On the Different Faces of the Supercritical Phase of Water at a Near-Critical Temperature: Pressure-Induced Structural Transitions Ranging from a Gaslike Fluid to a Plastic Crystal Polymorph

Autor: Skarmoutsos, I. Henao, A. Guardia, E. Samios, J.

The present study reports a systematic analysis of a wide variety of structural, thermodynamic, and dynamic properties of supercritical water along the near-critical isotherm ofT= 1.03Tcand up to extreme pressures, using molecular dynamics and Monte

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2127::433289d369c54c1738b9dfae2255c671
https://pergamos.lib.uoa.gr/uoa/dl/object/uoadl:3025554

The Polar Cosolvent Effect on Caffeine Solvation in Supercritical CO2-Ethanol Mixtures: A Molecular Modeling Approach

Autor: Skarmoutsos, I. Petsalakis, I.D. Samios, J.

The effect of the addition of a small amount of ethanol cosolvent in supercritical CO2 on the solvation structure and dynamics of caffeine in a mixed supercritical solvent has been investigated using a systematic multiscale molecular modeling approac

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=od______2127::5d613afbc6e954c56bfb4c8d6003a77f
https://pergamos.lib.uoa.gr/uoa/dl/object/uoadl:2980701

The temperature and density dependence of fluid xenon self-diffusion coefficients: a comparison between experimental, theoretical and molecular dynamics results

Autor: Marinakis, S., Samios, J. ^*

Publikováno v: In The Journal of Supercritical Fluids 2005 34(1):81-89

A study of Ar-N2 supercritical mixtures using neutron scattering, molecular dynamics simulations and quantum mechanical scattering calculations

Autor: Soper, A.K. Skarmoutsos, I. Kłos, J. Samios, J. Marinakis, S.

The microscopic structure of Ar-N2 supercritical mixtures was obtained using neutron scattering experiments at temperatures between 128.4 and 154.1 K, pressures between 48.7 and 97.8 bar and various mole fractions. Molecular Dynamics simulations (MD)

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https://pergamos.lib.uoa.gr/uoa/dl/object/uoadl:3025911

Investigating the Bioactive Conformation of Angiotensin II Using Markov State Modeling Revisited with Web-Scale Clustering.

Autor: Christoforou E; ITMB, Department of Informatics & Telecommunications, National and Kapodistrian University of Athens, Athens 15772, Greece.; Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, Athens 11527, Greece., Leontiadou H; Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, Athens 11527, Greece., Noé F; Fachbereich Mathematik und Informatik, Freie Universität Berlin, Arnimallee 6, Berlin 14195, Germany., Samios J; Department of Chemistry, Laboratory of Physical Chemistry, National & Kapodistrian University of Athens, Athens 15772, Greece., Emiris IZ; ITMB, Department of Informatics & Telecommunications, National and Kapodistrian University of Athens, Athens 15772, Greece.; Athena Research Center, Marousi 15125, Greece., Cournia Z; ITMB, Department of Informatics & Telecommunications, National and Kapodistrian University of Athens, Athens 15772, Greece.; Biomedical Research Foundation, Academy of Athens, 4 Soranou Ephessiou, Athens 11527, Greece.

Publikováno v: Journal of chemical theory and computation [J Chem Theory Comput] 2022 Sep 13; Vol. 18 (9), pp. 5636-5648. Date of Electronic Publication: 2022 Aug 09.