C. Vega

发表

Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins

C. Vega, E. Sanz, J. Abascal, 2008, 0901.1823.

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

C. Vega, M. M. Piñeiro, J. Torré, 2015, The Journal of chemical physics.

Properties of ices at 0 K: a test of water models.

C. Vega, J. Abascal, E. Noya, 2007, The Journal of chemical physics.

Seeding approach to crystal nucleation.

C. Vega, E. Sanz, J. R. Espinosa, 2016, The Journal of chemical physics.

Homogeneous ice nucleation at moderate supercooling from molecular simulation.

C. Vega, E. Sanz, J. Abascal, 2013, Journal of the American Chemical Society.

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

C. Vega, J. Abascal, J. L. Abascal, 2005, The Journal of chemical physics.

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

C. Vega, E. Sanz, J. Abascal, 2005, The Journal of chemical physics.

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

Carlos Vega, C. Vega, J. Abascal, 2011, Physical chemistry chemical physics : PCCP.

Competition between ices Ih and Ic in homogeneous water freezing.

C. Vega, E. Sanz, M. M. Conde, 2015, The Journal of chemical physics.

The stability of a crystal with diamond structure for patchy particles with tetrahedral symmetry.

J. Doye, C. Vega, E. Noya, 2010, The Journal of chemical physics.

The phase diagram of water at negative pressures: virtual ices.

C. Vega, B. Slater, M. M. Conde, 2009, The Journal of chemical physics.

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

C. Vega, E. Noya, M. M. Conde, 2008, The Journal of chemical physics.

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

C. Vega, E. Noya, 2007, The Journal of chemical physics.

Solubility of KF and NaCl in water by molecular simulation.

C. Vega, E. Sanz, C Vega, 2007, The Journal of chemical physics.

The melting temperature of the most common models of water.

C. Vega, E. Sanz, J. Abascal, 2005, The Journal of chemical physics.

Phase diagram of water from computer simulation.

C. Vega, E. Sanz, J. Abascal, 2004, Physical review letters.

The global phase diagram of the Gay–Berne model

Carlos Vega, C. Vega, E. Miguel, 2002 .

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

C. Vega, J. Abascal, R. García Fernández, 2006, The Journal of chemical physics.

Dynamic defrosting on nanostructured superhydrophobic surfaces.

C. Collier, C. Vega, J. Boreyko, 2013, Langmuir : the ACS journal of surfaces and colloids.

A Fast Algorithm to Evaluate the Shortest Distance Between Rods

Carlos Vega, Santiago Lago, C. Vega, 1994, Comput. Chem..

Monte Carlo simulation of rod-like molecules. A test of perturbation theory for the Kihara model

D. Frenkel, C. Vega, 1989 .

Molecular dynamics study of propane using two simple potential models

C. Vega, S. Lago, 1990 .

Thermodynamic Properties of Nonpolar Molecular Fluids of Different Geometries from Perturbation Theory

C. Vega, S. Lago, P. Padilla, 1992 .

Perturbation theory of angular molecules interacting through the Kihara potential

C. Vega, S. Lago, 1991 .

Structural study of the angle-averaged soft Kihara potential for linear molecular models: A test of perturbation theory

C. Vega, S. Lago, 1991 .

Molecular dynamics studies for the new refrigerant R152a with simple model potentials

C. Vega, J. Fischer, Berthold Saager, 1989 .

Melting points of water models: Current situation.

C. Vega, S. Blázquez, 2022, The Journal of chemical physics.

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

C. Vega, M. M. Conde, 2013, The Journal of chemical physics.

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

C. Vega, E. Noya, R. Ramírez, 2009, The Journal of chemical physics.

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

C. Vega, E. Sanz, J. R. Espinosa, 2017, The journal of physical chemistry letters.

The vapour-liquid equilibrium of n-alkanes

C. Vega, S. Lago, S. Calero, 1996 .

UNDERSTANDING THE PHASE DIAGRAMS OF QUADRUPOLAR MOLECULES

C. Vega, S. Lago, P. A. Monson, 1998 .

Absence of criticality in the reference hypernetted chain equation for short ranged potentials

L. F. Rull, C. Vega, S. Lago, 1996 .

Nucleation of pseudo hard-spheres and dumbbells at moderate metastability: appearance of A15 Frank-Kasper phase at intermediate elongations.

