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| | [http://www.qft.iqfr.csic.es/personal/carl/carlmcbride.html My home page is here] |
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| = Dr. Carl McBride Ellis =
| | I also use the ([[SklogWiki:Bots |bot]]) account '[[User:Nice and Tidy |Nice and Tidy]]' to perform numerous trivial changes. |
| {{Author_CarlMcBride|
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| first_name = Carl|
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| middle_initial = |
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| last_name = McBride|
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| image_name = carl_mcbride.jpg|
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| image_caption = |
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| position = Machine learning (private sector) |
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| institution = |
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| homepage_link = [https://carl-mcbride-ellis.github.io/] |
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| groups = |
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| undergrad_institution = [http://www.bath.ac.uk/physics University of Bath]|
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| undergrad_years = 1990-1993|
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| postgrad_institution = [http://www.salford.ac.uk/ University of Salford] |
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| postgrad_years = 1993-1995 |
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| grad_institution = [http://www.dur.ac.uk/chemistry/ University of Durham]|
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| grad_years = 1996-1999|
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| grad_advisor = [http://www.dur.ac.uk/mark.wilson/ Prof. Mark. R. Wilson] and [http://www.dur.ac.uk/chemistry/staff/?id=186 Prof. Judith A. K. Howard, CBE, FRS] |
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| thesis = [http://www.worldcat.org/oclc/53556095 Computer Simulation of Liquid Crystals] |
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| blog_link = None. |
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| email = See my home page. |
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| researcherID = [http://www.researcherid.com/rid/A-7896-2008 A-7896-2008] |
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| grad_students = None. |
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| postdocs = None. |
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| undergrad_students = None. |
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| }}
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| ==Publications list==
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| #[http://dx.doi.org/10.1080/00268979809482282 Carl McBride, Mark R. Wilson and Judith A. K. Howard "Molecular dynamics simulations of liquid crystal phases using atomistic potentials", Molecular Physics '''93''' pp. 955-964 (1998)]
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| #[http://dx.doi.org/10.1080/00268979909482851 Carl McBride and Mark R. Wilson "Molecular dynamics simulations of a flexible liquid crystal", Molecular Physics '''97''' pp. 511 - 522 (1999)]
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| # Mark R. Wilson, Melanie J. Cook and Carl McBride "Atomistic Modelling of Liquid Crystal Phases", NATO Advanced Study Institute: Science Series C: Mathematical and Physical Sciences '''545''' Chapter 10 (1999). ISBN 978-0-7923-6099-5
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| #[http://dx.doi.org/10.1039/b009509p Carlos Menduiña, Carl McBride and Carlos Vega "The second virial coefficient of quadrupolar two center Lennard-Jones models", Physical Chemistry Chemical Physics '''3''' 1289 - 1296 (2001)]
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| #[http://dx.doi.org/10.1103/PhysRevE.64.011703 Carl McBride, Carlos Vega, and Luis G. MacDowell "Isotropic-nematic phase transition: Influence of intramolecular flexibility using a fused hard sphere model", Physical Review E '''64''' 011703 (2001)]
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| #[http://dx.doi.org/10.1063/1.1389095 Carlos Vega, Carl McBride, and Luis G. MacDowell "Liquid crystal phase formation for the linear tangent hard sphere model from Monte Carlo simulations", Journal of Chemical Physics '''115''' pp. 4203-4211 (2001)]
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| #[http://dx.doi.org/10.1063/1.1446842 Carl McBride and Carlos Vega "Fluid solid equilibrium for two dimensional tangent hard disk chains from Wertheim's perturbation theory", Journal of Chemical Physics '''116''' pp. 1757-1759 (2002)]
