Publikationen, an denen er mitarbeitet Carl McBride (30)

2014

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

    Physical Chemistry Chemical Physics, Vol. 16, Núm. 45, pp. 24913-24919

2013

  1. A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies

    Computer Physics Communications, Vol. 184, Núm. 3, pp. 885-890

  2. Erratum: A quantum propagator for path-integral simulations of rigid molecules (Journal of Chemical Physics (2011) 134 (054117))

    Journal of Chemical Physics

2012

  1. 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

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 43, pp. 15199-15205

  2. The phase diagram of water from quantum simulations

    Physical Chemistry Chemical Physics, Vol. 14, Núm. 29, pp. 10140-10146

2011

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

    Journal of Chemical Physics, Vol. 134, Núm. 5

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

    Molecular Physics, Vol. 109, Núm. 1, pp. 149-168

2010

  1. Can gas hydrate structures be described using classical simulations?

    Journal of Chemical Physics, Vol. 132, Núm. 11

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

    Journal of Chemical Physics

2009

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

    Molecular Physics, Vol. 107, Núm. 4-6, pp. 365-374

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

    Journal of Chemical Physics, Vol. 131, Núm. 2

2005

  1. Can simple models describe the phase diagram of water?

    Journal of Physics Condensed Matter, Vol. 17, Núm. 45

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

    Computer Physics Communications, Vol. 170, Núm. 2, pp. 137-143

  3. 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

    Physical Chemistry Chemical Physics

  4. The range of meta stability of ice-water melting for two simple models of water

    Molecular Physics, Vol. 103, Núm. 1, pp. 1-5

2004

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

    Journal of Chemical Physics, Vol. 121, Núm. 23, pp. 11907-11911

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

    Journal of Molecular Liquids

2003

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

    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, Vol. 68, Núm. 5 1, pp. 525011-525014

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

    Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, Vol. 68, Núm. 5

  3. The fluid-solid equilibrium for a charged hard sphere model revisited

    Journal of Chemical Physics, Vol. 119, Núm. 2, pp. 964-971