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Lista de obras de Carlos Vega

A force field of Li+, Na+, K+, Mg2+, Ca2+, Cl-, and SO4 2- in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions

scientific article published on 01 October 2019

A general purpose model for the condensed phases of water: TIP4P/2005

artículo científico publicado en 2005

A new intermolecular potential for simulations of methanol: The OPLS/2016 model.

artículo científico publicado en 2016

A potential model for methane in water describing correctly the solubility of the gas and the properties of the methane hydrate

artículo científico publicado en 2006

A potential model for sodium chloride solutions based on the TIP4P/2005 water model

artículo científico publicado en 2017

A potential model for the study of ices and amorphous water: TIP4P/Ice.

artículo científico publicado en 2005

A quantum propagator for path-integral simulations of rigid molecules ⬇️

artículo científico publicado el 7 de febrero de 2011

A study of the influence of isotopic substitution on the melting point and temperature of maximum density of water by means of path integral simulations of rigid models

artículo científico publicado en 2012

Antifreeze proteins and homogeneous nucleation: On the physical determinants impeding ice crystal growth

artículo científico publicado en 2020

Breakdown of the law of rectilinear diameter and related surprises in the liquid-vapor coexistence in systems of patchy particles

artículo científico publicado en 2019

Calculation of the melting point of alkali halides by means of computer simulations

artículo científico publicado en 2012

Calculation of the water-octanol partition coefficient of cholesterol for SPC, TIP3P, and TIP4P water

scientific article published on 01 December 2018

Can gas hydrate structures be described using classical simulations?

scientific article published on 01 March 2010

Characterization of the order-disorder transition of a charged hard-sphere model

scientific article published on 25 November 2003

Combinatorial entropy and phase diagram of partially ordered ice phases

artículo científico publicado en 2004

Competition between ices Ih and Ic in homogeneous water freezing.

artículo científico publicado en 2015

Complete phase behavior of the symmetrical colloidal electrolyte

scientific article published on 01 December 2007

Computer simulation of two new solid phases of water: Ice XIII and ice XIV

artículo científico publicado en 2006

Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: comparison with flexible models.

artículo científico publicado en 2004

Computer simulation study of the structure of LiCl aqueous solutions: test of non-standard mixing rules in the ion interaction

artículo científico publicado en 2014

Computing the free energy of molecular solids by the Einstein molecule approach: Ices XIII and XIV, hard-dumbbells and a patchy model of proteins

artículo científico publicado en 2008

Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route.

artículo científico publicado en 2016

Determination of the melting point of hard spheres from direct coexistence simulation methods

artículo científico publicado en 2008

Determining the phase diagram of water from direct coexistence simulations: the phase diagram of the TIP4P/2005 model revisited

artículo científico publicado en 2013

Determining the three-phase coexistence line in methane hydrates using computer simulations

scientific article published on 01 August 2010

Dielectric constant of ice Ih and ice V: a computer simulation study.

artículo científico publicado en 2010

Dielectric constant of ices and water: a lesson about water interactions.

artículo científico publicado en 2010

Dipole-quadrupole force ratios determine the ability of potential models to describe the phase diagram of water

scientific article published on 05 June 2007

Dynamic defrosting on nanostructured superhydrophobic surfaces

artículo científico publicado en 2013

Evaluation of the pressure tensor and surface tension for molecular fluids with discontinuous potentials using the volume perturbation method

artículo científico publicado en 2012

Fluid-solid equilibrium of carbon dioxide as obtained from computer simulations of several popular potential models: the role of the quadrupole

scientific article published on 01 February 2013

Formation of high density amorphous ice by decompression of ice VII and ice VIII at 135 K

scientific article published on 01 December 2004

Free energy calculations for molecular solids using GROMACS.

artículo científico publicado en 2013

Freezing transition and interaction potential in monolayers of microparticles at fluid interfaces.

artículo científico publicado en 2011

Heat capacity of water: A signature of nuclear quantum effects

artículo científico publicado en 2010

Homogeneous ice nucleation at moderate supercooling from molecular simulation

artículo científico publicado en 2013

Homogeneous ice nucleation evaluated for several water models ⬇️

artículo científico publicado en 2014

Homogeneous ice nucleation rates for mW and TIP4P/ICE models through Lattice Mold calculations

artículo científico publicado en 2022

Ice growth rate: Temperature dependence and effect of heat dissipation

artículo científico publicado en 2019

Interfacial Free Energy as the Key to the Pressure-Induced Deceleration of Ice Nucleation.

artículo científico publicado en 2016

Interfacial free energy of a liquid-solid interface: Its change with curvature

artículo científico publicado en 2019

Investigation of the salting out of methane from aqueous electrolyte solutions using computer simulations

artículo científico publicado en 2007

JCP Emerging Investigator Special Collection 2019

scientific article published on 01 September 2020

Lattice mold technique for the calculation of crystal nucleation rates

artículo científico publicado en 2016

Local order parameters for use in driving homogeneous ice nucleation with all-atom models of water.