C. Vega, E. Noya, Pablo Llombart, 2019, Physical chemistry chemical physics : PCCP.

Equation of state of chain molecules

C. Vega, T. Boublı́k, M. Diaz-Peña, 1990 .

An application of cell theory to molecular models of n-alkane solids

C. Vega, P. A. Monson, A. P. Malanoski, 2000 .

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

C. Vega, J. Abascal, J. L. Abascal, 2011, The Journal of chemical physics.

A New Force Field for OH– for Computing Thermodynamic and Transport Properties of H2 and O2 in Aqueous NaOH and KOH Solutions

C. Vega, T. Vlugt, O. Moultos, 2022, The journal of physical chemistry. B.

Solubility of Methane in Water: Some Useful Results for Hydrate Nucleation

C. Vega, E. Sanz, F. J. Blas, 2022, The journal of physical chemistry. B.

Quadrupolar hard Gaussian-overlap fluid

C. Vega, S. Lago, M. D. Peña, 1990 .

Physics and chemistry of water and ice.

P. Debenedetti, C. Vega, J. Abascal, 2011, Physical chemistry chemical physics : PCCP.

JCP Emerging Investigator Special Collection 2019.

J. Straub, D. Reichman, T. Martínez, 2020, The Journal of chemical physics.

Minimum in the pressure dependence of the interfacial free energy between ice Ih and water.

C. Dellago, C. Vega, J. R. Espinosa, 2022, The Journal of chemical physics.

Heterogeneous versus homogeneous crystal nucleation of hard spheres.

D. Frenkel, C. Vega, E. Sanz, 2019, Soft matter.

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

C. Vega, F. Ortega, R. Rubio, 2011, Langmuir : the ACS journal of surfaces and colloids.

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

C. Vega, D. González-Salgado, Carlos Vega, 2016, The Journal of chemical physics.

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

C. Vega, C Vega, D Gonzalez Salgado, 2010, The Journal of chemical physics.

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.

C. Vega, J. Abascal, I. M. Zerón, 2019, The Journal of chemical physics.

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

C. Vega, L. G. Macdowell, J. L. Aragones, 2011, The journal of physical chemistry. A.

Critical temperature of infinitely long chains from Wertheim's perturbation theory

C. Vega, L. G. Macdowell, 2000 .

Liquid crystal phase formation for the linear tangent hard sphere model from Monte Carlo simulations

C. Vega, C. McBride, L. G. Macdowell, 2001 .

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

C. Vega, J. Abascal, 2007, Physical review letters.

A computer simulation study of racemic mixtures

C. Vega, J. Solana, L. G. Macdowell, 2002 .

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

Carlos Vega, C. Vega, J. Abascal, 2010, The Journal of chemical physics.

