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Ionic solutions

J. Sala, E. Guàrdia, J. Martí

Specific ion effects in aqueous electrolyte solutions confined within graphene slabs

Physical Chemistry Chemical Physics 14, 10799-10808 (2012)

 

D. Spångberg, E. Guàrdia, M. Masia

Aqueous halide potentials from force matching of Car–Parrinello data

Computational and Theoretical Chemistry 982, 58-65 (2012)

 

E. Guàrdia, A. M. Calvo, M. Masia

How Polarization Damping Affects Ion Solvation Dynamics

Theoretical Chemical Accounts 131, 1152 (2012)

 

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, M. Masia

Improving the force matching algorithm: Application to a simple point charge flexible model of water

Computer Physics Communications 182, 1954-1957 (2011)

 

P. Videla, J. Sala, J. Martí, E. Guàrdia, D. Laria

Aqueous electrolytes confined within functionalized silica nanopores

Journal of Chemical Physics 135, 104503/1-6 (2011)

 

D. Laage, G. Stirnemann,  F. Sterpone,  R. Rey, J. T. Hynes

Reorientation and Allied Dynamics in Water and Aqueous Solutions

Annual Review of Physical Chemistry 62, 395-416 (2011)

J. Sala, E. Guàrdia, J. Martí

Effects of concentration on structure, dielectric, and dynamic properties of aqueous NaCl solutions using a polarizable model

Journal of Chemical Physics 132, 214505/1-11 (2010)

 

J. Sala, E. Guàrdia, M. Masia

The polarizable point dipoles method with electrostatic damping: Implementation on a model system

Journal of Chemical Physics 133, 234101/1-14 (2010)

 

E. Guàrdia , I. Skarmoutsos, M. Masia
On ion and molecular polarization of halides in water
Journal of Chemical Theory and Computation 5, 1449-1453 (2009)

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


J. Rodriguez, J. Martí, E. Guàrdia, D. Laria
Exploring the picosecond time domain of the solvation dynamics of coumarin 153 within β-cyclodextrins
Journal of Physical Chemistry B 112, 8990 (2008)

 

J. Rodríguez, J. Martí, E. Guàrdia, D. Laria
Protons in non-ionic aqueous reverse micelles
Journal of Physical Chemistry B 111, 4432-4439 (2007)

 

B. Nigro, S. Re, D. Laage, R. Rey and J.T. Hynes
On the ultrafast infrared spectroscopy of anion hydration shell hydrogen bond dynamics
J. Phys. Chem. A 110, 11237-11243 (2006)

 

M. Masia, M. Probst, R. Rey
Polarization damping in halide-water dimmers
Chemical Physics Letters 420, 267-270 (2006)

 

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

 

E. Guàrdia, J. Martí, J. A. Padró
Ion solvation in aqueous supercritical electrolyte solutions at finite concentrations: a computer simulation study
Theoretical Chemistry Accounts 115, 161-169 (2006)

 

E. Guàrdia, J. Martí, D. Laria
Reorientational dynamics of water molecules in aqueous ionic solutions at supercritical conditions: A computer simulation study
Journal of Molecular Liquids 125, 107-114 (2006)

 

M. Masia , M. Probst, R. Rey,
On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation
Journal of Chemical Physics 123, 164505/1-13 (2005)

 

M. Masia , M. Probst, R. Rey,
On the performance of molecular polarization methods close to a point charge
Computer Physics Communications 169, 331-334 (2005)

 

K.B. Moller, R. Rey, M. Masia, J.T. Hynes
On the coupling between molecular diffusion and solvation shell exchange
Journal of Chemical Physics 122, 114508/1-12 (2005)

 

M. Masia, R. Rey
Diffusion coefficient of ionic solvation shell molecules
Journal of Chemical Physics 122, 094502/1-5 (2005)

 

E. Guàrdia, J. Martí, L. García-Tarrés, D. Laria
A molecular dynamics simulation study of hydrogen bonding in aqueous ionic solutions
Journal of Molecular Liquids 117, 63-67 (2005)

 

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)

 

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, 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)

 

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)

 

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)

 

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

 

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

 

E. L. Sibert, R. Rey
Vibrational relaxation in liquid chloroform following ultrafast excitation of the CH stretch fundamental
Journal of Chemical Physics 116, 237-257 (2002)

 

E. Llanta, K. Ando, R. Rey
Fluctuating charge study of polarization effects in chlorinated organic liquids
Journal of Physical Chemistry B 105, 7783-7791 (2001)

 

J. T. Hynes, R. Rey
Coulomb force and intramolecular energy flow effects for vibrational energy transfer for small molecules in polar solvents
in "Ultrafast Infrared and Raman Spectroscopy", ed. M.D. Fayer
Marcel Dekker, New York (2001)

 

J. Martí
Transition path sampling study of the local molecular structure in the aqueous solvation of sodium chloride
Molecular Simulation 27, 169-185 (2001)

 

J. Martí, F. S. Csajka, D. Chandler
Stochastic transition pathways in the aqueous sodium chloride dissociation process
Chemical Physics Letters 328, 169-176 (2000)

 

