186 citations · 393 across the 7 of their papers we have counts for
9 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…
The properties of fully flexible Lennard-Jones chains in the solid phase: Wertheim theory and simulation
Eduardo Sanz, Carl McBride, Carlos Vega
NpT ensemble Monte Carlo simulations were performed for fully flexible Lennard-Jones chains in the solid phase. The bond length between monomers within the chains is fixed to …
The range of meta stability of ice-water melting for two simple models of water
Carl McBride, Carlos Vega, Eduardo Sanz +2
A number of crystal structures of water have been `superheated' in Monte Carlo simulations. Two well known models for water were considered; namely the TIP4P model and the SPC/E mo…
wikiFactor: a measure of the importance of a wiki site
Carl McBride
A new metric is introduced, inspired by the Hirsch {\it h-index}, to measure the impact of a wiki site. A table of wikiFactors is presented for a number of wikis, in particular tho…