Zobrazeno 1 - 10 of 169 pro vyhledávání: '"Skarmoutsos, Ioannis"'
1
Report
Length scales in electrolytes
Autor: Skarmoutsos, Ioannis, Mossa, Stefano
The elusive presence of an anomalously increasing screening length at high ionic concentrations hampers a complete picture of interactions in electrolytes. Theories which extend the diluted Debye-Huckel framework to higher concentrations predict, in
Externí odkaz: http://arxiv.org/abs/2409.11179
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2
Akademický článek
A comprehensive molecular dynamics simulation of plastic and liquid succinonitrile: Structural, dynamic, and dielectric properties.
Autor: Canales, Manel, Skarmoutsos, Ioannis, Guardia, Elvira
Publikováno v: Journal of Chemical Physics; 11/7/2024, Vol. 161 Issue 17, p1-14, 14p
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3
Report
Local intermolecular structure, hydrogen bonding and related dynamics in the liquid cis/trans N-methylformamide mixture: A density functional theory based Born-Oppenheimer molecular dynamics study
Autor: Skarmoutsos, Ioannis, Mancera, Ricardo L., Mossa, Stefano, Samios, Jannis
Publikováno v: Journal of Molecular Liquids 365, 120085 (2022)
The local intermolecular structure and related dynamics in the liquid cis-trans N-methylformamide mixture at ambient temperature and density conditions have been systematically studied by employing Born-Oppenheimer molecular dynamics simulation techn
Externí odkaz: http://arxiv.org/abs/2209.01801
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4
Report
Using Car-Parrinello simulations and microscopic order descriptors to reveal two locally favored structures with distinct molecular dipole moments and dynamics in ambient liquid water
Autor: Skarmoutsos, Ioannis, Franzese, Giancarlo, Guardia, Elvira
Publikováno v: Journal of Molecular Liquids 364 (2022) 119936
Water is essential for life and technological applications, mainly for its unique thermodynamic and dynamic properties, often anomalous or counterintuitive. These anomalies result from the hydrogen-bonds fluctuations, as evidenced by studies for supe
Externí odkaz: http://arxiv.org/abs/2206.05214
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7
Akademický článek
Solvation structure and dynamics of favipiravir in supercritical CO2. A molecular dynamics investigation
Autor: Skarmoutsos, Ioannis, Samios, Jannis
Publikováno v: In Journal of Molecular Liquids 15 December 2023 392 Part 1
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9
Report
The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: A molecular dynamics simulation perspective
Autor: Skarmoutsos, Ioannis, Mossa, Stefano, Guardia, Elvira
Publikováno v: J. Chem. Phys. 150, 124506 (2019)
We have employed molecular dynamics simulations based on the TIP4P/2005 water model to investigate the local structural, dynamical, and dielectric properties of the two recently reported body-centered-cubic and face-centered-cubic plastic crystal pha
Externí odkaz: http://arxiv.org/abs/1812.07830
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10
Report
Solvent and salt effect on Lithium ion solvation and contact ion pair formation in organic carbonates: a quantum chemical perspective
Autor: Ponnuchamy, Veerapandian, Mossa, Stefano, Skarmoutsos, Ioannis
Quantum chemical calculations have been employed to investigate the solvation of lithium cations in ethylene carbonate/propylene carbonate and propylene carbonate/dimethyl carbonate mixed electrolytes. The impact of the presence of the counteranion o
Externí odkaz: http://arxiv.org/abs/1806.09947
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