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Molecular liquids

P. Nicolini, E. Guàrdia, M. Masia

Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matching

Journal of Chemical Physics 139, 184111/1-5 (2013)

 

A. Henao, M.  Rovira-Esteva, A. Vispa, J. Ll. Tamarit,  , E. Guàrdia, L. C. Pardo

Insights into the determination of molecular structure from diffraction data using a Bayesian algorithm

Journal of Physics-Condensed Matter 25, 454217/1-10 (2013)

 

C. Calero, J. Martí, E. Guàrdia, M. Masia

Characterization of the Methane-Graphene Hydrophobic Interaction in Aqueous Solution from ab initio Simulations

Journal of Chemical Theory and Computation 9, 5070-5075 (2013)

 

C.Calero, M.C.Gordillo and J.Martí,

Size effects on water adsorbed on hydrophobic probes at the nanometric scale

Journal of Chemical Physics 138, 214702 (2013)

 

J. Petersen, K.B. Moller, R. Rey and J.T. Hynes

Ultrafast librational relaxation of H2O in liquid water

Journal of Physical Chemistry B, 117, 4541-4552 (2013)


R. Semino, J. Martí, E. Guàrdia, D. Laria

Excess protons in mesoscopic water-acetone nanoclusters

Journal of Chemical Physics, 137, 194301/1-8 (2012)

 

J. Sala, E. Guàrdia,J. Martí, D.Spängberg, M.Masia

Fitting properties from DFT molecular dynamics simulations to parameterize a rigid water force field

Journal of Chemical Physics, 136, 054103/1-10 (2012)

 

R. Rey, J.T. Hynes

Tracking energy transfer from excited to accepting modes: application to water bend vibrational relaxation

Physical Chemistry Chemical Physics 14, 6332-6342 (2012)

 

G.Sesé, J. Ortiz de Urbina, R. Palomar

Rotational Dynamics of a dipolar supercooled liquid

Journal of Chemical Physics 137, 114502 (2012)

 

M.C. Gordillo, J. Martí

Wetting and prewetting of water on top of a single sheet of hexagonal boron nitride

Physical Review E 84, 011602/1-5 (2011)

 

I. Skarmoutsos, E. Guàrdia

Effect of the local hydrogen bonding network on the reorientational and translational dynamics in supercritical water

Journal of Chemical Physics 132, 074502/1-10 (2010)

 

I. Skarmoutsos, E. Guàrdia, J. Samios

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

Journal of Chemical Physics 133, 014504/1-13 (2010)

 

J. Martí, J. Sala, E. Guàrdia

Molecular dynamics simulations of water confined in graphene nanochannels: From ambient to supercritical environments

Journal of Molecular Liquids 153, 72-78 (2010)

 

M. C. Gordillo, J. Marti

Effect of surface roughness on the static and dynamic properties of water adsorbed on graphene

Journal of Physical Chemistry B 114, 4583-4589 (2010)

 

M. C. Gordillo, J. Marti

Water on graphene surfaces

Journal of Physics-Condensed Matter 22, 284111 (2010)

 

R. Palomar, G. Sesé

Microscopic Dynamics of supercooled low weight alcohols

Journal of Chemical Physics 133, 0445017/1-7 (2010)


I. Skarmoutsos, E. Guàrdia

Local structural effects and related dynamics in supercritical ethanol. 2. Hydrogen bonding network and its effect on single reorientational dynamics

Journal of Physical Chemistry B 113, 8898-8910 (2009)

 

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

 

J. Martí, J. Sala, E. Guàrdia, M. C. Gordillo
Molecular dynamics simulations of supercritical water confined within a carbon-slit pore
Physical Review E 79, 031606/1-10 (2009)

 

R. Rey, F. Ingrosso, T. Elsaesser, J.T. Hynes

Pathways for H2O bend vibrational relaxation in liquid water
Journal of Physical Chemistry A 113, 8949-8962 (2009)

 

F. Ingrosso, R. Rey, T. Elsaesser, J.T. Hynes
Ultrafast energy transfer from the intramolecular bending vibration to librations in liquid water
Journal of Physical Chemistry A 113, 6657-6665 (2009)

 

R. Rey
Is there a common orientational order for the liquid phase of tetrahedral molecules?
Journal of Chemical Physics 131, 64502 (2009)

 

J. Casanovas, M. Canales, C. A. Ferreira, C. Alemán

A First Principle Analysis of the Structure of Oligoanilines Doped with Alkylsulfonic Acids

Journal of Physical Chemistry A 113,8795-8800 (2009)

 

M. Canales

Influence of the torsional potential on the glass transition temperature and the structure of amorphous polyethylene

Physical Review E 79, 051802/1-10 (2009) F. Rodriguez-Ropero,

 

