ASCOT: A web tool for the digital construction of energy minimized Ag, CuO, TiO2 spherical nanoparticles and calculation of their atomistic descriptors
Kolokathis, Panagiotis D., Voyiatzis, Evangelos, Sidiropoulos, Nikolaos K., Tsoumanis, Andreas, Melagraki, Georgia, Tämm, Kaido, Lynch, Iseult, Afantitis, Antreas
Published in Computational and structural biotechnology journal (01.12.2024)
Published in Computational and structural biotechnology journal (01.12.2024)
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Journal Article
Modeling the Hydration-Induced Structural Transitions of the SAPO-34 Zeolite and Their Impact on the Water’s Sorbed Phase Equilibrium and Dynamics
Kolokathis, Panagiotis D, Pantatosaki, Evangelia, Papadopoulos, George K
Published in Journal of physical chemistry. C (28.05.2020)
Published in Journal of physical chemistry. C (28.05.2020)
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Journal Article
Water adsorption behaviour of CAU-10-H: a thorough investigation of its structure–property relationships
Frohlich, Dominik, Pantatosaki, Evangelia, Kolokathis, Panagiotis D, Markey, Karen, Reinsch, Helge, Baumgartner, Max, van der Veen, Monique A, De Vos, Dirk E, Stock, Norbert, Papadopoulos, George K, Henninger, Stefan K, Janiak, Christoph
Published in Journal of materials chemistry. A, Materials for energy and sustainability (01.01.2016)
Published in Journal of materials chemistry. A, Materials for energy and sustainability (01.01.2016)
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Journal Article
ASCOT: A web tool for the digital construction of energy minimized Ag, CuO, TiO 2 spherical nanoparticles and calculation of their atomistic descriptors
Kolokathis, Panagiotis D, Voyiatzis, Evangelos, Sidiropoulos, Nikolaos K, Tsoumanis, Andreas, Melagraki, Georgia, Tämm, Kaido, Lynch, Iseult, Afantitis, Antreas
Published in Computational and structural biotechnology journal (01.12.2024)
Published in Computational and structural biotechnology journal (01.12.2024)
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Journal Article
Atomistic Modeling of Water Thermodynamics and Kinetics within MIL-100(Fe)
Kolokathis, Panagiotis D, Pantatosaki, Evangelia, Papadopoulos, George K
Published in Journal of physical chemistry. C (27.08.2015)
Published in Journal of physical chemistry. C (27.08.2015)
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Journal Article
NanoConstruct: A web application builder of ellipsoidal nanoparticles for the investigation of their crystal growth, stability, and the calculation of atomistic descriptors
Kolokathis, Panagiotis D., Zouraris, Dimitrios, Voyiatzis, Evangelos, Sidiropoulos, Nikolaos K., Tsoumanis, Andreas, Melagraki, Georgia, Tämm, Kaido, Lynch, Iseult, Afantitis, Antreas
Published in Computational and structural biotechnology journal (01.12.2024)
Published in Computational and structural biotechnology journal (01.12.2024)
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Journal Article
In silico assessment of nanoparticle toxicity powered by the Enalos Cloud Platform: Integrating automated machine learning and synthetic data for enhanced nanosafety evaluation
Varsou, Dimitra-Danai, Kolokathis, Panagiotis D., Antoniou, Maria, Sidiropoulos, Nikolaos K., Tsoumanis, Andreas, Papadiamantis, Anastasios G., Melagraki, Georgia, Lynch, Iseult, Afantitis, Antreas
Published in Computational and structural biotechnology journal (01.12.2024)
Published in Computational and structural biotechnology journal (01.12.2024)
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Journal Article
Molecular Dynamics Phenomena of Water in the Metalorganic Framework MIL-100(Al), as Revealed by Pulsed Field Gradient NMR and Atomistic Simulation
Splith, Tobias, Pantatosaki, Evangelia, Kolokathis, Panagiotis D, Fröhlich, Dominik, Zhang, Kang, Füldner, Gerrit, Chmelik, Christian, Jiang, Jianwen, Henninger, Stefan K, Stallmach, Frank, Papadopoulos, George K
