[- 2020] [2019-2010] [2009-2000] [1999-1990] [1989-1981]
Computation of electrical conductivities of aqueous electrolyte solutions: Two surfaces, one property
Samuel Blazquez, Jose L. F. Abascal, Jelle Lagerweij, Parsa Habibi, Poulumi Dey, Thijs J. H. Vlugt, Othonas A. Moultos and Carlos Vega
Journal of Chemical Theory and Computation 19, 5380-5393 (2023)
[PDF]
On the possible locus of the liquid¿liquid critical point in real water from studies of supercooled water using the TIP4P/Ice model
Jorge R. Espinosa, Jose Luis F. Abascal, Lucia F. Sedano, Eduardo Sanz and Carlos Vega
Journal of Chemical Physics 158, 204505 (2023)
[PDF]
The Madrid-2019 force field for electrolytes in water using TIP4P/2005 and scaled charges: Extension to the ions F¿, Br¿, I¿, Rb+, and Cs+
S. Blazquez, M. M. Conde, J. L. F. Abascal and C. Vega
Journal of Chemical Physics 152, 044505 (2022)
[PDF]
"In Silico" Seawater
Ivan M. Zeron, Miguel A. Gonzalez, Edoardo Errani, Carlos Vega and Jose L. F. Abascal
Journal of Chemical Theory and Computation 17, 1715-1725 (2021)
.
[PDF]
Effect of dissolved salt on the anomalies of water at negative pressure
Alberto Zaragoza, Chandra Shekhar Pati Tripathi, Miguel A. Gonzalez, Jose Luis F. Abascal, Frederic Caupin and Chantal Valeriani
Journal of Chemical Physics 152, 194501 (2020)
[PDF]
Scaled charges at work: Salting out and interfacial tension of methane with electrolyte solutions from computer simulations
S. Blazquez, I.M. Zeron, M.M. Conde, J.L.F. Abascal and C. Vega
Fluid Phase Equilibria 513, 112548 (2020)
[PDF]
A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl-, and SO42- in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions
I. M. Zeron, J. L. F. Abascal, and C. Vega
Journal of Chemical Physics 151, 134504 (2019)
[PDF]
A potential model for sodium chloride solutions based on the TIP4P/2005 water
model
A. L. Benavides, M. A. Portillo, V. C. Chamorro, J. R. Espinosa, J. L. F. Abascal, and C. Vega
Journal of Chemical Physics 147, 104501 (2017)
[PDF]
Estimating the solubility of 1:1 electrolyte aqueous
solutions: the chemical potential difference rule
A.L. Benavides, M.A. Portillo, J.L.F. Abascal & C. Vega
Molecular Physics 115, 1301-1308 (2017)
[PDF]
Two-structure thermodynamics for the TIP4P/2005 model of water covering supercooled and deeply stretched regions
John W. Biddle, Rakesh S. Singh, Evan M. Sparano, Francesco Ricci, Miguel A. Gonzalez, Chantal Valeriani, Jose L. F. Abascal, Pablo G. Debenedetti, Mikhail A. Anisimov and Frederic Caupin
Journal of Chemical Physics 146, 034502 (2017)
[PDF]
Copyright (2017) American Institute of Physics. This article may be downloaded for personal use only.
Molecular mechanism for cavitation in water under tension
Georg Menzl, Miguel A. Gonzalez, Philipp Geiger, Frédéric Caupin, Jose L. F. Abascal, Chantal Valeriani and Christoph Dellago
PNAS 113, 13582-13587 (2016)
[PDF]
A comprehensive scenario of the thermodynamic anomalies of water using the TIP4P/2005 model
Miguel A. González, Chantal Valeriani, Frédéric Caupin and José L. F. Abascal
Journal of Chemical Physics 145, 054505 (2016)
[PDF]
[Suppl. Info]
Copyright (2016) American Institute of Physics. This article may be downloaded for personal use only.
Equation of state for water and its line of density maxima down to -120 MPa
G. Pallares, M. A. Gonzalez, J. L. F. Abascal, C. Valeriani and F. Caupin
Physical Chemistry Chemical Physics 18, 5896-5900 (2016)
[PDF]
Bubble nucleation in simple and molecular liquids via the largest spherical cavity method
M. A. Gonzalez, J. L. F. Abascal, C. Valeriani and F. Bresme
Journal of Chemical Physics 142, 154903 (2015)
[PDF]
Copyright (2015) American Institute of Physics. This article may be downloaded for personal use only.
Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling
M. A. Gonzalez, E. Sanz, C. McBride, J. L. F. Abascal, C. Vega and C. Valeriani
Physical Chemistry Chemical Physics 16, 24913-24919 (2014)
[PDF]
Detecting vapour bubbles in simulations of metastable water
M. A. Gonzalez, G. Menzl, J. L. Aragones, P. Geiger, F. Caupin, J. L. F. Abascal, C. Dellago and C. Valeriani
Journal of Chemical Physics 141, 18C511 (2014)
[PDF]
Copyright (2014) American Institute of Physics. This article may be downloaded for personal use only.
Anomalies in bulk supercooled water at negative pressure
G. Pallares, M. E. M. Azouzia, M. A. Gonzalez, J. L. Aragones, J. L. F. Abascal, C. Valeriani and F. Caupin
PNAS 111, 7936-7941 (2014)
[PDF]
Determining the phase diagram of water from direct coexistence simulations: The
phase diagram of the TIP4P/2005 model revisited
M. M. Conde, M. A. Gonzalez, J. L. F. Abascal, and C. Vega
Journal of Chemical Physics 139, 154505 (2013)
[PDF]
Copyright (2013) American Institute of Physics. This article may be downloaded for personal use only.
Homogeneous ice nucleation at moderate supercooling from molecular simulation
E. Sanz, C. Vega, J. R. Espinosa, R. Caballero-Bernal, J. L. F. Abascal, and C. Valeriani
Journal of the American Chemical Society 135, 15008-15017 (2013)
.
Homogeneous bubble nucleation in water at negative pressure: A Voronoi polyhedra analysis
José L. F. Abascal, Miguel Angel González, Juan L. Aragonés and C. Valeriani
Journal of Chemical Physics 138, 084508 (2013)
[PDF]
Copyright (2013) American Institute of Physics. This article may be downloaded for personal use only.
A flexible model for water based on TIP4P/2005
Miguel A. González and José L. F. Abascal
Journal of Chemical Physics 135, 224516 (2011)
[PDF]
Copyright (2011) American Institute of Physics. This article may be downloaded for personal use only.
Physics and chemistry of water and ice (Editorial)
Carlos Vega and José Luis F. Abascal and Pablo G. Debenedetti
Physical Chemistry Chemical Physics 13, 19660 (2011)
[PDF]
Simulating water with rigid non-polarizable models: a general perspective
Carlos Vega and José L. F. Abascal
Physical Chemistry Chemical Physics 13, 19663 (2011)
[PDF]
[Test Worksheet]
Equation of state and compressibility of supercooled water: Simulations and experiment
José L. F. Abascal and Carlos Vega
Journal of Chemical Physics 134, 186101 (2011)
[PDF]
Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only.
Widom line and the liquid-liquid critical point for the TIP4P/2005 water model
José L. F. Abascal and Carlos Vega
Journal of Chemical Physics 133, 234502 (2010)
[PDF]
Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only.
The shear viscosity of rigid water models
Miguel Angel González and José L. F. Abascal
Journal of Chemical Physics 132, 096101 (2010)
[PDF]
[Supplemental materials]
Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only.
Heat capacity of water: A signature of nuclear quantum effects
C. Vega, M. M. Conde, C. McBride, J. L. F. Abascal, E. G. Noya, R. Ramirez, and L. M. Sesé
Journal of Chemical Physics 132, 046101 (2010)
[PDF]
Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only.
