2004

N. Anento, J. A. Padró
Collective dynamic properties in simple crystals: Influence of the structural disorder
Physical Review B, 70, 224211/1-10 (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)

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)

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)

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)

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 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.

J. Martí, F.S. Csajka
Transition path sampling study of flip-flop transitions in model lipid bilayer membranes
Physical Review E 69, 061918/1-7 (2004)

J. Martí
A molecular dynamics transition path sampling study of model lipid bilayer membranes in aqueous environments
Journal of Physics: Condensed Matter, 16, 5669-5678 (2004)

M. Masia, M. Probst , R. Rey
Ethylene carbonate- Li+: a theoretical study of structural and vibrational properties in gas and liquid phases
Journal of Physical Chemistry B 108, 2016-2027 (2004).

M. Masia, M. Probst, R. Rey
On the performance of molecular polarizations methods.I. Water and carbon tetrachloride close to a point charge.
Journal of Chemical Physics 121, 7362-7378 (2004).

M. Masia, R. Rey
Computational study of gamma-butyrolactone and Li+/gamma-butyrolactone in gas and liquid phases.
Journal of Physical Chemistry B 108, 17992-18002 (2004)

Manel Canales, Gemma Sesé
On the Relationship between Intramolecular Dynamics and the Density of
States
Molecular Simulation 30, 529-535 (2004)

F. Mazzanti, A. Polls, J. Boronat, J. Casulleras
High momentum response of liquid 3He
Physical Review Letters 92, 085301/1-4 (2004)

C. Cazorla, J. Boronat
Quantum Monte Carlo study of two-dimensional H2 on a Rb substrate
Journal of Low Temperature Physics 134, 43-48 (2004)

E. Sola, J. Casulleras, J. Boronat
Theoretical search for shell effects in 4He clusters
Journal of Low Temperature Physics 134, 787-792 (2004)

E. Krotscheck, J. Boronat, J. Casulleras, V. Grau, K. Schörkhuber, J. Springer
Collective and single-particle excitations in two- and three-dimensional 3He
Journal of Low Temperature Physics 134, 799-804 (2004)

J. Boronat, C. Cazorla, D. Colognesi, M. Zoppi
Quantum hydrogen vibrational dynamics in LiH: Neutron-scattering measurements and variational Monte Carlo simulations
Physical Review B 69, 174302/1-9 (2004)

L. Brualla, K. Sakkos, J. Boronat, J. Casulleras
Higher order and infinite Trotter-number extrapolations in path integral Monte Carlo
Journal of Chemical Physics 121, 636-643 (2004)

G. E. Astrakharchik, J. Boronat, J. Casulleras, S. Giorgini
Equation of state of a Fermi gas in the BEC-BCS crossover: a quantum Monte Carlo study
Physical Review Letters 93, 200404/1-4 (2004)

M. A. Puigví, Yu. N. Osetsky, A. Serra
Interactions between vacancies and glissile interstitial clusters in iron and copper
Materials Science and Engineering A 365, 101 - 106 (2004)

A. Béré , A. Serra
On the atomic structure of periodic [0001] tilt boundaries in GaN: dislocations mobility and boundary-dislocation interaction
Materials Science and Engineering A 365, 241 - 246 (2004)

M. A. Puigví, A. Serra, N. de Diego, Yu. N. Osetsky , D. J. Bacon
Features of the interactions between a vacancy and interstitial loops in metals
Philosophical Magazin Letters, 84, 257 - 266 (2004)

A. Serra , D. J. Bacon
A model for simulating the motion of line defects in twin boundaries in the HCP metals
Zeitschrift für Metallkunde 95, 242-243 (2004)

J. Kioseoglou, G. P. Dimitrakopulos, Ph. Komninou, H. M. Polatoglou, A. Serra,
A. Béré, G. Nouet, Th. Karakostas
Junction lines of inversion domain boundaries with stacking faults in GaN
Physical. Review B 70, 115331/1-7 (2004)

A. Serra, D. J., Bacon, Yu. N. Osetsky,
The mobility of interfacial defects in the hcp metals, in Computational Modelling and Simulation of Materials, eds. P.Vincenzini and A. Lami, Advan. in Sci. and Tech., Techna
Group (Faenza), 42 (2004) 465-472.

A. Serra, D. J., Bacon, Yu. N. Osetsky,
'Computer Simulation of the Atomic Scale of Twin Boundary Motion in the HCP Metals',
Proceedings of Microstructure Effects on the Mechanics of Materials-2 (2004), 311

M. A. Puigví , A. Serra, Yu. N. Osetsky,
'Vacancy-related Changes on the Structure and Mobility of Interstitial Clusters in Cubic Metals ',
Proceedings of Microstructure Effects on the Mechanics of Materials-2 (2004), 548