458 citations · 1k across the 5 of their papers we have counts for
5 papers
Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies
Carl McBride, Carlos Vega, Eduardo Sanz
Computer simulations of liquid phases require an initial configuration from which to begin. The preparation of such an initial configuration or `snapshot' often involves the meltin…
Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005
Carl McBride, Carlos Vega, Eva G. Noya +2
With a view to a better understanding of the influence of atomic quantum delocalisation effects on the phase behaviour of water, path integral simulations have been undertaken for…
Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima
Helena L. Pi, Juan L. Aragones, Carlos Vega +4
The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish…
Determination of phase diagrams via computer simulation: Methodology and applications to water, electrolytes and proteins
C. Vega, E. Sanz, J. L. F. Abascal +1
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of th…
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 +1
The performance of several popular water models (TIP3P, TIP4P, TIP5P and TIP4P/2005) is analysed. For that purpose the predictions for ten different properties of water are investi…