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

C. Vega, J. Abascal, M. M. Conde, 2009, Faraday discussions.

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

C. Vega, E. Sanz, J. Abascal, 2009, Physical chemistry chemical physics : PCCP.

The Water Forcefield: Importance of Dipolar and Quadrupolar Interactions†

C. Vega, J. Abascal, J. L. Abascal, 2007 .

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

C. Vega, J. Abascal, J. L. Abascal, 2007, Physical chemistry chemical physics : PCCP.

THE STRUCTURE AND ADSORPTION OF DIATOMIC FLUIDS IN DISORDERED POROUS MEDIA. A MONTE CARLO SIMULATION STUDY

C. Vega, A. Trokhymchuk, O. Pizio, 1998 .

Adsorption of fluids in disordered porous media from integral equation theory

C. Vega, P. A. Monson, R. Kaminsky, 1993 .

Excess properties of mixtures of n-alkanes from perturbation theory

C. Vega, L. G. Macdowell, Á. López-Rodríguez, 1999 .

The virial coefficients of the pearl-necklace model

C. Vega, E. Sanz, L. G. Macdowell, 2000 .

Critical properties of mixtures of alkanes from perturbation theory

C. Vega, L. G. Macdowell, Á. López-Rodríguez, 1999 .

The second virial coefficient of hard alkane models

C. Vega, L. G. Macdowell, 1998 .

Vapor-liquid equilibria of linear and branched alkanes from perturbation theory

C. Vega, L. G. Macdowell, 1998 .

Second virial coefficients, critical temperatures, and the molecular shapes of long n‐alkanes

C. Vega, Antonio Rodríguez, 1996 .

Maximum in density of electrolyte solutions: Learning about ion-water interactions and testing the Madrid-2019 force field.

C. Vega, E. Noya, J. Troncoso, 2022, The Journal of chemical physics.

Computer simulation of vapor–liquid equilibria of linear quadrupolar fluids. Departures from the principle of corresponding states

L. F. Rull, C. Vega, S. Lago, 1994 .

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. Abascal, I. Nezbeda, 2006, The Journal of chemical physics.

Determination of potential parameters for alkanes

C. Vega, J. J. Freire, A. Rodriguez, 1999 .

UNDERSTANDING THE CRITICAL PROPERTIES OF CHAIN MOLECULES

C. Vega, L. G. Macdowell, 1996 .

Improved results for the potential parameters of methyl and methylene obtained from second virial coefficients of n-alkanes

C. Vega, S. Lago, J. J. Freire, 1993 .

Potential parameters of methyl and methylene obtained from second virial coefficients of n-alkanes

C. Vega, S. Lago, J. J. Freire, 1991 .

The second virial coefficient of the dipolar two center Lennard-Jones modelElectronic supplementary information (ESI) available: computer programs and ancillary data. See http://www.rsc.org/suppdata/cp/b2/b200781a/

C. Vega, C. McBride, C. Menduiña, 2002 .

The second virial coefficient of quadrupolar two center Lennard-Jones models

C. Vega, C. McBride, C. Menduiña, 2001 .

The A in SAFT: developing the contribution of association to the Helmholtz free energy within a Wertheim TPT1 treatment of generic Mie fluids

A. Galindo, C. Vega, G. Jackson, 2015 .

Water: A Tale of Two Liquids

H. Stanley, C. Vega, C. Chakravarty, 2016, Chemical reviews.

Reaction field simulations of the vapor-liquid equilibria of dipolar fluids : Does the reaction field dielectric constant affect the coexistence properties?

C. Vega, S. Lago, B. Garzón, 1994 .

Monte Carlo simulations of dipolar and quadrupolar linear Kihara fluids. A test of thermodynamic perturbation theory

C. Vega, S. Lago, B. Garzón, 1999 .

Isotropic‐nematic transition of hard polar and nonpolar molecules

C. Vega, S. Lago, 1994 .

Equation of state and critical behavior of polymer models: A quantitative comparison between Wertheim’s thermodynamic perturbation theory and computer simulations

Madrid, H Germany, C. Vega, 2000, cond-mat/0005191.

Linear hard sphere models Virial coefficients and equation of state

C. Vega, S. Lago, B. Garzón, 1994 .

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

C. Vega, M. M. Piñeiro, G. Pérez-Sánchez, 2013, The Journal of chemical physics.

Reminiscences about Tomáš Boublík, Ivo Nezbeda and the Liblice Meetings on the Statistical Mechanics of Liquids

C. Vega, W. Smith, 2015 .

Molecular Physics: An International Journal at the Interface Between Chemistry and Physics

