and in Confinement.

Journal: Journal of chemical and engineering data

Published: December 27, 2023

Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method.

Calculating Thermodynamic Factors for Diffusion Using the Continuous Fractional Component Monte Carlo Method.

Journal: Journal of chemical theory and computation

Published: December 19, 2023

Showing 1-12 of 53

Last Updated: 09/26/2026