Dr. Carl McBride

Research Interests

Dr. Carl McBride

My research interests lie in the area of soft condensed matter physics, using the tools of equilibrium
statistical mechanics, in conjunction with either Monte Carlo or molecular dynamics computer simulations.
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Education

 • 1990-1993   BSc. Physics University of Bath
 • 1993-1995   MSc. Computational Physics University of Salford
 • 1996-1999   PhD. "Computer Simulation of Liquid Crystals" University of Durham

Work experience

 • 2000-2002   Postdoc: Marie Curie Individual Fellowship Universidad Complutense de Madrid
 • 2002-2003 Software Engineer GMV Aerospace and Defence S.A.U.
 • 2003-2005 Postdoc: Comunidad de Madrid Universidad Complutense de Madrid
 • 2005-2008 Postdoc: I3P-PC2004L CSIC - IQFR "Rocasolano"
 • 2008-2009 Postdoc: MOSSNOHO Universidad Complutense de Madrid
 • 2010 Postdoc: HICAT Universidad Nacional de Educación a Distancia (UNED)
 • 2010-2011 Postdoc: MODELICO-CM Universidad Complutense de Madrid
 • 2012 Postdoc: FIS2010-16159 Universidad Complutense de Madrid
 • 2013 Postdoc: MODELICO-CM CSIC - IQFR "Rocasolano"
 • 2013- Postdoc: 2013-018-UNED-POST    Universidad Nacional de Educación a Distancia (UNED)

et alia

Publications list

[41] Calculation of Conformational Properties and Rouse Relaxation Times of PAMAM-EDA Dendrimers under Different pH Conditions
        Juan J. Freire, Ana M. Rubio, and Carl McBride
        Macromolecular Theory and Simulations volume 25, pp. 403-412 (2016).

[40] Coarse-Grained and Atomistic Simulations for the G=4 PAMAM-EDA Dendrimer
        Juan J. Freire, Ana M. Rubio, and Carl McBride
        Macromolecular Theory and Simulations volume 24, pp. 432-441 (2015).

[39] Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling
        Miguel Ángel González, Eduardo Sanz, Carl McBride, José L. F. Abascal, Carlos Vega, and Chantal Valeriani
        Physical Chemistry Chemical Physics volume 16, pp. 24913-24919 (2014).

[38] Binary Interactions between Dendrimer Molecules. A Simulation Study
        Ana M. Rubio, Carl McBride and Juan J. Freire
        Macromolecules volume 47, pp. 5379-5387 (2014).

[37] Molecular Dynamics Simulations of the Protonated G4 PAMAM Dendrimer in an Ionic Liquid System
        Juan J. Freire, Amirhossein Ahmadi, and Carl McBride
        Journal of Physical Chemistry B volume 117, pp. 15157-15164 (2013).

[36] A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies
        Carl McBride, Eva G. Noya, and Carlos Vega
        Computer Physics Communications volume 184, pp. 885-890 (2013).

[35] 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, and Carlos Vega
        Physical Chemistry Chemical Physics volume 14, pp. 15199-15205 (2012).

[34] The phase diagram of water from quantum simulations
        Carl McBride, Eva G. Noya, Juan L. Aragones, María Martín Conde, and Carlos Vega
        Physical Chemistry Chemical Physics volume 14, pp. 10140-10146 (2012).

[33] Forcefield parameterization and molecular dynamics simulation of flexible POSS® linked (NHC) (phosphine) Ru catalytic complexes
        Amirhossein Ahmadi, Carl McBride, Juan J. Freire, Anna Kajetanowicz, Justyna Czaban and Karol Grela
        Journal of Physical Chemistry A volume 115, pp. 12017-12024 (2011).

[32] A quantum propagator for path-integral simulations of rigid molecules
        Eva G. Noya, Carlos Vega, and Carl McBride
        Journal of Chemical Physics volume 134, 054117 (2011).