C. Vega, W. Smith, 2015 .

Vapour–liquid equilibrium of fluids composed by oblate molecules

C. Vega, S. Lago, F. Gámez, 2008 .

Virial coefficients and equation of state of hard ellipsoids

C. Vega, 1997 .

Vapour-liquid equilibria of propane and n-alkane conformers

C. Vega, S. Lago, L. G. Macdowell, 1995 .

Virial coefficients and equation of state of hard alkane models

C. Vega, S. Lago, B. Garzón, 1994 .

A perturbation theory of hard quadrupolar fluids

C. Vega, 1992 .

Improved perturbation theory of Kihara fluids

C. Vega, S. Lago, 1991 .

A bridge between Fischer and Boublik thermodynamic perturbation theories: calculating thermodynamic properties of pure substances

C. Vega, S. Lago, P. Padilla, 1991 .

Adsorption of Dimerizing and Dimer Fluids in Disordered Porous Media

C. Vega, A. Trokhymchuk, O. Pizio, 1998 .

Adsorption isotherm for flexible molecules in random porous media. Can we regard the system as a binary mixture

C. Vega, P. Padilla, 1997 .

Structure and phase diagram of mixtures of hard spheres in the limit of infinite size ratio

C. Vega, 1998 .

Water: one molecule, two surfaces, one mistake

C. Vega, 2015, 1505.08021.

Freezing point depression of salt aqueous solutions using the Madrid-2019 model.

C. Vega, E. Noya, C. P. Lamas, 2022, The Journal of chemical physics.

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.

C. Vega, J. Abascal, M. M. Conde, 2022, The Journal of chemical physics.

Scaled charges at work: Salting out and interfacial tension of methane with electrolyte solutions from computer simulations

C. Vega, J. Abascal, M. M. Conde, 2020, Fluid Phase Equilibria.

Estimating the solubility of 1:1 electrolyte aqueous solutions: the chemical potential difference rule

C. Vega, J. Abascal, M. Portillo, 2017 .

Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies

Carlos Vega, Eduardo Sanz, Carl McBride, 2005, Comput. Phys. Commun..

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, E. Sanz, J. Abascal, 2005, Physical chemistry chemical physics : PCCP.

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

C. Vega, M. M. Conde, Carlos Vega, 2010, The Journal of chemical physics.

Plastic crystal phases of simple water models.

C. Vega, J. L. Aragones, C Vega, 2009, The Journal of chemical physics.

Combinatorial entropy and phase diagram of partially ordered ice phases.

C. Vega, E. Sanz, J. Abascal, 2004, The Journal of chemical physics.

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

C. Vega, J. R. Espinosa, V. Bianco, 2020, The Journal of chemical physics.

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

C. Vega, E. Miguel, C Vega, 2007, The Journal of chemical physics.

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

C. Vega, E. Sanz, J. R. Espinosa, 2018, Journal of physics. Condensed matter : an Institute of Physics journal.

Seeding approach to nucleation in the NVT ensemble: The case of bubble cavitation in overstretched Lennard Jones fluids.

C. Vega, E. Sanz, C. Valeriani, 2020, Physical review. E.

The Young-Laplace equation for a solid-liquid interface.

C. Vega, E. Sanz, E. Noya, 2020, The Journal of chemical physics.

Ice growth rate: Temperature dependence and effect of heat dissipation.

C. Vega, E. Sanz, J. R. Espinosa, 2019, The Journal of chemical physics.

The fluid–solid equilibrium for a charged hard sphere model revisited

C. Vega, J. Abascal, C. McBride, 2003 .

Order-disorder transition in the solid phase of a charged hard sphere model.

C. Vega, J. Abascal, F. Bresme, 2000, Physical review letters.

The water cavitation line as predicted by the TIP4P/2005 model.

C. Vega, E. Sanz, C. P. Lamas, 2023, The Journal of chemical physics.

Molecular modeling of flexible molecules. Vapor-liquid and fluid-solid equilibria

A. Galindo, C. Vega, E. Sanz, 2004 .

Interfacial Free Energy and Tolman Length of Curved Liquid–Solid Interfaces from Equilibrium Studies

C. Vega, E. Sanz, J. R. Espinosa, 2020, The Journal of Physical Chemistry C.

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

C. Vega, E. Sanz, J. R. Espinosa, 2019, The Journal of chemical physics.

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

C. Vega, E. Sanz, J. R. Espinosa, 2016, Physical review letters.

Homogeneous ice nucleation evaluated for several water models.

