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List of works by Othonas Moultos

Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n-Hexane, n-Decane, n-Hexadecane, Cyclohexane, and Squalane.

scientific article published on 12 December 2016

Atomistic molecular dynamics simulations of CO₂ diffusivity in H₂O for a wide range of temperatures and pressures

scientific article

Brownian dynamics simulations on the self-assembly behavior of AB hybrid dendritic-star copolymers

scientific article published on 15 December 2010

Effect of Water Content on Thermodynamic Properties of Compressed Hydrogen

scientific article published on 13 May 2021

Electro-osmotic Drag and Thermodynamic Properties of Water in Hydrated Nafion Membranes from Molecular Dynamics

scientific article published on 12 May 2022

Entropic effects, shape, and size of mixed micelles formed by copolymers with complex architectures

scientific article published on 20 November 2015

Finite-Size Effects of Binary Mutual Diffusion Coefficients from Molecular Dynamics.

scientific article

Gaussian-Charge Polarizable and Nonpolarizable Models for CO2.

scientific article published on 20 January 2016

Gibbs Ensemble Monte Carlo Simulation of Fluids in Confinement: Relation between the Differential and Integral Pressures

scientific article published on 09 February 2020

In Silico Screening of Metal-Organic Frameworks for Adsorption-Driven Heat Pumps and Chillers

scientific article published on 01 August 2018

Inclusion Complexation of Organic Micropollutants with β-Cyclodextrin

scientific article published on 05 February 2020

Is Stokes-Einstein relation valid for the description of intra-diffusivity of hydrogen and oxygen in liquid water?

scientific article published in 2022

Molecular simulation of thermodynamic and transport properties for the H2O+NaCl system

scientific article

Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling

scientific article published on 12 February 2020

Multiple linear regression and thermodynamic fluctuations are equivalent for computing thermodynamic derivatives from molecular simulation

scientific article published in November 2020

New Features of the Open Source Monte Carlo Software Brick-CFCMC: Thermodynamic Integration and Hybrid Trial Moves

scientific article published in 2021

OCTP: A Tool for On-the-Fly Calculation of Transport Properties of Fluids with the Order- n Algorithm in LAMMPS

scientific article published on 21 February 2019

On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations

scientific article published on 01 January 2020

Optimizing Non-bonded Interactions of the OPLS Force Field for Aqueous Solutions of Carbohydrates: How to Capture Both Thermodynamics and Dynamics

article

Reversible Hydrogen Storage in Metal-Decorated Honeycomb Borophene Oxide

scientific article published on 30 August 2021

Shear Viscosity Computed from the Finite-Size Effects of Self-Diffusivity in Equilibrium Molecular Dynamics

scientific article published on 23 October 2018

Solubilities and Transport Properties of CO<sub>2</sub>, Oxalic Acid, and Formic Acid in Mixed Solvents Composed of Deep Eutectic Solvents, Methanol, and Propylene Carbonate

scientific article published on 04 May 2022

Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software

scientific article published in 2023

Structural, Thermodynamic, and Transport Properties of Aqueous Reline and Ethaline Solutions from Molecular Dynamics Simulations

scientific article published on 12 December 2019

System-size corrections for self-diffusion coefficients calculated from molecular dynamics simulations: The case of CO2, n-alkanes, and poly(ethylene glycol) dimethyl ethers.

scientific article published in August 2016

Thermodynamic and Transport Properties of H2O + NaCl from Polarizable Force Fields.

scientific article published in August 2015

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