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]

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]

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]

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]

Vergadou, N., Molecular simulation of ionic liquids: Complex dynamics and structure Volume 219, Pages: 297-312, 2017 [doi]

Economou, I.G., Krokidas, P., Michalis, V.K., Moultos, O.A., Tsimpanogiannis, I.N. and Vergadou, N., The role of molecular thermodynamics in developing industrial processes and novel products that meet the needs for a sustainable future Pages: 635-660, 2017 [doi]

Vergadou, N., Androulaki, E. and Economou, I.G., Molecular Simulation Methods for CO2 Capture and Gas Separation With Emphasis to Ionic Liquids Taylor and Francis, Pages: 79-111, 2017 [doi]

Vergadou, N., Androulaki, E., Hill, J.-R. and Economou, I.G., Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field Physical Chemistry Chemical Physics, Volume 18, Pages: 6850-6860, 2016 [doi]

Kritikos, G., Vergadou, N. and Economou, I.G., Molecular Dynamics Simulation of Highly Confined Glassy Ionic Liquids Journal of Physical Chemistry C, Volume 120, Pages: 1013-1024, 2016 [doi]


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