C. Vega, E. Sanz, J. R. Espinosa, 2014, The Journal of chemical physics.

Equivalence between condensation and boiling in a Lennard-Jones fluid.

C. Vega, E. Sanz, I. Sanchez-Burgos, 2020, Physical review. E.

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

A. Galindo, C. Vega, E. Sanz, 2004, The Journal of chemical physics.

The effect of flexibility on the phase diagram of simple molecular models

C. Vega, C. McBride, L. G. Macdowell, 2002 .

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

C. Vega, J. L. Aragones, C Vega, 2016, The Journal of chemical physics.

Solubility of NaCl in water by molecular simulation revisited.

C. Vega, E. Sanz, J. L. Aragones, 2012, The Journal of chemical physics.

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

C. Vega, M. M. Conde, A. Patrykiejew, 2008, The Journal of chemical physics.

Homogeneous Ice Nucleation Rate in Water Droplets

C. Vega, E. Sanz, J. R. Espinosa, 2018, The Journal of Physical Chemistry C.

Ice–Water Interfacial Free Energy for the TIP4P, TIP4P/2005, TIP4P/Ice, and mW Models As Obtained from the Mold Integration Technique

C. Vega, E. Sanz, J. R. Espinosa, 2016 .

Absence of superheating for ice Ih with a free surface: a new method of determining the melting point of different water models

C. Vega, A. Patrykiejew, M. Martín-Conde, 2006, 1304.5078.

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

C. Vega, J. L. Aragones, P. Gallo, 2014, The journal of physical chemistry. B.

Phase diagram of water under an applied electric field.

C. Vega, L. G. Macdowell, J. L. Aragones, 2011, Physical review letters.

On the time required to freeze water.

C. Vega, E. Sanz, J. R. Espinosa, 2016, The Journal of chemical physics.

Scaled charges for ions: An improvement but not the final word for modeling electrolytes in water.

C. Vega, M. M. Conde, S. Blázquez, 2023, The Journal of chemical physics.

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.

C. Vega, E. Noya, C. McBride, 2012, Physical chemistry chemical physics : PCCP.

Plastic crystal phases of hard dumbbells and hard spherocylinders

C. Vega, P. A. Monson, 1997 .

Bonded hard-sphere theory and computer simulation of the equation of state of linear fused-hard-sphere fluids

C. Vega, J. Solana, L. G. Macdowell, 2003 .

Evaluating virial coefficients for multicomponent mixtures: hard sphere mixtures and flexible chains

C. Vega, Carlos Vega, 2000 .

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

Carlos Vega, C. Vega, E. Noya, 2008, The Journal of chemical physics.

Homogeneous nucleation rate of methane hydrate formation under experimental conditions from seeding simulations.

C. Vega, E. Sanz, E. Noya, 2023, The Journal of chemical physics.

Homogeneous nucleation of NaCl in supersaturated solutions.

C. Vega, E. Sanz, J. Ramírez, 2021, Physical Chemistry, Chemical Physics - PCCP.

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

David Quigley, Nils E. R. Zimmermann, Eduardo Sanz, 2018, The Journal of chemical physics.

Heat capacity of water: A signature of nuclear quantum effects.

C. Vega, J. Abascal, E. Noya, 2010, The Journal of chemical physics.

A Monte Carlo study of the influence of molecular flexibility on the phase diagram of a fused hard sphere model

C. Vega, C. McBride, 2002 .

Isotropic-nematic phase transition: Influence of intramolecular flexibility using a fused hard sphere model.

C. Vega, C. McBride, L. G. Macdowell, 2001, Physical review. E, Statistical, nonlinear, and soft matter physics.

Fcc vs. hcp competition in colloidal hard-sphere nucleation: on their relative stability, interfacial free energy and nucleation rate.