Anomalies in water as obtained from computer simulations of the TIP4P/2005
model: density maxima, and density, isothermal compressibility and heat
capacity maxima
H.L. Pi, J.L. Aragones, C. Vega, E.G. Noya, J.L.F. Abascal, M.A. Gonzalez
and C. McBride
Molecular Physics 107, 365-374 (2009)
[PDF]
What ice can teach us about water interactions:
a critical comparison of the performance of different water models
C. Vega, J. L. F. Abascal, M. M. Conde and J. L. Aragones
Faraday Discussions 141, 251-276 (2009)
[PDF]
Triple points and coexistence properties of the dense phases of water
calculated using computer simulation
Jose L. F. Abascal, Eduardo Sanz and Carlos Vega
Physical Chemistry Chemical Physics 11, 556-562 (2009)
[PDF]
Determination of phase diagrams via computer simulation:
Methodology and applications to water, electrolytes and proteins
C. Vega, E. Sanz, J.L.F. Abascal and E.G. Noya
Journal of Physics: Condensed Matter 20, 153101-153139 (2008)
[PDF]
Properties of ices at 0 K: A test of water models
J.L. Aragones, E.G. Noya, J.L.F. Abascal, and C. Vega
Journal of Chemical Physics 127, 154518 (2007)
[PDF]
The Water Forcefield: Importance of Dipolar and Quadrupolar Interactions
J.L.F. Abascal and C. Vega
Journal of Physical Chemistry C 111, 15811-15822 (2007)
[PDF]
Dipole-quadrupole force ratios determine the ability of potential models
to describe the phase diagram of water
L. F. Abascal and Carlos Vega
Physical Review Letters 98, 237801 (2007)
[PDF]
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The melting point of hexagonal ice (Ih) is strongly dependent on the
quadrupole of the water models
Jose L. F. Abascal and C. Vega Phys. Chem. Chem. Phys. 9, 2775-2778 (2007) [PDF]
|
Ice: a fruitful source of information about liquid water
J.L.F. Abascal, R. Garcia Fernandez, L.G. MacDowell, E. Sanz and C. Vega
Journal of Molecular Liquids 136, 214-220 (2007)
[PDF]
Computer simulation of the ionic atmosphere around Z-DNA
J.L.F. Abascal, M. Domercq and J.C. Gil Montoro
Journal of Physical Chemistry B 110, 25080-25090 (2006)
[PDF]
[DOI]
The melting temperature of the six site potential model of water
José L.F. Abascal, Ramón García Fernández and Carlos Vega
Journal of Chemical Physics 125, 166101 (2006)
[PDF]
[DOI]
Vapor-liquid equilibria from the triple point up to the critical point for the
new generation of TIP4P like models: TIP4P/Ew, TIP4P/2005 and TIP4P/Ice
C. Vega, J. L. F. Abascal and I. Nezbeda
Journal of Chemical Physics 125, 034503 (2006)
[PDF]
[DOI]
The melting point of ice Ih for common water models calculated
from direct coexistence of the solid-liquid interface
Ramón García Fernández, José L.F. Abascal and Carlos Vega
Journal of Chemical Physics 124, 144506 (2006)
[PDF]
[DOI]
A general purpose model for the condensed phases of water: TIP4P/2005
J.L.F. Abascal and C. Vega
Journal of Chemical Physics 123, 234505 (2005)
[PDF]
[DOI]
Can simple models describe the phase diagram of water?
C. Vega, J.L.F. Abascal, E. Sanz, L.G. MacDowell and C. McBride
Journal of Physics: Condensed Matter 17, S3283-S3288 (2005)
[PDF]
[DOI]
Relation between the melting temperature and the temperature of
maximum density for the most common models of water
C. Vega and J.L.F. Abascal
Journal of Chemical Physics 123, 144504 (2005)
[PDF]
[DOI]
A potential model for the study of ices and amorphous water: TIP4P/Ice
J.L.F. Abascal, E. Sanz, R. García Fernández and C. Vega
Journal of Chemical Physics 122, 234511 (2005)
[PDF]
[DOI]
Radial distribution functions and densities for the SPC/E, TIP4P and
TIP5P models for liquid water and ices Ih, Ic, II, III, IV, V, VI, VII,
