Water, hydration and adsorption

Water-solid interface and hydration shells in nanotubes, graphene, nanopores. Proton transfer in aqueous systems. Water and aqueous ionic solutions under extreme conditions. Plastic crystal phase of water, analysis of water at ambient and supercritical environments.

1- 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)

2- 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)

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- 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)

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

8- 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)

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- 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)

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

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- 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)

18- 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)

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

20- 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)

21- 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)

22- 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)

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

24- 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)

25- 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)

26- 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)

27- 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)

28- 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)

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 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)

34- 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)

35- 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)

36- 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)

37- 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)

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

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

40- 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)

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

43- 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)

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

45- 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)

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

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

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

49- 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)

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

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

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

55- 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)

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

57- 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)

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

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

60- 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)

61- Hydration shell exchange dynamics for na+ in water
Rey, R.
Journal of Physics: Condensed Matter 8 9411-9416 (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 kinetics: an md study for na+(aq)
Rey, R.
Journal of Physical Chemistry 100 5611-5615 (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)