C. Vega, E. Sanz, J. R. Espinosa, 2021, Physical chemistry chemical physics : PCCP.

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

C. Vega, E. Sanz, J. R. Espinosa, 2020, Soft matter.

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

P. Debenedetti, C. Vega, E. Sanz, 2016, The Journal of chemical physics.

Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima

C. Vega, J. Abascal, E. Noya, 2009, 0905.4009.

Anomalous Behavior in the Nucleation of Ice at Negative Pressures.

C. Vega, E. Sanz, V. Bianco, 2021, Physical review letters.

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

C. Vega, P. Montero de Hijes, 2022, The Journal of chemical physics.

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

C. Vega, E. Sanz, J. R. Espinosa, 2014, The Journal of chemical physics.

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

A. Galindo, C. Vega, E. Sanz, 2006, The Journal of chemical physics.

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

C. Vega, E. Sanz, J. R. Espinosa, 2015, The Journal of chemical physics.

Solution of the Percus-Yevick equation for linear molecules interacting through either a Kihara or a soft repulsive potential

C. Vega, S. Lago, P. Padilla, 1991 .

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

C. Vega, E. Sanz, J. L. Aragones, 2012, The Journal of chemical physics.

Structure of variable-width square-well fluids from the reference hypernetted chain equation

C. Vega, A. Gil-Villegas, A. Malijevský, 1995 .

Continuous version of a square-well potential of variable range and its application in molecular dynamics simulations

C. Vega, A. L. Benavides, I. M. Zerón, 2018, Molecular Physics.

Solubility of carbon dioxide in water: Some useful results for hydrate nucleation.

C. Vega, E. Sanz, F. J. Blas, 2023, The Journal of chemical physics.

Can gas hydrate structures be described using classical simulations?

C. Vega, E. Noya, C. McBride, 2010, The Journal of chemical physics.

Qubit-photon bound states in topological waveguides with long-range hoppings

C. Vega, D. Porras, A. Gonz'alez-Tudela, 2021, Physical Review A.

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

C. Vega, E. Sanz, J. R. Espinosa, 2013, The Journal of chemical physics.

Path integral Monte Carlo simulations for rigid rotors and their application to water

C. Vega, E. Noya, C. McBride, 2010, 1012.2310.

Can simple models describe the phase diagram of water?

C. Vega, E. Sanz, J. Abascal, 2005 .

"In Silico" Seawater.

C. Vega, J. Abascal, Miguel A González, 2021, Journal of chemical theory and computation.

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

C. Vega, E. Sanz, J. Abascal, 2014, Physical chemistry chemical physics : PCCP.

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.

C. Vega, E. Noya, M. M. Conde, 2009, Physical chemistry chemical physics : PCCP.

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

C. Vega, J. Abascal, C. McBride, 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.

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

J. Doye, C. Vega, E. Noya, 2012, The Journal of chemical physics.

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

D. Frenkel, C. Vega, E. Sanz, 2018, The Journal of chemical physics.

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

C. Vega, J. Abascal, M. Portillo, 2017, The Journal of chemical physics.

A simulation study of homogeneous ice nucleation in supercooled salty water.

C. Vega, E. Sanz, J. R. Espinosa, 2017, The Journal of chemical physics.

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

C. Vega, J. L. Aragones, C. Valeriani, 2012, The Journal of chemical physics.

Phase diagram of model anisotropic particles with octahedral symmetry.