VIII, IX, XI and XII
C. Vega, C. McBride, E. Sanz and J.L.F. Abascal
Physical Chemistry Chemical Physics 7, 1450-1456 (2005)
[PDF]
[DOI]
The melting temperature of the most common models of water
C. Vega, E. Sanz and J.L.F. Abascal
Journal of Chemical Physics 122, 114507 (2005)
[PDF]
[DOI]
The range of metastability of ice-water melting for two simple models of water
C. McBride, E. Sanz, C. Vega and J.L.F. Abascal
Molecular Physics 103, 1-5 (2005)
[PDF]
[DOI]
Formation of high density amorphous ice by decompression of ice VII and
ice VIII a 135 K
C. McBride, C. Vega, E. Sanz and J.L.F. Abascal
Journal of Chemical Physics 121, 11907-11911 (2004)
[PDF]
[DOI]
Computer simulation of the thermodynamics of the B- to Z-DNA transition:
effect of the ionic size and charge
J.L.F. Abascal and J.C. Gil Montoro
Molecular Physics 102, 2141-2148 (2004)
[PDF]
[DOI]
Combinatorial entropy and phase diagram of partially ordered ices
L.G. MacDowell, E. Sanz, C. Vega and J.L.F. Abascal
Journal of Chemical Physics 121, 10145-10158 (2004)
[PDF]
[DOI]
Tracing the phase diagram of the four-site water potential (TIP4P)
E. Sanz, C. Vega, J.L.F. Abascal and L.G. MacDowell
Journal of Chemical Physics 121, 1165-1166 (2004)
[PDF]
[DOI]
Phase Diagram of Water from Computer Simulation
E. Sanz, C. Vega, J.L.F. Abascal and L.G. MacDowell
Physical Review Letters 92, 255701 (2004)
[PDF]
[DOI]
Characterization of the order-disorder transition of a charged hard sphere
model
J.L.F. Abascal, C. Vega, C. McBride and F. Bresme
Physical Review E 68, 052501 (2003)
[PDF]
[DOI]
The fluid-solid equilibrium for a charged hard sphere model revisited
C. Vega, J.L.F. Abascal, C. McBride and F. Bresme
Journal of Chemical Physics 119, 964-971 (2003)
[PDF]
[DOI]
Study of the triplet and pair structure of strong electrolytes modeled via
truncated Coulomb interactions
S. Jorge, E. Lomba and J.L.F. Abascal
Journal of Chemical Physics 117, 3763-3771 (2002)
[PDF]
[DOI]
Theory and Simulation of the Triplet Structure Factor and Triplet direct
correlation functions in binary mixtures
S. Jorge, E. Lomba and J.L.F. Abascal
Journal of Chemical Physics 116, 730-736 (2002)
[PDF]
[DOI]
An inhomogeneous integral equation for the triplet structure of binary
liquids
S. Jorge, E. Lomba and J.L.F. Abascal
Journal of Chemical Physics 114, 3562 (2001)
[PDF]
[DOI]
Ionic distribution around simple B-DNA models. III.
The effect of ionic charge
J.L.F. Abascal and J.C. Gil Montoro
Journal of Chemical Physics 114, 4277-4284 (2001)
[PDF]
[DOI]
Order-Disorder Transition in the Solid Phase of a
Charged Hard Sphere Model
F. Bresme, C. Vega and J.L.F. Abascal
Physical Review Letters 85, 3217-3220 (2000)
[PDF]
[DOI]
On the triplet structure of binary liquids
S. Jorge, G. Kahl, E. Lomba and J.L.F. Abascal
Journal of Chemical Physics 113, 3302-3309 (2000)
[PDF]
[DOI]
Computer simulation results for the free-energy difference between B-DNA and
Z-DNA
José L F Abascal and Juan Carlos Gil Montoro
Journal of Physics: Condensed Matter 12, A327-A332 (2000)
[PDF]
[DOI]
The role of the molecular shape on the conformational transition
from B- to Z-DNA
J.L.F. Abascal and J.C. Gil Montoro,
Journal of Chemical Physics 110, 11094-11095 (1999)
[PDF]
[DOI]
The radial boundary of polyelectrolyte solutions containing asymmetrical
salts
J.C. Gil Montoro and J.L.F. Abascal,
Molecular Simulation 21, 249-255 (1999)
[PostScript]
Ionic distribution around simple DNA models. II. Deviations from
cylindrical symmetry
J.C. Gil Montoro and J.L.F. Abascal,
Journal of Chemical Physics 109, 6200-6210 (1998)
[PDF]
[DOI]
The free energy difference between simple models of B- and Z-DNA.