Published in Journal of physical chemistry. C (24.08.2017)
Published in Journal of physical chemistry. C (24.08.2017)
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Journal Article
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 Platform
Kolokathis, Panagiotis D., Zouraris, Dimitrios, Sidiropoulos, Nikolaos K., Tsoumanis, Andreas, Melagraki, Georgia, Lynch, Iseult, Afantitis, Antreas
Published in Computational and structural biotechnology journal (01.12.2024)
Published in Computational and structural biotechnology journal (01.12.2024)
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Journal Article
PFAS-Biomolecule Interactions: Case Study Using Asclepios Nodes and Automated Workflows in KNIME for Drug Discovery and Toxicology
Papavasileiou, Konstantinos D, Tsoumanis, Andreas C, Lagarias, Panagiotis I, Kolokathis, Panagiotis D, Koutroumpa, Nikoletta-Maria, Melagraki, Georgia, Afantitis, Antreas
Published in Methods in molecular biology (Clifton, N.J.) (2025)
Published in Methods in molecular biology (Clifton, N.J.) (2025)
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Journal Article
On solving the master equation in spatially periodic systems
Kolokathis, Panagiotis D, Theodorou, Doros N
Published in The Journal of chemical physics (21.07.2012)
Published in The Journal of chemical physics (21.07.2012)
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Journal Article
Easy-MODA: Simplifying standardised registration of scientific simulation workflows through MODA template guidelines powered by the Enalos Cloud Platform
Kolokathis, Panagiotis D., Sidiropoulos, Nikolaos K., Zouraris, Dimitrios, Varsou, Dimitra-Danai, Mintis, Dimitris G., Tsoumanis, Andreas, Dondero, Francesco, Exner, Thomas E., Sarimveis, Haralambos, Chaideftou, Evgenia, Paparella, Martin, Nikiforou, Fotini, Karakoltzidis, Achilleas, Karakitsios, Spyros, Sarigiannis, Dimosthenis, Friis, Jesper, Goldbeck, Gerhard, Winkler, David A., Peijnenburg, Willie, Serra, Angela, Greco, Dario, Melagraki, Georgia, Lynch, Iseult, Afantitis, Antreas
Published in Computational and structural biotechnology journal (01.12.2024)
Published in Computational and structural biotechnology journal (01.12.2024)
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Journal Article
Water adsorption behaviour of CAU-10-H: a thorough investigation of its structure-property relationshipsElectronic supplementary information (ESI) available: CAU-10-H synthesis and characterization details, Rietveld refinement, modelling details and CIF files reported in this paper. CCDC 1454066 and 1454067. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6ta01757f
Fröhlich, Dominik, Pantatosaki, Evangelia, Kolokathis, Panagiotis D, Markey, Karen, Reinsch, Helge, Baumgartner, Max, van der Veen, Monique A, De Vos, Dirk E, Stock, Norbert, Papadopoulos, George K, Henninger, Stefan K, Janiak, Christoph
Year of Publication 26.07.2016
Year of Publication 26.07.2016
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Journal Article
Dimensionality reduction of free energy profiles of benzene in silicalite-1: calculation of diffusion coefficients using transition state theory
Kolokathis, Panagiotis D., Pantatosaki, Evangelia, Gatsiou, Christina-Anna, Jobic, Hervé, Papadopoulos, George K., Theodorou, Doros N.
Published in Molecular simulation (02.01.2014)
Published in Molecular simulation (02.01.2014)
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Journal Article
Adsorptive heat transformation with SAPO-34: diffusion of working fluids water, methanol and ethanol
Splith, Tobias, Chmelik, Christian, Stallmach, Frank, Henninger, Stefan K., Füldner, Gerrit, Kolokathis, Panagiotis D., Pantatosaki, Evangelia, Papadopoulos, George K.
Published in Diffusion fundamentals (01.09.2015)
Published in Diffusion fundamentals (01.09.2015)
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Journal Article