J. Doye, C. Vega, E. Noya, 2007, The Journal of chemical physics.

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

C. Vega, E. Sanz, M. M. Conde, 2022, The Journal of chemical physics.

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

A. Galindo, C. Vega, E. Sanz, 2007, The journal of physical chemistry. B.

On the stability of the plastic crystal phase of hard dumbbell solids

C. Vega, P. A. Monson, E. Paras, 1992 .

Solid–fluid equilibria for hard dumbbells via Monte Carlo simulation

C. Vega, P. A. Monson, E. Paras, 1992 .

Extending Wertheim’s perturbation theory to the solid phase of Lennard-Jones chains: Determination of the global phase diagram

A. Galindo, C. Vega, F. J. Blas, 2002 .

Equation of state of model branched alkanes: Theoretical predictions and configurational bias Monte Carlo simulations

C. Vega, E. Sanz, L. G. Macdowell, 2001 .

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

D. Frenkel, C. Vega, R. Collepardo-Guevara, 2019, The Journal of chemical physics.

Fluid–solid equilibria of flexible and linear rigid tangent chains from Wertheim’s thermodynamic perturbation theory

A. Galindo, C. Vega, E. Sanz, 2003 .

The properties of fully flexible Lennard-Jones chains in the solid phase: Wertheim theory and simulation

C. Vega, E. Sanz, C. McBride, 2003, 0902.4148.

The phase diagram of the two center Lennard-Jones model as obtained from computer simulation and Wertheim's thermodynamic perturbation theory

A. Galindo, C. Vega, C. McBride, 2003 .

Extending Wertheim's perturbation theory to the solid phase: The freezing of the pearl-necklace model

C. Vega, L. G. Macdowell, 2001 .

Solid-fluid equilibrium : new perspectives from molecular theory

C. Vega, P. A. Monson, X. Cottin, 1996 .

RESEARCH ARTICLE VapourÖliquid equilibrium of fluids composed by oblate molecules

C. Vega, S. Lago, P. Merkling, 2008 .

Equation of State, Thermal Expansion Coefficient, and Isothermal Compressibility for Ices Ih, II, III, V, and VI, as Obtained from Computer Simulation†

C. Vega, E. Noya, J. L. Aragones, 2007 .

Critical properties of molecular fluids from the virial series

C. Vega, L. G. Macdowell, E. Miguel, 2003 .

Free energy calculations for molecular solids using GROMACS.

C. Vega, E. Noya, J. L. Aragones, 2013, The Journal of chemical physics.

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

C. Vega, E. Sanz, J. Abascal, 2004, The Journal of chemical physics.

Estimation of bubble cavitation rates in a symmetrical Lennard-Jones mixture by NVT seeding simulations.

C. Vega, E. Sanz, E. Noya, 2023, The Journal of chemical physics.

Ice: A fruitful source of information about liquid water

C. Vega, E. Sanz, J. Abascal, 2007 .

Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property

C. Vega, J. Abascal, T. Vlugt, 2023, Journal of chemical theory and computation.

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

C. Vega, E. Noya, C. McBride, 2009, The Journal of chemical physics.

Nuclear quantum effects in water clusters: the role of the molecular flexibility.

C. Vega, E. Noya, L. Sesé, 2010, The journal of physical chemistry. B.

The phase diagram of water from quantum simulations.

C. Vega, E. Noya, C. McBride, 2012, Physical chemistry chemical physics : PCCP.

Liquid-vapor equilibria of linear Kihara molecules

L. F. Rull, C. Vega, S. Lago, 1992 .

Solid-liquid equilibrium for quadrupolar molecules

C. Vega, P. A. Monson, 1995 .

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

C. Vega, E. Sanz, L. G. Macdowell, 2004, The Journal of chemical physics.

Accurate Simulations of the Vapor−Liquid Equilibrium of Important Organic Solvents and Other Diatomics

C. Vega, S. Lago, S. Calero, 1997 .

Equation of state for hard n‐alkane models: Long chains

C. Vega, L. G. Macdowell, P. Padilla, 1996 .

Packing effects on the conformational equilibrium of alkanes

C. Vega, P. Padilla, 1995 .

Solid–fluid equilibria for quadrupolar hard dumbbells via Monte Carlo simulation

C. Vega, P. A. Monson, 1995 .

Special Issue of Molecular Physics in Honour of Professor Johann Fischer

C. Vega, J. Vrabec, R. Lustig, 2017 .

A generalized van der Waals theory of solid-fluid equilibria for non-spherical molecules

C. Vega, P. A. Monson, E. Paras, 1993 .

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

Carlos Vega, C. Vega, L. G. Macdowell, 2010, The journal of physical chemistry. B.

