Theoretical models and methodologies for the study of molecular liquids

1- Efficient recursive Adams-Bashforth methods in molecular dynamics simulations of N-body systems interacting through pairwise potentials
Marti, J. ; Díaz, B.
Molecular Simulation 46 1248-1254 (2020)

2- Potentials of mean force in acidic proton transfer reactions in constrained geometries
Marti, J.
Molecular Simulation 43 134-140 (2016)

3- Generalized equipartition theorem and confining walls
Rey, R.
American journal of physics 83 539-544 (2015)

4- The force matching approach to multiscale simulations: merits, shortcomings, and future perspectives
Masia, M. ; Guardia, E. ; Nicolini, P.
International Journal of Quantum Chemistry 114 1036-1040 (2014)

5- Shortcomings of the standard Lennard-Jones dispersion term in water models, studied with force matching
Nicolini, P. ; Guardia, E. ; Masia, M.
Journal of Chemical Physics 139 184111 (2013)

6- Aqueous halide potentials from force matching of Car-Parrinello data
Spangberg, D. ; Guardia, E. ; Masia, M.
Computational and Theoretical Chemistry 982 58-65 (2012)

7- Fitting properties from density functional theory based molecular dynamics simulations to parameterize a rigid water force field
Sala Viñas, J. ; Guardia, E. ; Marti, J. ; Spangberg, D. ; Masia, M.
Journal of Chemical Physics 136 054103 (2012)

8- The polarizable point dipoles method with electrostatic damping: implementation on a model system
Sala, J.; Guardia, E. ; Masia, M.
Journal of Chemical Physics 133 234101 (2010)

9- On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation
Masia, M. ; Probst, M. ; Rey, R.
Journal of Chemical Physics 123 164505 (2005)

10- On the Performance of Molecular Polarization Methods Close to a Point Charge
Masia, M. ; Probst, M. ; Rey, R.
Computer physics communications 169 331-334 (2005)

11- On the Coupling between Molecular Diffusion and Solvation Shell Exchange
Møller, K. ; Rey, R. ; Masia, M. ; Hynes, J.
Journal of Chemical Physics 122 114508 (2005)

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

13- On the relationship between intramolecular dynamics and the density of states
Canales, M. ; Sese, G.
Molecular simulation 30 529-535 (2004)

14- Reaction rate theory approach to thermodynamic state dependence of hydration shell exchange for Li+(aq)
Masia, M. ; Rey, R.
Journal of Physical Chemistry B 107 2651-2659 (2003)

15- Isochoric temperature differentials from the computed density of the extended simple point charge model of water
Rey, R.
Molecular simulation 22 169-182 (1999)

16- Transformation from internal coordinates to cartesian displacements in the Eckart frame for a triatomic molecule
Rey, R.
Chemical physics 229 217-222 (1998)

17- Rate constants in the spatial diffusion regime for a model based on the generalized langevin equation
Rey, R.
Journal of Chemical Physics 104 1966-1972 (1996)

18- On the effects of truncating the electrostatic interactions:free energies of ion hydration
Kalko, S. ; Sese, G. ; Padro, J.
Journal of Chemical Physics 104 9578-9585 (1996)

19- Conservación de la energía en dinámica molecular: influencia del algoritmo de interacción
Padro, J.; Guardia, E.; Giro, A.
Anales de la Real Sociedad Española de Química 84 405 (1988)

20- Effective pair potentials at the McMillan-Mayer level
Guardia, E.; Gómez-Estévez, J.; Padro, J.
Journal of Chemical Physics 86 6438 (1987)

21- Nonadditivity effects in generalized Langevin dynamics simulation of interacting particles
Guardia, E.; Giro, A.; Padro, J.
Journal of Chemical Physics 84 4569 (1986)