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Romanos, G., Vergadou, N. and Economou, I.G., Ionic Liquids in Carbon Capture CRC Press, Pages: 73-141, 2022 [doi]

Ricci, Eleonora, Giannakopoulos, George, Karkaletsis, Vangelis, Theodorou, Doros N. and Vergadou, Niki, Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls Article Number: 51, 2022 [doi]

Nasikas, Dimitris, Ricci, Eleonora, Giannakopoulos, George, Karkaletsis, Vangelis, Theodorou, Doros N. and Vergadou, Niki, Investigation of Machine Learning-Based Coarse-Grained Mapping Schemes for Organic Molecules Article Number: 51, 2022 [doi]

Papavasileiou, K.D., Peristeras, L.D., Bick, A. and Economou, I.G., Molecular Dynamics Simulation of the n-Octacosane-Water Mixture Confined in Graphene Mesopores: Comparison of Atomistic and Coarse-Grained Calculations and the Effect of Catalyst Nanoparticle Energy and Fuels, Volume 35, Pages: 4313–4332, 2021 [doi]

Mavrantzas, V.G., Peristeras, L.D. and Baig, C., Special Issue on ?Monte Carlo Simulation of Soft Matter Systems? EDITORIAL Frontiers in Physics, Volume 9, 2021 [doi]

Papavasileiou, K.D., Peristeras, L.D., Chen, J., van der Laan, G.P., Rudra, I., Kalantar, A. and Economou, I.G., Molecular dynamics simulation of the n-octacosane-water mixture confined in hydrophilic and hydrophobic mesopores: The effect of oxygenates Fluid Phase Equilibria, Volume 526, 2020 [doi]

Ricci, E., Vergadou, N., Vogiatzis, G.G., De Angelis, M.G. and Theodorou, D.N., Molecular Simulations and Mechanistic Analysis of the Effect of CO2Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene Macromolecules, Volume 53, Pages: 3669-3689, 2020 [doi]

Papavasileiou, Konstantinos D., Peristeras, Loukas D., Bick, Andreas and Economou, Ioannis G., Molecular Dynamics Simulation of Pure textitn -Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields The Journal of Physical Chemistry B, Volume 123, Pages: 6229–6243, 2019 [doi]

Papavasileiou, K.D., Peristeras, L.D., Bick, A. and Economou, I.G., Molecular Dynamics Simulation of Pure n-Alkanes and Their Mixtures at Elevated Temperatures Using Atomistic and Coarse-Grained Force Fields Journal of Physical Chemistry B, Volume 123, Pages: 6229-6243, 2019 [doi]

Vergadou, N. and Theodorou, D.N., Molecular modeling investigations of sorption and diffusion of small molecules in Glassy polymers Membranes, Volume 9, Article Number: 98, 2019 [doi]

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Disclaimer: Publications of the group count all publications involving group members, including those authored when members were working in other Institutions (i.e. without INN affiliation). We apologize for this inconvenience due to method used to find group publications, and declare that the group has no claims over publications involving non-INN affiliations.

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