[31] Path integral Monte Carlo simulations for rigid rotors and their application to water
        Eva G. Noya, Luis M. Sesé, Rafael Ramírez, Carl McBride, María Martín Conde, and Carlos Vega
        Molecular Physics volume 109, pp. 149-168 (2011).
        (pre-print freely available on the arXiv e-print service: arXiv:1012.2310v1)

[30] Can gas hydrate structures be described using classical simulations?
        María Martín Conde, Carlos Vega, Carl McBride, Eva G. Noya, José L. F. Abascal, Rafael Ramírez, and Luis M. Sesé
        Journal of Chemical Physics volume 132, 114503 (2010).

[29] Heat capacity of water: A signature of nuclear quantum effects
        Carlos Vega, María Martín Conde, Carl McBride, José L. F. Abascal, Eva G. Noya, Rafael Ramírez, and Luis M. Sesé
        Journal of Chemical Physics volume 132, 046101 (2010).

[28] Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005
        Carl McBride, Carlos Vega, Eva G. Noya, Rafael Ramírez, and Luis M. Sesé
        Journal of Chemical Physics volume 131, 024506 (2009).

[27] 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, Eva G. Noya, José L. F. Abascal, Miguel A. Gonzalez, and Carl McBride
        Molecular Physics volume 107, pp. 365-374 (2009).
        (pre-print freely available on the arXiv e-print service: arXiv:0905.4009v1)

[26] wikiFactor: a measure of the importance of a wiki site
        Carl McBride
        arXiv:0902.3439v2 20 Feb (2009).

[25] Phase behaviour of attractive and repulsive ramp fluids: integral equation and computer simulation studies
        Enrique Lomba, Noé García Almarza, Claudio Martín Álvarez, and Carl McBride
        Journal of Chemical Physics volume 126, 244510 (2007).

[24] Hard biaxial ellipsoids revisited: numerical results
        Carl McBride and Enrique Lomba
        Fluid Phase Equilibria volume 255, pp. 37-45 (2007).
        (pre-print freely available on the arXiv e-print service: arXiv:cond-mat/0611360v1)

[23] Computers and Liquid State Statistical Mechanics
        Carl McBride
        Nova Science Publishers Inc., New York: "Computer Physics Research Trends" (Invited chapter)
        pp. 243-263 (2007) ISBN: 978-1-60021-595-7

        (pre-print freely available on the arXiv e-print service: arXiv:cond-mat/0610771v1)

[22] Can simple models describe the phase diagram of water?
        Carlos Vega, José L. F. Abascal, Eduardo Sanz, Luis G. MacDowell, and Carl McBride.
        Journal of Physics: Condensed Matter volume 17, pp. S3283-S3288 (2005).

[21] 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, and Eduardo Sanz,
        Computer Physics Communications volume 170, pp. 137-143 (2005).
        (pre-print freely available on the arXiv e-print service: arXiv:0907.2803v1)

[20] 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
        Carlos Vega, Carl McBride, Eduardo Sanz, and José L. F. Abascal
        Physical Chemistry Chemical Physics volume 7, pp. 1450-1456 (2005).

[19] The range of meta stability of ice-water melting for two simple models of water
        Carl McBride, Carlos Vega, Eduardo Sanz, Luis G. MacDowell and José L. F. Abascal
        Molecular Physics volume 103, pp. 1-5 (2005).
        (pre-print freely available on the arXiv e-print service: arXiv:0902.3966v1)

[18] Formation of high density amorphous ice by decompression of ice VII and ice VIII at 135 K
        Carl McBride, Carlos Vega, Eduardo Sanz, and José L. F. Abascal
        Journal of Chemical Physics volume 121, pp. 11907-11911 (2004).

[17] Molecular modeling of flexible molecules. Vapour-liquid and fluid-solid equilibria
        Carlos Vega, Luis G. MacDowell, Carl McBride, Felipe J. Blas, Amparo Galindo and Eduardo Sanz,
        Journal of Molecular Liquids volume 113, pp. 37-51 (2004).

[16] Characterization of the order-disorder transition of a charged hard-sphere model
        José L. F. Abascal, Carlos Vega, Carl McBride and Fernando Bresme
        Physical Review E volume 68, 052501 (2003).

