1- 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)

2- Structure and dynamics of water plastic crystals from computer simulations
Henao, A.; Salazar-Rios, J.; Guardia, E. and Pardo, L.
Journal of Chemical Physics 154 104501 (2021)

3- 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)

4- 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)

5- Solvation dynamics in liquid water: III: energy fluxes and structural changes
Rey, R. ; Hynes, J.
Journal of Physical Chemistry B 121 1377-1385 (2017)

6- Structure and dynamics of water at carbon-based interfaces
Marti, J. ; Calero, C. ; Franzese, G.
Entropy: international and interdisciplinary journal of entropy and information studies 19 135 (2017)

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- Multistate empirical valence bond study of temperature and confinement effects on proton transfer in water inside hydrophobic nanochannels
Tahat, A. ; Marti, J.
Journal of Computational Chemistry 37 1935-1946 (2016)

10- The structure of liquid water beyond the first hydration shell
Henao, A. ; Busch, S. ; Guardia, E. ; Tamarit, J. Ll. ; Pardo, L.
Physical Chemistry Chemical Physics 18 19420-19425 (2016)

11- 1H nuclear spin relaxation of liquid water from molecular dynamics simulations
Calero, C. ; Marti, J. ; Guardia, E.
Journal of Physical Chemistry B 119 1966-1973 (2015)

12- 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)

13- Proton transfer in liquid water confined inside graphene slabs
Tahat, A. ; Marti, J.
Physical Review E 92 032402 (2015)

14- Dynamical aspects of intermolecular proton transfer in liquid water and low-density amorphous ices
Tahat, A. ; Marti, J.
Physical Review E 89 052130 (2014)

15- Pattern recognition and data mining software based on artificial neural networks applied to proton transfer in aqueous environments
Tahat, A. ; Marti, J. ; Khwaldeh, A. ; Tahat, K.
Chinese Physics B 23 046101 (2014)

16- A continuous mixture of two different dimers in liquid water
Pardo, L. ; Henao, A. ; Busch, S. ; Guardia, E. ; Tamarit, J. Ll.
Physical Chemistry Chemical Physics 16 24479-24483 (2014)

17- Size effects on water adsorbed on hydrophobic probes at the nanometric scale
Calero, C. ; Gordillo, C. ; Marti, J.
Journal of Chemical Physics 138 214702 (2013)

18- Characterization of the methane-graphene hydrophobic interaction in aqueous solution from ab initio simulations
Calero, C. ; Marti, J. ; Guardia, E. ; Masia, M.
Journal of Chemical Theory and Computation 9 5070-5075 (2013)

19- Specific ion effects in aqueous eletrolyte solutions confined within graphene sheets at the nanometric scale
Sala Viñas, J. ; Guardia, E. ; Marti, J.
Physical Chemistry Chemical Physics 14 10799-10808 (2012)

20- Excess protons in mesoscopic water-acetone nanoclusters
Semino, R. ; Marti, J. ; Guardia, E. ; Laria, D.
Journal of Chemical Physics 137 194301 (2012)

21- Reorientation and allied dynamics in water and aqueous solutions
Laage, D. ; Stirnemann, G. ; Sterpone, F. ; Rey, R. ; Hynes, J.
Annual review of physical chemistry 62 395-416 (2011)

22- Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride
Gordillo, C. ; Marti, J.
Physical Review E 84 011602 (2011)

23- 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)

24- Effect of Surface Roughness on the Static and Dynamic Properties of Water Adsorbed on Graphene
Gordillo, M. C. ; Marti, J.
Journal of Physical Chemistry B 114 4583-4589 (2010)

25- Molecular dynamics simulations of water confined in graphene nanochannels: from ambient to supercritical environments
Marti, J. ; Guardia, E. ; Sala, J.
Journal of Molecular Liquids 153 72-78 (2010)

