1- 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
Skarmoutsos, I.; Franzese, G.; Guardia, E.
Journal of Molecular Liquids 364 119936 (2022)

2- Fingerprints of the crossing of the Frenkel and melting line on the properties of high-pressure supercritical water
Skarmoutsos, I.; Samios, J.; Guardia, E.
Journal of Physical Chemistry Letters 13 7636-7644 (2022)

3- 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
Skarmoutsos, I.; Henao, A.; Guardia, E. and Samios, J.
Journal of Physical Chemistry B 125 10260-10272 (2021)

4- Solvation structure and dynamics of the dimethylammonium cation diluted in liquid water: a molecular dynamics approach
Skarmoutsos, I. ; Guardia, E.
Journal of Chemical Physics 152 234501 (2020)

5- Hydration structure and dynamics of the favipiravir antiviral drug: a molecular modelling approach
Skarmoutsos, I.; Maurin, G.; Guardia, E. and Samios, J.
Bulletin of the Chemical Society of Japan 93 1378-1385 (2020)

6- The effect of polymorphism on the structural, dynamic and dielectric properties of plastic crystal water: a molecular dynamics simulation perspective
Skarmoutsos, I. ; Mossa, S. ; Guardia, E.
Journal of Chemical Physics 150 124506 (2019)

7- Local structural fluctuations, hydrogen bonding and structural transitions in supercritical water
Skarmoutsos, I. ; Guardia, E. ; Samios, J.
The Journal of Supercritical Fluids 130 156-164 (2017)

8- Structural and dipolar fluctuations in liquid water: a Car–Parrinello molecular dynamics study
Skarmoutsos, I. ; Masia, M. ; Guardia, E.
Chemical Physics Letters 648 102-108 (2016)

9- Hydrogen bonding and related properties in liquid water: a Car-Parrinello molecular dynamics simulation study
Guardia, E. ; Skarmoutsos, I. ; Masia, M.
Journal of Physical Chemistry B 119 8926-8938 (2015)

10- Hydrogen bond, electron donor-acceptor dimer, and residence dynamics in supercritical CO2-ethanol mixtures and the effect of hydrogen bonding on single reorientational and translational dynamics: a molecular dynamics simulation study - art. no. 014504
Skarmoutsos, I. ; Guardia, E. ; Samios, J.
Chemical Physics 133 014504 (2010)

11- Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water
Skarmoutsos, I. ; Guardia, E.
Journal of Chemical Physics 132 074502 (2010)

12- On ion and molecular polarization of halides in water
Guardia, E. ; Skarmoutsos, I. ; Masia, M.
Journal of Chemical Theory and Computation 5 1449-1453 (2009)

13- Local structural effects and related dynamics in supercritical ethanol. 1. Mechanisms of local density reorganization and residence dynamics
Skarmoutsos, I. ; Guardia, E.
Journal of Physical Chemistry B 113 8887-8897 (2009)

14- Local structural effects and related dynamics in supercritical ethanol. 2. Hydrogen-bonding network and its effect on single reorientational dynamics
Skarmoutsos, I. ; Guardia, E.
Journal of Physical Chemistry B 113 8898-8910 (2009)