Computer simulation and theoretical predictions
J.C. Gil Montoro and J.L.F. Abascal,
Journal of Chemical Physics 106, 8239-8253 (1997)
[PDF]
[DOI]
Influence of association on the liquid-vapor phase coexistence of simple
systems
F. Bresme, E. Lomba, and J.L.F. Abascal,
Journal of Chemical Physics 106, 1569-1575 (1997)
[PDF]
[DOI]
Theory and simulation of central force model potentials: Application to
homonuclear diatomic molecules
F. Bresme, J.L.F. Abascal and E. Lomba,
Journal of Chemical Physics 105, 10008-10021 (1996)
[PDF]
[DOI]
Fluid-solid equilibrium of a charged hard spheres model
C. Vega, F. Bresme and J.L.F. Abascal,
Physical Review E 54, 2746-2760 (1996)
[PDF]
[DOI]
A method for the computer simulation of the free energy difference in
conformational changes of polyelectrolytes. Application to the B to Z-DNA
transition
J.C. Gil Montoro and J.L.F. Abascal,
Europhysics Letters 34, 471-476 (1996)
[PDF]
Discrete charge effects in the structure of ions around polyelectrolyte
models
J.C. Gil Montoro and J.L.F. Abascal
Molecular Physics 89, 1071-1086 (1996)
[PDF]
[DOI]
Ionic distribution around simple DNA models. I. Cylindrically averaged
properties
J.C. Gil Montoro and J.L.F. Abascal,
Journal of Chemical Physics 103, 8273-8284 (1995)
[PDF]
[DOI]
Monte Carlo simulation and integral equation of the restricted primitive model
near the critical region
F. Bresme E. Lomba, J.J. Weis and J.L.F. Abascal,
Physical Review E 51, 289-296 (1995)
[PDF]
[DOI]
A modulated bulk as a fuzzy boundary for the simulation of long-ranged
inhomogeneous systems
J.C. Gil Montoro and J.L.F. Abascal,
Molecular Simulation 14, 313-329 (1995)
[Compressed PostScript]
(figures not available)
Ionic association in electrolytes: A Voronoi polyhedra analysis
J.C. Gil Montoro, F. Bresme and J.L.F. Abascal,
Journal of Chemical Physics 101, 10892-10898 (1994)
[PDF]
[DOI]
Connectivity in a binary mixture of randomly centered spheres with selective
particle clustering
F. Bresme and J.L.F. Abascal,
Journal of Chemical Physics 100, 1769-1770 (1994)
[PDF]
[DOI]
The influence of concentration and ionic strength on the cluster structure of
highly charged electrolyte solutions
J.L.F. Abascal, F. Bresme and P. Turq,
Molecular Physics 81, 143-156 (1994)
[PDF]
[DOI]
Pair connectedness functions and percolation in highly charged electrolyte
solutions
F. Bresme and J.L.F. Abascal
Journal of Chemical Physics 99, 9037-9046 (1993)
[PDF]
[DOI]
Monte Carlo simulations of a hydrophobic weak polyelectrolyte.
Charge distribution as a function of conformation
J.L.F. Abascal, A.P. Sassi, H.W. Blanch and J.M. Prausnitz
Journal of Chemical Physics 99, 4231-4232 (1993)
[PDF]
[DOI]
The Voronoi polyhedra as tools for structure determination
in simple disordered systems
J.C. Gil Montoro and J.L.F. Abascal,
Journal of Physical Chemistry 97, 4211-4215 (1993)
[PDF]
[DOI]
Monte Carlo simulation of the equation of state of hard tetrahedral
molecules
J.C. Gil Montoro and J.L.F. Abascal,
Molecular Physics 76, 1411-1421 (1992)
[PDF]
Background and bridge functions for the homonuclear hard diatomic fluid
E. Lomba, M. Lombardero and J.L.F. Abascal
Journal of Chemical Physics 90, 7330-7337 (1989)
[PDF]
[DOI]
New aspects in the simulation and behaviour of polar molecular fluids
E. Lomba, M. Lombardero and J.L.F. Abascal
Molecular Physics 68, 1067-1078 (1989)
[PDF]
The solution of the reference hypernetted chain equation for the dipolar hard diatomic fluid
E. Lomba, M. Lombardero and J.L.F. Abascal
Journal of Chemical Physics 91, 2581-2586 (1989)
[PDF]
[DOI]
Extension of the optimized RHNC equation to multicomponent liquids
E. Enciso, F. Lado, M. Lombardero J.L.F. Abascal and S. Lago
Journal of Chemical Physics 87, 2249-2256 (1987)
[PDF]
[DOI]
Structure and thermodynamics of the dipolar hard sphere fluid from the reference-hypernetted chain equation with minimized free energy
F. Lado, M. Lombardero, E. Enciso, S. Lago, and J. L. F. Abascal
Journal of Chemical Physics 85, 2916-2921 (1986)
[PDF]
[DOI]
A unified treatment of the Equation of State of Hard Linear Bodies
J.L.F. Abascal and S. Lago
Journal of Molecular Liquids 30, 133-137 (1985)
[PDF]
MC test of perturbation theories based on site-site potentials
J.L.F. Abascal, C. Martín, M. Lombardero, J. Vazquez, A. Bañon and J. Santamaria
Journal of Chemical Physics 82, 2445 (1985)
[PDF]
[DOI]
The structure of liquid neon: an anomaly resolved
J.G. Powles and J.L.F. Abascal
Journal of Physics C: Solid State Physics,16, L441-L444 (1983)
[PDF]
[DOI]
Perturbation theory for polyatomic fluids
M. Lombardero, J.L.F. Abascal and S. Lago
Molecular Physics 42, 999-1008 (1981)
[PDF]
[DOI]