26- Water on graphene surfaces
Gordillo, C. ; Marti, J.
Journal of Physics: Condensed Matter 22 284111 (2010)

27- Molecular dynamics simulations of supercritical water confined within a carbon-slit pore
Marti, J. ; Guardia, E. ; Gordillo, M. C. ; Sala, J.
Physical Review E 79 031606 (2009)

28- Dynamics of water nanodroplets and aqueous protons in non-ionic reverse micelles
Rodriguez, J. ; Laria, D. ; Guardia, E. ; Marti, J.
Physical Chemistry Chemical Physics 11 1484-1490 (2009)

29- Structure of water adsorbed on a single graphene sheet
Gordillo, M. C. ; Marti, J.
Physical Review B 78 075432 (2008)

30- Liquid water confined in carbon nanochannels at high temperatures
Nagy, G. ; Gordillo, M. C. ; Guardia, E. ; Marti, J.
Journal of Physical Chemistry B 111 12524-12530 (2007)

31- Protons in non-ionic aqueous reverse micelles
Rodriguez, J. ; Marti, J. ; Guardia, E. ; Laria, D.
Journal of Physical Chemistry B 111 4432-4439 (2007)

32- High temperature behavior of water inside flat graphite nanochannels
Gordillo, M. C. ; Marti, J.
Physical Review B 75 5436 (2007)

33- Molecular simulation of liquid water confined inside graphite channels: thermodynamics and structural properties
Marti, J. ; Nagy, G. ; Gordillo, M. C. ; Guardia, E.
Journal of Chemical Physics 124 094703 (2006)

34- Hydrogen bond structure and dynamics in aqueous electrolytes at ambient and supercritical conditions
Guardia, E. ; Marti, J. ; Laria, D.
Journal of Physical Chemistry B 110 6332-6338 (2006)

35- Reorientational dynamics of water in aquoeus ionic solutions at supercritical conditions: a compter simulations study
Guardia, E. ; Laria, D. ; Marti, J.
Journal of Molecular Liquids 125 107-114 (2006)

36- Molecular dynamics simulation of liquid water confined inside graphite channels: dielectric and dynamical properties
Marti, J. ; Guardia, E. ; Nagy, G. ; Gordillo, M. C.
Journal of Physical Chemistry B 110 23987-23994 (2006)

37- Diffusion coefficient of ionic solvation shell molecules
Masia, M. ; Rey, R.
Journal of Chemical Physics 122 4502 (2005)

38- Structure of water nanoconfined between hydrophobic surfaces
Marti, J. ; Nagy, G. ; Gordillo, M. C.
Journal of Chemical Physics 123 054707 (2005)

39- Temperature dependence of the generalized frequency distribution of water molecules: comparison of experiments and molecular dynamics simulations
Lisichkin, Y. ; Saharova, L. ; Marti, J. ; Novikov, A.
Molecular simulation 31 1019-1025 (2005)

40- Density and temperature effects on the orientational and dielectric properties of supercritical water
Guardia, E. ; Marti, J.
Physical Review E 69 011502 (2004)

41- Hydrogen bond dynamics in water and ultrafast infrared spectroscopy: a theoretical study
Møller, K. ; Rey, R. ; Hynes, J.
Journal of Physical Chemistry A 108 1275-1289 (2004)

42- Protons in supercritical water: a multistate empirical valence bond study
Laria, D. ; Marti, J. ; Guardia, E.
Journal of the American Chemical Society 126 2125-2134 (2004)

43- An interpretation of the low-frequency spectrum of liquid water
Padro, J. ; Marti, J.
Journal of Chemical Physics 118 452-453 (2003)

44- Rate and mechanisms of water exchange around for Li+(aq) from MD simulations
Spangberg, D. ; Rey, R. ; Hynes, J. ; Hermansson, K.
Journal of Physical Chemistry B 107 4470-4477 (2003)

45- Water on the outside of carbon nanotube bundles
Gordillo, M. C. ; Marti, J.
Physical Review B 67 205425 (2003)

