147 citations · 304 across the 8 of their papers we have counts for
8 papers
Length scales in electrolytes
Ioannis Skarmoutsos, Stefano Mossa
The elusive presence of an anomalously increasing screening length at high ionic concentrations hampers a complete picture of interactions in electrolytes. Theories which extend th…
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
Ioannis Skarmoutsos, Ricardo L. Mancera, Stefano Mossa +1
The local intermolecular structure and related dynamics in the liquid cis-trans N-methylformamide mixture at ambient temperature and density conditions have been systematically stu…
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
Ioannis Skarmoutsos, Giancarlo Franzese, Elvira Guardia
Water is essential for life and technological applications, mainly for its unique thermodynamic and dynamic properties, often anomalous or counterintuitive. These anomalies result…
The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: A molecular dynamics simulation perspective
Ioannis Skarmoutsos, Stefano Mossa, Elvira Guardia
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 re…
Solvent and salt effect on Lithium ion solvation and contact ion pair formation in organic carbonates: a quantum chemical perspective
Veerapandian Ponnuchamy, Stefano Mossa, Ioannis Skarmoutsos
Quantum chemical calculations have been employed to investigate the solvation of lithium cations in ethylene carbonate/propylene carbonate and propylene carbonate/dimethyl carbonat…
Structure and dynamics of liquid CS2: Going from ambient to elevated pressure conditions
Ioannis Skarmoutsos, Stefano Mossa, Jannis Samios
Molecular dynamics simulation studies were performed to investigate the structural and dynamic properties of liquid carbon disulfide from ambient to elevated pressure conditions. T…
The Anion Effect on Li+ Ion Coordination Structure in Ethylene Carbonate Solutions
Bo Jiang, Veerapandian Ponnuchamy, Yuneng Shen +7
Rechargeable lithium ion batteries are an attractive alternative power source for a wide variety of applications. To optimize their performances, a complete description of the solv…
Li+ solvation in pure, binary and ternary mixtures of organic carbonate electrolytes
Ioannis Skarmoutsos, Veerapandian Ponnuchamy, Valentina Vetere +1
Classical molecular dynamics (MD) simulations and quantum chemical density functional theory (DFT) calculations have been employed in the present study to investigate the solvation…