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

C. Vega, L. G. Macdowell, 2010, The journal of physical chemistry. B.

Properties of ices at 0 K: a test of water models.

C. Vega, E. Noya, J. L. Aragones, 2007, The Journal of chemical physics.

Lattice mold technique for the calculation of crystal nucleation rates.

C. Vega, E. Sanz, J. R. Espinosa, 2016, Faraday discussions.

Homogeneous ice nucleation evaluated for several water models.

C. Vega, E. Sanz, J. R. Espinosa, 2014, The Journal of chemical physics.

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

C. Vega, A. Gil-Villegas, G. Jiménez-Serratos, 2012, The Journal of chemical physics.

The phase diagram of water from quantum simulations.

C. Vega, E. Noya, C. McBride, 2012, Physical chemistry chemical physics : PCCP.

Can gas hydrate structures be described using classical simulations?

C. Vega, E. Noya, C. McBride, 2010, The Journal of chemical physics.

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

C. Vega, J. L. Abascal, 2010, The Journal of chemical physics.

Solid–fluid equilibrium for a molecular model with short ranged directional forces

C. Vega, P. A. Monson, 1998 .

A generalization for mixtures of a fast algorithm to calculate some intermolecular orientational averages

S. Lago, Carlos Vega, C. Vega, 1988, Comput. Chem..

Third virial coefficients and critical properties of quadrupolar two center Lennard-Jones modelsElectronic supplementary information (ESI) available: third virial coefficients for quadrupolar two center Lennard-Jones models. See http://www.rsc.org/suppdata/cp/b3/b302780e/

C. Vega, L. G. Macdowell, E. Miguel, 2003 .

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

C. Vega, J. L. Aragones, P. Gallo, 2014, The journal of physical chemistry. B.

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

Nils E. R. Zimmermann, C. Vega, E. Sanz, 2018, The Journal of chemical physics.

Determining the phase diagram of water from direct coexistence simulations : The phase diagram of the TIP 4 P / 2005 model revisited

C. Vega, M. M. Conde, M. A. González, 2013 .

Monte Carlo study of quadrupolar Kihara fluids

C. Vega, K. Gubbins, 1992 .

Molecular Dynamics Study of Propane Using Two Simple Potential Models.

C. Vega, S. Lago, 1991 .

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

C. Vega, E. Noya, C. McBride, 2011, The Journal of chemical physics.

The melting temperature of the six site potential model of water.

C. Vega, M. Carignano, R. Fernández, 2006, The Journal of chemical physics.

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

C. Vega, C Vega, J L F Abascal, 2005, The Journal of chemical physics.

Seeding approach to bubble nucleation in superheated Lennard-Jones fluids.

C. Vega, E. Sanz, C. Valeriani, 2019, Physical review. E.

Ice Ih vs. ice III along the homogeneous nucleation line.

C. Vega, E. Sanz, J. R. Espinosa, 2019, Physical chemistry chemical physics : PCCP.

Application of cell theory to the thermodynamic properties of hard dumbbell solids

C. Vega, P. A. Monson, E. Paras, 1992 .

Fluid solid equilibrium for two dimensional tangent hard disk chains from Wertheim’s perturbation theory

C. Vega, C. McBride, 2002 .

Study of the solid-liquid-vapour phase equilibria of flexible chain molecules using Wertheim's thermodynamic perturbation theory

A. Galindo, C. Vega, F. J. Blas, 2003 .

On the possible locus of the liquid-liquid critical point in real water from studies of supercooled water using the TIP4P/Ice model.

C. Vega, E. Sanz, J. R. Espinosa, 2023, The Journal of chemical physics.

Growth rate of CO2 and CH4 hydrates by means of molecular dynamics simulations.

C. Vega, E. Sanz, S. Blázquez, 2023, The Journal of chemical physics.