46- Structure and dynamics of liquid water adsorbed on the external walls of carbon nanotubes
Marti, J. ; Gordillo, M. C.
Journal of Chemical Physics 119 12540-12546 (2003)

47- Molecular dynamics description of a layer of water molecules on a hydrophobic surface
Gordillo, M. C. ; Marti, J.
Journal of Chemical Physics 117 3425-3430 (2002)

48- Density dependence of reorientational dynamics in supercritical water
Guardia, E. ; Marti, J.
Journal of Molecular Liquids 101 137-147 (2002)

49- Reorientational motions in sub- and supercritical water under extreme confinement
Marti, J. ; Guardia, E. ; Gordillo, M. C.
Chemical Physics Letters 365 536-541 (2002)

50- Dynamics in hydrogen bonded liquids: water and alcohols
Guardia, E. ; Marti, J. ; Padro, J. ; Saiz, L. ; Komolkin, A.
Journal of Molecular Liquids 96 3-17 (2002)

51- Microscopic dynamics of confined supercritical water
Marti, J. ; Gordillo, M. C.
Chemical Physics Letters 354 227-232 (2002)

52- Effects of confinement on the vibrational spectra of liquid water adsorbed in carbon nanotubes
Marti, J. ; Gordillo, M. C.
Physical Review B 63 5430 (2001)

53- Time-dependent properties of liquid water isotopes adsorbed in carbon nanotubes
Marti, J. ; Gordillo, M. C.
Journal of Chemical Physics 114 10486-10492 (2001)

54- Hydrogen bonding in supercritical water confined in carbon nanotubes
Gordillo, M. C. ; Marti, J.
Chemical Physics Letters 341 250-254 (2001)

55- Temperature effects on the static and dynamic properties of liquid water inside nanotubes
Marti, J. ; Gordillo, M. C.
Physical Review E 64 021504 (2001)

56- Molecular dynamics simulation of the structure of water in a wide temperature range
Egorov, A. ; Komolkin, A. ; Chizhik, V. ; Padro, J. ; Guardia, E.
Russian journal of physical chemistry A 74 1650-1654 (2000)

57- Hydrogen bond structure of liquid water confined in nanotubes
Gordillo, M. C. ; Marti, J.
Chemical Physics Letters 329 341-345 (2000)

58- Dynamic properties of hydrogen-bonded networks in supercritical water
Marti, J.
Physical Review E 61 449-456 (2000)

59- Analysis of the hydrogen bonding and vibrational spectra of supercritical model water by molecular dynamics simulations
Marti, J.
Journal of Chemical Physics 110 6876-6886 (1999)

60- Rotation-vibration coupling in liquid water investigated by molecular dynamics simulation
Marti, J. ; Padro, J.
Molecular simulation 23 55-62 (1999)

61- Hydration shell exchange kinetics: an md study for na+(aq)
Rey, R.
Journal of Physical Chemistry 100 5611-5615 (1996)

62- Molecular dynamics simulation of liquid water along the coexistence curve: hydrogen bonds and vibrational spectra
Marti, J. ; Padro, J. ; Guardia, E.
Journal of Chemical Physics 105 639-649 (1996)

63- Hydration shell exchange dynamics for na+ in water
Rey, R.
Journal of Physics: Condensed Matter 8 9411-9416 (1996)

64- A molecular dynamics study of heavy water steam
Marti, J. ; Padro, J. ; Guardia, E.
Molecular Physics 86 263-271 (1995)

65- Molecular dynamics simulation of liquid water at 523k
Padro, J. ; Marti, J. ; Guardia, E.
Journal of Physics: Condensed Matter 6 2283-2290 (1994)

66- Computer simulation of molecular motions in liquids: infrared spectra of water and heavy water
Marti, J. ; Padro, J. ; Guardia, E.
Molecular simulation 11 321-336 (1993)