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Works (13)

Solvation Structure and Dynamics of the Thiocyanate Anion in mixed N,N‐Dimethylformamide‐Water Solvents: A Molecular Dynamics Approach

ChemPhysChem
2025-03-15 | Journal article
DOI: 10.1002/cphc.202400732
Contributors: Ioannis Skarmoutsos; Ilias G. Karvounis
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A comprehensive molecular dynamics simulation of plastic and liquid succinonitrile: Structural, dynamic, and dielectric properties

The Journal of Chemical Physics
2024-11-07 | Journal article
DOI: 10.1063/5.0230695
Contributors: Manel Canales; Ioannis Skarmoutsos; Elvira Guardia
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Substantial breakdown of the hydrogen-bonding network, local density inhomogeneities and fluid-liquid structural transitions in supercritical octanol-1: A molecular dynamics investigation

The Journal of Chemical Physics
2024-07-28 | Journal article
DOI: 10.1063/5.0219417
Contributors: Ioannis Skarmoutsos
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Pillared graphene oxide frameworks for the adsorption and separation of polar protic and aprotic liquid solvents: The cases of pure water, methanol, dimethyl sulfoxide, and dimethyl sulfoxide–water mixtures

The Journal of Chemical Physics
2024-05-14 | Journal article
DOI: 10.1063/5.0203165
Contributors: Ioannis Skarmoutsos; Emmanuel N. Koukaras; Emmanuel Klontzas
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Fingerprints of the Crossing of the Frenkel and Melting Line on the Properties of High-Pressure Supercritical Water

The Journal of Physical Chemistry Letters
2022-08-25 | Journal article
DOI: 10.1021/acs.jpclett.2c01477
Contributors: Ioannis Skarmoutsos; Jannis Samios; Elvira Guardia
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A Computational Study on Phenyldiboronic Acid-Pillared Graphene Oxide Frameworks for Gas Storage and Separation

ACS Applied Nano Materials
2022-07-22 | Journal article
DOI: 10.1021/acsanm.2c01617
Contributors: Ioannis Skarmoutsos; Emmanuel N. Koukaras; Emmanuel Klontzas
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CF4 Capture and Separation of CF4–SF6 and CF4–N2 Fluid Mixtures Using Selected Carbon Nanoporous Materials and Metal–Organic Frameworks: A Computational Study

ACS Omega
2022-03-01 | Journal article
DOI: 10.1021/acsomega.1c06167
Contributors: Ioannis Skarmoutsos; Emmanuel N. Koukaras; Emmanuel Klontzas
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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

The Journal of Physical Chemistry B
2021-09-16 | Journal article
DOI: 10.1021/acs.jpcb.1c05053
Contributors: Ioannis Skarmoutsos; Andrés Henao; Elvira Guardia; Jannis Samios
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The Polar Cosolvent Effect on Caffeine Solvation in Supercritical CO2–Ethanol Mixtures: A Molecular Modeling Approach

Industrial & Engineering Chemistry Research
2021-08-11 | Journal article
DOI: 10.1021/acs.iecr.1c00956
Contributors: Ioannis Skarmoutsos; Ioannis D. Petsalakis; Jannis Samios
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The Impact of Ionic Liquid Loading in Three-Dimensional Carbon Nanotube Networks on the Separation of CO2/CH4 Fluid Mixtures: Insights from Molecular Simulations

The Journal of Physical Chemistry C
2021-06-24 | Journal article
DOI: 10.1021/acs.jpcc.1c00346
Contributors: Ioannis Skarmoutsos; Emmanuel N. Koukaras; Emmanuel Klontzas
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Confinement Effects on the Properties of Polar Hydrogen-Bonded Fluids: A Showcase on Methanol Adsorbed in Three-Dimensional Pillared Graphene and Carbon Nanotube Networks

The Journal of Physical Chemistry C
2020-10-22 | Journal article
DOI: 10.1021/acs.jpcc.0c06289
Contributors: Ioannis Skarmoutsos; Emmanuel N. Koukaras; George E. Froudakis; Guillaume Maurin; Emmanuel Klontzas
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Solvation structure and dynamics of the dimethylammonium cation diluted in liquid water: A molecular dynamics approach

The Journal of Chemical Physics
2020-06-21 | Journal article
DOI: 10.1063/5.0004204
Contributors: Ioannis Skarmoutsos; Elvira Guardia
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Highly Efficient Rare-Earth-Based Metal–Organic Frameworks for Water Adsorption: A Molecular Modeling Approach

The Journal of Physical Chemistry C
2019-11-07 | Journal article
DOI: 10.1021/acs.jpcc.9b07402
Contributors: Ioannis Skarmoutsos; Mohamed Eddaoudi; Guillaume Maurin
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Peer review (11 reviews for 7 publications/grants)

Review activity for ACS energy letters. (1)
Review activity for ACS omega. (1)
Review activity for Journal of chemical information and modeling. (1)
Review activity for Journal of physical chemistry. (2)
Review activity for Langmuir : (1)
Review activity for The journal of physical chemistry. (2)
Review activity for The journal of physical chemistry. (3)
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