artículo científico publicado en 2012

Madrid-2019 force field: An extension to divalent cations Sr2+ and Ba2+

scholarly article

Melting point and phase diagram of methanol as obtained from computer simulations of the OPLS model

artículo científico publicado en 2010

Molecular dynamics simulation of CO2 hydrates: Prediction of three phase coexistence line

artículo científico publicado en 2015

Monte Carlo simulation of flexible trimers: from square well chains to amphiphilic primitive models

artículo científico publicado en 2013

NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates

article

Note: Equation of state and compressibility of supercooled water: simulations and experiment.

artículo científico publicado en 2011

Note: Free energy calculations for atomic solids through the Einstein crystal/molecule methodology using GROMACS and LAMMPS

artículo científico publicado en 2012

Note: a simple correlation to locate the three phase coexistence line in methane-hydrate simulations

artículo científico publicado en 2013

Nuclear Quantum Effects in Water Clusters: The Role of the Molecular Flexibility

artículo científico publicado en 2010

Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling

artículo científico publicado en 2014

On fluid-solid direct coexistence simulations: the pseudo-hard sphere model

artículo científico publicado en 2013

On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures.

artículo científico publicado en 2016

On the thermodynamics of curved interfaces and the nucleation of hard spheres in a finite system

artículo científico publicado en 2022

On the time required to freeze water

artículo científico publicado en 2016

Parasitic crystallization of colloidal electrolytes: growing a metastable crystal from the nucleus of a stable phase

artículo científico publicado en 2020

Phase boundaries, nucleation rates and speed of crystal growth of the water-to-ice transition under an electric field: a simulation study

artículo científico publicado en 2018

Phase diagram of model anisotropic particles with octahedral symmetry

artículo científico publicado en 2007

Phase diagram of water from computer simulation

artículo científico publicado en 2004

Physics and chemistry of water and ice

artículo científico publicado en 2011

Plastic crystal phases of simple water models

artículo científico publicado en 2009

Properties of ices at 0 K: A test of water models

artículo científico publicado en 2007

Quantum contributions in the ice phases: The path to a new empirical model for water—TIP4PQ/2005

artículo científico publicado en 2009

Quantum effects on the maximum in density of water as described by the TIP4PQ/2005 model

scientific article published on 01 September 2009

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

artículo científico publicado en 2005

Relation between the melting temperature and the temperature of maximum density for the most common models of water

scientific article published on 01 October 2005

Revisiting the Frenkel-Ladd method to compute the free energy of solids: the Einstein molecule approach

artículo científico publicado en 2007

Role of Salt, Pressure, and Water Activity on Homogeneous Ice Nucleation.

artículo científico publicado en 2017

Scaling laws for the equation of state of flexible and linear tangent hard sphere chains.

artículo científico publicado en 2002

Seeding approach to crystal nucleation

artículo científico publicado en 2016

Simulating water with rigid non-polarizable models: a general perspective ⬇️

artículo científico publicado el 16 de septiembre de 2011

Solid-solid and solid-fluid equilibria of the most popular models of methanol obtained by computer simulation

artículo científico publicado en 2011

Solubility of KF and NaCl in water by molecular simulation.

artículo científico publicado en 2007

Solubility of NaCl in water by molecular simulation revisited ⬇️

artículo científico publicado el 28 de junio de 2012

Surface tension of the most popular models of water by using the test-area simulation method

artículo científico publicado en 2007

The Young-Laplace equation for a solid-liquid interface

artículo científico publicado en 2020

The crystal-fluid interfacial free energy and nucleation rate of NaCl from different simulation methods

artículo científico publicado en 2015

The melting point of hexagonal ice (Ih) is strongly dependent on the quadrupole of the water models

artículo científico publicado en 2007

The melting point of ice Ih for common water models calculated from direct coexistence of the solid-liquid interface

artículo científico publicado en 2006

The melting temperature of the most common models of water

artículo científico publicado en 2005

The melting temperature of the six site potential model of water

article

The mold integration method for the calculation of the crystal-fluid interfacial free energy from simulations ⬇️

artículo científico publicado en 2014

The phase diagram of water at high pressures as obtained by computer simulations of the TIP4P/2005 model: the appearance of a plastic crystal phase

artículo científico publicado en 2008

The phase diagram of water at negative pressures: virtual ices

artículo científico publicado en 2009

The phase diagram of water from quantum simulations

artículo científico publicado en 2012

The thickness of a liquid layer on the free surface of ice as obtained from computer simulation

scientific article published on 01 July 2008

Tracing the phase diagram of the four-site water potential (TIP4P)

scientific article published on 01 July 2004

Triple points and coexistence properties of the dense phases of water calculated using computer simulation

artículo científico publicado en 2008

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

artículo científico publicado en 2006

Vapour–liquid equilibrium of fluids composed by oblate molecules

Water: A Tale of Two Liquids.

artículo científico publicado en 2016

What ice can teach us about water interactions: a critical comparison of the performance of different water models.

artículo científico publicado en 2009

Widom line and the liquid-liquid critical point for the TIP4P/2005 water model

scientific article published on 01 December 2010

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