| Molecular modeling investigations of sorption and diffusion of small molecules in Glassy polymers N Vergadou, DN Theodorou Membranes 9 (8), 98, 2019 | 67 | 2019 |
| Thermophysical properties of imidazolium tricyanomethanide ionic liquids: experiments and molecular simulation LF Zubeir, MAA Rocha, N Vergadou, WMA Weggemans, LD Peristeras, ... Physical Chemistry Chemical Physics 18 (33), 23121-23138, 2016 | 42 | 2016 |
| Coarse graining using pretabulated potentials: Liquid benzene N Zacharopoulos, N Vergadou, DN Theodorou The Journal of chemical physics 122 (24), 244111, 2005 | 37 | 2005 |
| Molecular dynamics simulation of highly confined glassy ionic liquids G Kritikos, N Vergadou, IG Economou The Journal of Physical Chemistry C 120 (2), 1013-1024, 2016 | 32 | 2016 |
| Structure, thermodynamic and transport properties of imidazolium-based bis (trifluoromethylsulfonyl) imide ionic liquids from molecular dynamics simulations E Androulaki, N Vergadou, J Ramos, IG Economou Molecular Physics 110 (11-12), 1139-1152, 2012 | 31 | 2012 |
| Molecular Simulations and Mechanistic Analysis of the Effect of CO2 Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene E Ricci, N Vergadou, GG Vogiatzis, MG De Angelis, DN Theodorou Macromolecules 53 (10), 3669-3689, 2020 | 25 | 2020 |
| Molecular simulations of imidazolium-based tricyanomethanide ionic liquids using an optimized classical force field N Vergadou, E Androulaki, JR Hill, IG Economou Physical Chemistry Chemical Physics 18 (9), 6850-6860, 2016 | 22 | 2016 |
| Analysis of the heterogeneous dynamics of imidazolium-based [Tf2N−] ionic liquids using molecular simulation E Androulaki, N Vergadou, IG Economou Molecular Physics 112 (20), 2694-2706, 2014 | 20 | 2014 |
| Integrating Machine Learning in the Coarse-Grained Molecular Simulation of Polymers E Ricci, N Vergadou The Journal of Physical Chemistry B, 2023 | 8 | 2023 |
| Developing Machine-Learned Potentials for Coarse-Grained Molecular Simulations: Challenges and Pitfalls E Ricci, G Giannakopoulos, V Karkaletsis, DN Theodorou, N Vergadou Proceedings of the 12th Hellenic Conference on Artificial Intelligence, 1-6, 2022 | 8 | 2022 |
| A.; Peristeras, LD; Schulz, PS; Economou, IG; Kroon, MC Thermophysical Properties of Imidazolium Tricyanomethanide Ionic Liquids: Experiments and Molecular Simulation LF Zubeir, MAA Rocha, N Vergadou, WM Weggemans Phys. Chem. Chem. Phys 18 (33), 23121, 2016 | 8 | 2016 |
| Investigation of Machine Learning-based Coarse-Grained Mapping Schemes for Organic Molecules D Nasikas, E Ricci, G Giannakopoulos, V Karkaletsis, DN Theodorou, ... Proceedings of the 12th Hellenic Conference on Artificial Intelligence, 1-8, 2022 | 3 | 2022 |
| Molecular simulation methods for CO2 capture and gas separation with emphasis on ionic liquids N Vergadou, E Androulaki, IG Economou Process Systems and Materials for CO2 Capture: Modelling, Design, Control …, 2017 | 3 | 2017 |
| Elucidation of the binding mechanism of renin using a wide array of computational techniques and biological assays H Tzoupis, G Leonis, A Avramopoulos, H Reis, Ż Czyżnikowska, S Zerva, ... Journal of Molecular Graphics and Modelling 62, 138-149, 2015 | 3 | 2015 |
| Molecular Simulation of Ionic Liquids: Complex Dynamics and Structure N Vergadou Workshop Thales Algebraic Modeling of Topological and Computational …, 2015 | 3 | 2015 |
| The role of molecular thermodynamics in developing industrial processes and novel products that meet the needs for a sustainable future IG Economou, P Krokidas, VK Michalis, OA Moultos, IN Tsimpanogiannis, ... The Water–Food–Energy Nexus, 635-660, 2017 | 1 | 2017 |
| Ionic Liquids in Carbon Capture GE Romanos, N Vergadou, IG Economou Sustainable Carbon Capture, 73-141, 2022 | | 2022 |
| Molecular Simulation of CO2 Sorption Effects on Structure and Local Dynamics of Polystyrene Melts E Ricci, N Vergadou, GG Vogiatzis, MG De Angelis, DN Theodorou 2020 Virtual AIChE Annual Meeting, 2020 | | 2020 |
| Molecular Simulations and Mechanistic Analysis of the Effect of CO₂ Sorption on Thermodynamics, Structure, and Local Dynamics of Molten Atactic Polystyrene E Ricci, N Vergadou, GG Vogiatzis, MG De Angelis, DN Theodorou | | 2020 |
| Microscopic diffusion mechanism of CO 2 in a glassy amorphous polymer matrix N Vergadou, DN Theodorou | | 2009 |
Doros TheodorouProfessor of Chemical Engineering, National Technical University of AthensVerified email at central.ntua.gr