M. Canales, D. Zanuy, D, A. Zhang, D. Schlüter, C. Alemán

Helical Dendronized Polymers with Chiral Second-Generation Dendrons: Atomistic View and Driving Forces for Structure Formation

Journal of Physical Chemistry B 113, 14868-14876 (2009)

 

R. Rey
Thermodynamic state dependence of orientational order and rotational relaxation in carbon tetrachloride
Journal of Chemical Physics 129, 224509 (2008)

 

R. Rey
Orientational order and rotational relaxation in the plastic crystal phase of tetrahedral molecules
Journal of Physical Chemistry B 112, 344-357 (2008)

 

J. Casanovas, M. Canales, C. A. Ferreira, C. Alemán
A First Principle Analysis of the Structure of Oligoanilines Doped with Alkylsulfonic Acids
Journal of Physical Chemistry A 113,8795-8800 (2009)

 

M. Canales
Influence of the torsional potential on the glass transition temperature and the structure of amorphous polyethylene
Physical Review E 79, 051802/1-10 (2009)

 

F. Rodriguez-Ropero, M. Canales, D. Zanuy, D, A. Zhang, D. Schlüter, C. Alemán

Helical Dendronized Polymers with Chiral Second-Generation Dendrons: Atomistic View and Driving Forces for Structure Formation
Journal of Physical Chemistry B 113, 14868-14876 (2009)


R. Rey
Thermodynamic state dependence of orientational order and rotational relaxation in carbon tetrachloride
Journal of Chemical Physics 129, 224509 (2008)

 

R. Rey
Orientational order and rotational relaxation in the plastic crystal phase of tetrahedral molecules
Journal of Physical Chemistry B 112, 344-357 (2008)

 

R. Palomar, G. Sesé
Study of spatial correlations in a supercooled molecular system
Journal of Chemical Physics 129, 064505 (2008)

 

R. Rey
Quantitative characterization of orientational order in liquid carbon tetrachloride
Journal of Chemical Physics 126, 164506 /1-7(2007)

 

R. Palomar, G. Sesé
Dynamical heterogeneities in a supercooled diatomic molecular system
Physical Review E 75, 011505/1-9 (2007)

 

M. Canales, G. Sesé
Influence of torsional barriers on the glass transition temperature of linear polymers
Journal of Molecular Liquids 136, 206-210 (2007)

 

G. Nagy, M. C. Gordillo, E. Guàrdia, J. Martí
Liquid Water Confined in Carbon Nanochannels at High Temperatures
Journal of Physical Chemistry B 111, 12524-12530 (2007)

 

E. Guàrdia
Special issue - Selected papers on Molecular Liquids presented at the Annual Meeting of the EMLG/JMLG 2006, held in Barcelona, Spain – Preface
Journal of Molecular Liquids 136, 183-183 (2007)

 

M. C. Gordillo, J. Martí
High temperature behavior of water inside flat graphite nanochannels
Physical Review B 75, 085406/1-5 (2007)

 

J. Martí, G. Nagy, E. Guàrdia, M. C. Gordillo
Molecular Dynamics Simulation of Liquid Water Confined inside Graphite Channels: Dielectric and Dynamical Properties
Journal of Physical Chemistry B 110, 23987-23994 (2006)

 

J. Martí, G. Nagy, M. C. Gordillo, E. Guàrdia
Molecular simulation of liquid water confined inside graphite channels: Thermodynamics and Structural properties
Journal of Chemical Physics 124, 094703/1-7 (2006)

 

R. Palomar, G. Sesé
The role of hydrogen bonding in supercooled methanol
Journal of Physical Chemistry B 109, 499-507 (2005)

 

K. B. Moller, R. Rey , J. T. Hynes
Theoretical perspectives on ultrafast IR spectroscopy in water,

in Time resolved vibrational spectroscopy, Proceedings of the XI TRVS International Conference, edited by S. Califano, P. Foggi and R. Righini
(Leo S. Olschki, Florence, 2005)

 

K. B. Moller, R. Rey , J. T. Hynes
On ultrafast IR spectroscopy in water,

in Femtochemistry and Femtobiology: Ultrafast Events in Molecular Science, edited by J.T.Hynes and M. Martin
(Elsevier 2004) pp 177-180.

