Publications by authors named "Jannis Samios"

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Investigating the Bioactive Conformation of Angiotensin II Using Markov State Modeling Revisited with Web-Scale Clustering.
Emmanouil Christoforou, Hari Leontiadou, Frank Noé, Jannis Samios, Ioannis Z Emiris

J Chem Theory Comput· September 2022

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Fingerprints of the Crossing of the Frenkel and Melting Line on the Properties of High-Pressure Supercritical Water.
Ioannis Skarmoutsos, Jannis Samios, Elvira Guardia

J Phys Chem Lett· August 2022

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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.
Ioannis Skarmoutsos, Andrés Henao, Elvira Guardia, Jannis Samios

J Phys Chem B· September 2021

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Local structure of dilute aqueous DMSO solutions, as seen from molecular dynamics simulations.
Abdenacer Idrissi, Bogdan A Marekha, Mohammed Barj, François Alexandre Miannay, Toshiyuki Takamuku, Jannis Samios

J Chem Phys· June 2017

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Structure and dynamics of liquid CS: Going from ambient to elevated pressure conditions.
Ioannis Skarmoutsos, Stefano Mossa, Jannis Samios

J Chem Phys· October 2016

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Solvation structure and dynamics of cis- and trans-1,2 dichloroethene isomers in supercritical carbon dioxide. A molecular dynamics simulation study.
Dimitris Dellis, Ioannis Skarmoutsos, Jannis Samios

J Phys Chem B· October 2011

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Hydrogen bond, electron donor-acceptor dimer, and residence dynamics in supercritical CO(2)-ethanol mixtures and the effect of hydrogen bonding on single reorientational and translational dynamics: A molecular dynamics simulation study.
Ioannis Skarmoutsos, Elvira Guardia, Jannis Samios

J Chem Phys· July 2010

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Conformational and solvation studies via computer simulation of the novel large scale diastereoselectively synthesized phosphinic MMP inhibitor RXP03 diluted in selected solvents.
Magdalini Matziari, Dimitris Dellis, Vincent Dive, Athanasios Yiotakis, Jannis Samios

J Phys Chem B· January 2010

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The effect of intermolecular interactions on local density inhomogeneities and related dynamics in pure supercritical fluids. A comparative molecular dynamics simulation study.
Ioannis Skarmoutsos, Dimitris Dellis, Jannis Samios

J Phys Chem B· March 2009

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New effective method for quantitative analysis of diffusion jumps, applied in molecular dynamics simulations of small molecules dispersed in short chain systems.
Theophanes E Raptis, Vasilios E Raptis, Jannis Samios

J Phys Chem B· December 2007

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Investigation of the local composition enhancement and related dynamics in supercritical CO2-cosolvent mixtures via computer simulation: the case of ethanol in CO2.
Ioannis Skarmoutsos, Dimitris Dellis, Jannis Samios

J Chem Phys· June 2007

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Effect of curvature and chirality for hydrogen storage in single-walled carbon nanotubes: a combined ab initio and Monte Carlo investigation.
Giannis Mpourmpakis, George E Froudakis, George P Lithoxoos, Jannis Samios

J Chem Phys· April 2007

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Local density augmentation and dynamic properties of hydrogen-and non-hydrogen-bonded supercritical fluids: a molecular dynamics study.
Ioannis Skarmoutsos, Jannis Samios

J Chem Phys· January 2007

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Local density inhomogeneities and dynamics in supercritical water: A molecular dynamics simulation approach.
Ioannis Skarmoutsos, Jannis Samios

J Phys Chem B· November 2006

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SiC nanotubes: A novel material for hydrogen storage.
Giannis Mpourmpakis, George E Froudakis, George P Lithoxoos, Jannis Samios

Nano Lett· August 2006

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Pressure and temperature dependence of the hydrogen bonding in supercritical ethanol: a computer simulation study.
Dimitris Dellis, Michalis Chalaris, Jannis Samios

J Phys Chem B· October 2005

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