186 citations · 519 across the 13 of their papers we have counts for
13 papers
Scientists in silico?
Carl McBride
The end (for human scientists) is nigh? The posit of this discourse is that the majority, if not all, scientific research will eventually be undertaken by one, or a number of, weak…
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
Carl McBride, Juan L. Aragones, Eva G. Noya +1
The melting point of ice Ih, as well as the temperature of maximum density (TMD) in the liquid phase, has been computed using the path integral Monte Carlo method. Two new models a…
The phase diagram of water from quantum simulations
Carl McBride, Eva G. Noya, Juan L. Aragones +2
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the…
Path integral Monte Carlo simulations for rigid rotors and their application to water
Eva G. Noya, Luis M. Sesé, Rafael Ramírez +3
In this work the path integral formulation for rigid rotors, proposed by Müser and Berne [Phys. Rev. Lett. {\bf 77}, 2638 (1996)], is described in detail. It is shown how this form…
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…