[15] The properties of fully flexible Lennard-Jones chains in the solid phase: Wertheim theory and simulation
        Eduardo Sanz, Carl McBride and Carlos Vega
        Molecular Physics volume 101, pp. 2241-2255 (2003).
        (pre-print freely available on the arXiv e-print service: arXiv:0902.4148v1)

[14] The fluid-solid equilibrium for a charged hard sphere model revisited
        Carlos Vega, José L. F. Abascal, Carl McBride and Fernando Bresme
        Journal of Chemical Physics volume 119, pp. 964-971 (2003).

[13] The phase diagram of the two center Lennard-Jones model as obtained from computer simulation and Wertheim's thermodynamic perturbation theory
        Carlos Vega, Carl McBride, Enrique De Miguel, Felipe J. Blas and Amparo Galindo
        Journal of Chemical Physics volume 118, pp. 10696-10706 (2003).

[12] Mesophase formation in solutions of diblock copolymers simulated using the bond fluctuation model
        Juan J. Freire and Carl McBride
        Macromolecular Theory and Simulations volume 4, pp. 237-242 (2003).

[11] A Monte Carlo study of the influence of molecular flexibility on the phase diagram of a fused hard sphere model
        Carl McBride and Carlos Vega
        Journal of Chemical Physics volume 117, pp. 10370-10379 (2002).

[10] The second virial coefficient of the dipolar two center Lennard-Jones model
        Carlos Vega, Carl McBride and Carlos Menduiña
        Physical Chemistry Chemical Physics volume 4, pp. 3000-3007 (2002).

[9] Scaling laws for the equation of state of flexible and linear tangent hard sphere chains
      Carlos Vega and Carl McBride
      Physical Review E volume 65, 052501 (2002).

[8] The effect of flexibility on the phase diagram of simple molecular models.
      Carlos Vega, Carl McBride and Luis G. MacDowell
      Physical Chemistry Chemical Physics volume 4, pp. 853-862 (2002).

[7] Fluid solid equilibrium for two dimensional hard disk chains from Wertheim's perturbation theory
      Carl McBride and Carlos Vega
      Journal of Chemical Physics volume 116, pp. 1757-1759 (2002).

[6] Liquid crystal phase formation for the linear tangent hard sphere model from Monte Carlo simulations
      Carlos Vega, Carl McBride and Luis G. MacDowell
      Journal of Chemical Physics volume 115, pp. 4203-4211 (2001).

[5] Isotropic-nematic phase transition: influence of intramolecular flexibility using a fused hard sphere model
      Carl McBride, Carlos Vega and Luis G. MacDowell
      Physical Review E volume 64, 011703 (2001).

[4] The second virial coefficient of quadrupolar two center Lennard-Jones models
      Carlos Menduiña, Carl McBride and Carlos Vega
      Physical Chemistry Chemical Physics volume 3, pp. 1289-1296 (2001).

[3] Atomistic Modelling of Liquid Crystal Phases (in Advances in the computer simulation of liquid crystals )
      Mark R. Wilson, Melanie J. Cook and Carl McBride
      NATO Advanced Study Institute: Science Series C: Mathematical and Physical Sciences volume 545, Chapter 10 (1999).
      ISBN: 978-0-7923-6099-5

[2] Molecular dynamics simulations of a flexible liquid crystal
      Carl McBride and Mark R. Wilson
      Molecular Physics volume 97, pp. 511-522 (1999).

[1] Molecular dynamics simulations of liquid crystal phases using atomistic potentials
      Carl McBride, Mark R. Wilson and Judith A. K. Howard
      Molecular Physics volume 93, pp. 955-964 (1998).

Address

Dr. Carl McBride
Departamento de Ciencias y Técnicas Fisicoquímicas
Facultad de Ciencias
Universidad Nacional de Educación a Distancia (UNED)
28040 Madrid
Spain

Mail address
Time zone: CET (UTC/GMT+1)

Last modified: 2017-07-17

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