| Water adsorption behaviour of CAU-10-H: a thorough investigation of its structure–property relationships D Fröhlich, E Pantatosaki, PD Kolokathis, K Markey, H Reinsch, ... Journal of Materials Chemistry A 4 (30), 11859-11869, 2016 | 200 | 2016 |
| Molecular dynamics phenomena of water in the metalorganic framework MIL-100 (Al), as revealed by pulsed field gradient NMR and atomistic simulation T Splith, E Pantatosaki, PD Kolokathis, D Fröhlich, K Zhang, G Füldner, ... The Journal of Physical Chemistry C 121 (33), 18065-18074, 2017 | 34 | 2017 |
| Atomistic modeling of water thermodynamics and kinetics within MIL-100 (Fe) PD Kolokathis, E Pantatosaki, GK Papadopoulos The Journal of Physical Chemistry C 119 (34), 20074-20084, 2015 | 33 | 2015 |
| Diffusion of aromatics in silicalite-1: Experimental and theoretical evidence of entropic barriers PD Kolokathis, G Káli, H Jobic, DN Theodorou The Journal of Physical Chemistry C 120 (38), 21410-21426, 2016 | 24 | 2016 |
| Dimensionality reduction of free energy profiles of benzene in silicalite-1: calculation of diffusion coefficients using transition state theory PD Kolokathis, E Pantatosaki, CA Gatsiou, H Jobic, GK Papadopoulos, ... Molecular Simulation 40 (1-3), 80-100, 2014 | 22 | 2014 |
| On solving the master equation in spatially periodic systems PD Kolokathis, DN Theodorou The Journal of chemical physics 137 (3), 2012 | 17 | 2012 |
| Wasseradsorption und‐diffusion in SAPO‐34 für die adsorptive Wärmetransformation F Stallmach, T Splith, C Chmelik, G Füldner, SK Henninger, PT Kolokathis, ... Chemie Ingenieur Technik 3 (88), 372-378, 2016 | 16 | 2016 |
| In silico assessment of nanoparticle toxicity powered by the Enalos Cloud Platform: Integrating automated machine learning and synthetic data for enhanced nanosafety evaluation DD Varsou, PD Kolokathis, M Antoniou, NK Sidiropoulos, A Tsoumanis, ... Computational and Structural Biotechnology Journal 25, 47-60, 2024 | 6 | 2024 |
| ASCOT: a web tool for the digital construction of energy minimized Ag, CuO, TiO2 spherical nanoparticles and calculation of their atomistic descriptors PD Kolokathis, E Voyiatzis, NK Sidiropoulos, A Tsoumanis, G Melagraki, ... Computational and Structural Biotechnology Journal 25, 34-46, 2024 | 6 | 2024 |
| Modeling the hydration-induced structural transitions of the SAPO-34 zeolite and their impact on the water’s sorbed phase equilibrium and dynamics PD Kolokathis, E Pantatosaki, GK Papadopoulos The Journal of Physical Chemistry C 124 (21), 11480-11489, 2020 | 6 | 2020 |
| KoBra: A rate constant method for prediction of the diffusion of sorbates inside nanoporous materials at different loadings PD Kolokathis, OM Braun Journal of computational chemistry 40 (23), 2053-2066, 2019 | 5 | 2019 |
| Identification of hydrated phases in ALPO4-5, and explanation of their effect on the water sorption and dynamics PD Kolokathis, T Nonnen, G Füldner, GK Papadopoulos Microporous and Mesoporous Materials 329, 111501, 2022 | 4 | 2022 |
| NanoConstruct: A Web Application Builder of Ellipsoidal Nanoparticles for the investigation of their crystal growth, their stability, and the calculation of their atomistic … PD Kolokathis, D Zouraris, E Voyiatzis, NK Sidiropoulos, A Tsoumanis, ... Computational and Structural Biotechnology Journal, 2024 | 2 | 2024 |
| Easy-MODA: Simplifying standardised registration of scientific simulation workflows through MODA template guidelines powered by the Enalos Cloud Platform PD Kolokathis, NK Sidiropoulos, D Zouraris, DD Varsou, DG Mintis, ... Computational and structural biotechnology journal 25, 256-268, 2024 | | 2024 |
| NanoTube Construct: A web tool for the digital construction of nanotubes of single-layer materials and the calculation of their atomistic descriptors powered by Enalos Cloud … PD Kolokathis, D Zouraris, NK Sidiropoulos, A Tsoumanis, G Melagraki, ... Computational and Structural Biotechnology Journal 25, 230-242, 2024 | | 2024 |
| PFAS-Biomolecule Interactions: Case Study Using Asclepios Nodes and Automated Workflows in KNIME for Drug Discovery and Toxicology KD Papavasileiou, AC Tsoumanis, PI Lagarias, PD Kolokathis, ... Computational Toxicology: Methods and Protocols, 393-441, 2024 | | 2024 |
| Water Adsorption and Diffusion in SAPO‐34 for Heat Transformation Applications F Stallmach, T Splith, C Chmelik, G Füldner, SK Henninger, PT Kolokathis, ... Chemie Ingenieur Technik 88 (3), 372-378, 2016 | | 2016 |
| Water adsorption behaviour of CAU-10-H D Fröhlich, E Pantatosaki, PD Kolokathis, K Markey, H Reinsch, ... | | 2016 |
| Wassersorption in porösen Feststoffen: Experimentelle Untersuchungen und Computersimulationen zum Gleichgewicht und zu den Transportraten bei der adsorptiven … F Stallmach, T Splith, C Chmelik, G Füldner, SK Henninger, PT Kolokathis Universität Leipzig, Fakultät für Physik und Geowissenschaften, 2016 | | 2016 |
| DIFFUSION OF AROMATICS IN SILICALITE-1: Predictions Using Hierarchical Molecular Simulations Based On Transition State Theory PD KOLOKATHIS Εθνικό Μετσόβιο Πολυτεχνείο (ΕΜΠ). Σχολή Χημικών Μηχανικών, 2016 | | 2016 |