J. Martí, F. S.Csajka
The aqueous solvation of sodium chloride: A Monte Carlo transition path sampling study
Journal of Chemical Physics 113, 1154-1161 (2000)

 

E. Guàrdia, R. Pinzón
On the solvation shell of Na+ and Cl- ions in acetonitrile: A computer simulation study
Journal of Molecular Liquids 85, 33-44 (2000)

 

E. Guàrdia, G. Sesé, J. A. Padró, S. G. Kalko
Molecular Dynamics simulation of Mg2+ and Ca2+ ions in water
Journal of Solution Chemistry 28, 1113-1126 (1999)

 

S. G. Kalko, E.Guàrdia, J.A.Padró
Molecular Dynamics simulation study of the hydration of the alanine dipeptide
Journal of Physical Chemistry B 103, 3935-3941 (1999)

 

R. Rey, J. T. Hynes
Vibrational phase and energy relaxation of CN- in water
Journal of Chemical Physics 108, 142-153 (1998)

 

M. Canales, G. Sesé
Generalized Langevin dynamics simulations of NaCl electrolyte solutions
Journal of Chemical Physics 109, 6004-6011 (1998)

 

G. Sesé, J. A. Padró
Solvation dynamics: The role of hydrogen bonding
Journal of Chemical Physics 108, 6347-6352 (1998)

 

L.García-Tarrés, E.Guàrdia
Hydration dynamics of a tetramethylamonium ion in water. A computer simulation study
Journal of Physical Chemistry B 102 , 7448-7454 (1998)

 

J. A. Padró, E. Guàrdia
Molecular dynamics simulation of HCl in liquid argon
Journal of Molecular Liquids 70, 199-213 (1996)

 

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

 

R. Rey, J. T. Hynes
Hydration shell exchange kinetics: an MD study for Na+(aq)
Journal of Physical Chemistry 100, 5611-5615 (1996)

 

G. Sesé, E. Guàrdia, J. A. Padró
Molecular dynamics study of Na+ and Cl- in methanol
Journal of Chemical Physics 105, 8826-8834 (1996)

 

E. Guàrdia, J. A. Padró, J. Martí
Intermolecular vibrational spectra of water in ionic aqueous solutions
in "Femtochemistry: Ultrafast Chemical and Physical Processes in Molecular Systems" ed. M. Chergui
World Cientific (1996), pp. 554-557

 

S. Kalko, G. Sesé, J. A. Padró
On the effects of truncating the electrostatic interactions::Free energies of ion hydration
Journal of Chemical Physics 104, 9578-9585 (1996)

 

E. Guàrdia, J. A. Padró
On the influence of the ionic charge on the mean force potential of ion-pairs in water
Journal of Chemical Physics 104, 7219-23 (1996)

 

E. Guàrdia, J. A. Padró
On the structure and dynamic properties of aqueous solutions: Molecular dynamics simulation  of Cl- and Cl2- in water
Molecular Simulation 17, 83-94 (1996)

 

G. Sesé, E. Guàrdia, J. A. Padró
Ionic association of Na+-Cl-, Na+-Na+, Cl--Cl- in methanol: Mean force potentials and friction kernels
Journal of Physical Chemistry 99, 12647-12654 (1995)

 

E. Guàrdia, J. A. Padró
Response to Comment on "Mean force potential for the calcium- chloride ion-pair in water"
Journal of Chemical Physics 102, 3485 (1995)

 

A. Medina, A. Calvo Hernández, S. Velasco, E. Guàrdia
Far-infrared spectra of HCl in dense Ar and time-dependent anisotropic potential autocorrelation functions: A molecular dynamics simulation study
Journal of Chemical Physics 100, 252-261 (1994)

 

E. Guàrdia, A. Robinson, J. A. Padró
Mean force potential for the calcium-chloride ion-pair in water
Journal of Chemical Physics 99, 4429-4432 (1993)

 

J. A. Padró
Computer simulation of macromolecules in solution: modelling of solvent effects on ions in water
in "Complex fluids" ed. L. Garrido
Lecture Notes in Physics 415,  Springer (1993) pp. 199-208

 

R. Rey, E. Guàrdia
Dynamical aspects of the Na+-Cl- ion pair association in water
Journal of Physical Chemistry 96, 4712-4718 (1992)

 

R. Rey, E. Guàrdia, J. A. Padró
Generalized Langevin dynamics simulation of activated processes in solution: ion pair interconversion in water
Journal of Chemical Physics 97, 8276-84 (1992)

 

R. Rey, E. Guàrdia, J. A. Padró
Friction kernels for the relative dynamics of ion-pairs
Journal of Chemical Physics 97, 1343-52 (1992)

 

E. Guàrdia, R. Rey, J. A. Padró
Statistical errors in constrained molecular dynamics calculations of the mean force potential
Molecular Simulation 9, 201-211 (1992)

 

E. Guàrdia, R. Rey, J. A. Padró
Na+-Na+ and Cl--Cl- ion pairs in water: mean force potential by constrained molecular dynamics
Journal of Chemical Physics 95, 2823-31 (1991)

 

E. Guàrdia, R. Rey, J. A. Padró
Potential of mean force by constrained molecular dynamics: a sodium chloride ion-pair in water
Chemical Physics 155, 187-195 (1991)