 

R. Rey, K. B. Moller , J. T. Hynes
Ultrafast vibrational population dynamics of water and related systems: a theoretical perspective
Chemical Reviews 104, 1915-1928 (2004)

 

K. B. Moller, R. Rey , J. T. Hynes
On hydrogen bond dynamics in water and ultrafast infrared spectroscopy: a theoretical study
Journal of Physical Chemistry A 108, 1275-1289 (2004)

 

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

 

E. Guàrdia, J. Martí
Density and temperature effects on the orientational and dielectric properties of supercritical water
Physical Review E 69, 011502/1-11 (2004)

 

J.A. Padró, J. Martí
Response to Comment on An interpretation of the low-frequency spectrum of liquid water [Journal of Chemical Physics 118, 452 (2003)]
Journal of Chemical Physics 120, 1659-1660 (2004)

 

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

 

M.C. Gordillo, J. Martí
Water on the outside of carbon nanotube bundles
Physical Review B 67, 205425/1-4 (2003)

 

J.A. Padró, J. Martí
An interpretation of the low-frequency spectrum of liquid water
Journal of Chemical Physics 118, 452-453 (2003)

 

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

 

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

 

E. Guàrdia, J. Martí
Density dependence of reorientational motions in supercritical water
Journal of Molecular Liquids 101, 137-147 (2002)

 

E. Guàrdia, J. Martí, J. A. Padró, L. Saiz, A. V. Komolkin
Dynamics in hydrogen-bonded liquids: water and alcohols
Journal of Molecular Liquids 96, 3-17 (2002)

 

E. Guàrdia, J. Martí, J. A. Padró, L. Saiz, A. V. Komolkin
Dynamics in hydrogen-bonded liquids: water and alcohols
Journal of Molecular Liquids 96, 3-17 (2002)


G. Sesé, R. Palomar
Molecular dynamics studies of supercooled ethanol
Journal of Chemical Physics 114, 9975-9981 (2001)


L. Saiz, J. A. Padró, E. Guàrdia
Structure of liquid ethylene glycol: A molecular dynamics simulation study with different force fields
Journal of Chemical Physics 114, 3187-3199 (2001)


J. Martí, M. C. Gordillo

Temperature effects on the static and dynamic properties of liquid water inside nanotubes
Physical Review E 64, 021504-1--021504-6 (2001)

 

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

 

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

 

J. Martí , M. C. Gordillo
Effects of confinement on the vibrational spectra of liquid water adsorved in carbon nanotubes
Physical Review B 63, 165430-1--165430-5 (2001).

 

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

 

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

 

A. V. Egorov, A. V. Komolkin, V. I. Chizhik, J. A. Padró, E. Guàrdia
Molecular dynamics simulation of the structure of water in a wide temperature range
Russian Journal of Physical Chemistry 74, 1650-1654 (2000)

 

L. Saiz, E. Guàrdia, J. A. Padró

Dielectric properties of liquid ethanol. A computer simulation study
Journal of Chemical Physics 113, 2814-2822 (2000)


R. Rey

Isochoric temperature differentials from the computed density of the extended simple point charge model of water
Molecular Simulation 22, 169-182 (1999)

 

J. Martí, J. A. Padró
Rotation-vibration coupling in liquid water investigated by molecular dynamics simulation
Molecular Simulation 23, 55-62 (1999)

 

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


L. Saiz, J. A.Padró, E.Guàrdia
Dynamics and hydrogen bonding in liquid ethanol
Molecular Physics 97, 897-906 (1999)


J.A.Padró, L.Saiz, E.Guàrdia
Hydrogen bonding in liquid alcohols: a computer simulation study
Journal of Molecular Structure 416, 243-248 (1997)


L.Saiz, J. A. Padró, E. Guàrdia
Structure and dynamics in liquid ethanol
Journal of Physical Chemistry B 101, 78-86 (1997)

 

R. Rey, J. T. Hynes
Vibrational energy relaxation of HDO in D2O
Journal of Chemical Physics 104, 2356-2368 (1996)


J. Martí, J. A. Padró, E. Guàrdia
Molecular dynamics simulation of liquid water along the coexistence curve: Hydrogen bonds  and vibrational spectra
Journal of Chemical Physics 105, 639-649 (1996)

 

J. Martí, J. A. Padró, E. Guàrdia
A molecular dynamics study of heavy water steam
Molecular Physics 86, 263-271 (1995)

 

J. Martí, E. Guàrdia, J. A. Padró
Dielectric properties and infrared spectra of liquid water: influence of the dynamic cross correlations
Journal of Chemical Physics 101, 10883-10891 (1994)

 

J. A. Padró, J. Martí, E. Guàrdia
Molecular dynamics simulation of liquid water at 523 K
Journal of Physics Condensed Matter 6, 2283-90 (1994)

 

J. Martí, J. A. Padró, E. Guàrdia
Computer simulation of molecular motions in liquids: infrared spectra of water and heavy water
Molecular Simulation 11, 321-336 (1993)

 

J. Casulleras, E. Guàrdia
Computer simulation of liquid methanol. II. System size effects
Molecular Simulation 8, 273-283 (1992)


J. Casulleras, E. Guàrdia

Computer simulation of liquid methanol. I. Molecular dynamics on a supernode transputer array
Molecular Simulation 7, 155-169 (1991)