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| #[http://dx.doi.org/10.1039/b107988n Carlos Vega, Carl McBride and Luis G. MacDowell "The effect of flexibility on the phase diagram of simple molecular models", Physical Chemistry Chemical Physics'''4''' pp. 853 - 862 (2002)]
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| #[http://dx.doi.org/10.1103/PhysRevE.65.052501 Carlos Vega and Carl McBride "Scaling laws for the equation of state of flexible and linear tangent hard sphere chains", Physical Review E '''65''' 052501 (2002)]
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| #[http://dx.doi.org/10.1039/b200781a Carlos Vega, Carl McBride and Carlos Menduiña "The second virial coefficient of the dipolar two center Lennard-Jones model", Physical Chemistry Chemical Physics '''4''' pp. 3000 - 3007 (2002)]
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| #[http://dx.doi.org/10.1063/1.1517604 Carl McBride and Carlos Vega "A Monte Carlo study of the influence of molecular flexibility on the phase diagram of a fused hard sphere model", Journal of Chemical Physics '''117''' pp. 10370-10379 (2002)]
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| #[http://dx.doi.org/10.1002/mats.200390025 Juan J. Freire and Carl McBride "Mesophase Formation in Solutions of Diblock Copolymers Simulated Using the Bond Fluctuation Model", Macromolecular Theory and Simulations '''12''' pp. 237 - 242 (2003)]
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| #[http://dx.doi.org/10.1063/1.1572811 C. Vega, C. McBride, E. de Miguel, F. J. Blas and A. Galindo "The phase diagram of the two center Lennard-Jones model as obtained from computer simulation and Wertheim's thermodynamic perturbation theory", Journal of Chemical Physics '''118''' pp. 10696-10706 (2003)]
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| #[http://dx.doi.org/10.1063/1.1576374 Carlos Vega, José L. F. Abascal, Carl McBride and Fernando Bresme "The fluid–solid equilibrium for a charged hard sphere model revisited", Journal of Chemical Physics '''119''' pp. 964-971 (2003)]
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| #[http://dx.doi.org/10.1080/0026897031000112424 Eduardo Sanz, Carl McBride and Carlos Vega "The properties of fully flexible Lennard-Jones chains in the solid phase: Wertheim theory and simulation", Molecular Physics '''101''' pp. 2241-2255 (2003)]
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| #[http://dx.doi.org/10.1103/PhysRevE.68.052501 José L. F. Abascal, Carlos Vega, Carl McBride and Fernando Bresme "Characterization of the order-disorder transition of a charged hard-sphere model", Physical Review E '''68''' 052501 (2003)]
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| #[http://dx.doi.org/10.1016/j.molliq.2004.02.035 Carlos Vega, Luis G. MacDowell, Carl McBride, Felipe J. Blas, Amparo Galindo and Eduardo Sanz "Molecular modeling of flexible molecules. Vapor–liquid and fluid–solid equilibria" Journal of Molecular Liquids '''113''' pp. 37-51 (2004)]
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| #[http://dx.doi.org/10.1063/1.1814352 Carl McBride, Carlos Vega, Eduardo Sanz, and Jose L. F. Abascal "Formation of high density amorphous ice by decompression of ice VII and ice VIII at 135 K", Journal of Chemical Physics '''121''' pp. 11907-11911 (2004)]
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| #[http://dx.doi.org/10.1080/00268970412331293820 Carl McBride, Carlos Vega, Eduardo Sanz, Luis G. MacDowell and Jose L. F. Abascal "The range of meta stability of ice-water melting for two simple models of water", Molecular Physics '''103''' pp. 1 - 5 (2005)]
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| #[http://dx.doi.org/10.1039/b418934e Carlos Vega, Carl McBride, Eduardo Sanz and Jose L. F. Abascal "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 '''7''' pp. 1450-1456 (2005)]
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| #[http://dx.doi.org/10.1016/j.cpc.2005.02.006 Carl McBride, Carlos Vega, and Eduardo Sanz "Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies", Computer Physics Communications '''170''' pp. 137-143 (2005)]
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| #[http://dx.doi.org/10.1088/0953-8984/17/45/013 Carlos Vega, José L. F. Abascal, Eduardo Sanz, Luis G. MacDowell and C arl McBride "Can simple models describe the phase diagram of water?", Journal of Physics: Condensed Matter '''17''' pp. S3283-S3288 (2005)]
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| # Carl McBride "Computers and Liquid State Statistical Mechanics" Nova Science Publishers Inc., New York: "Computer Physics Research Trends" (2007) ISBN 1-60021-595-5 ([http://arxiv.org/abs/cond-mat/0610771 arXiv.org])
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| #[http://dx.doi.org/10.1016/j.fluid.2007.03.026 Carl McBride and Enrique Lomba "Hard biaxial ellipsoids revisited: Numerical results", Fluid Phase Equilibria '''255''' pp. 37-45 (2007)]
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| #[http://dx.doi.org/10.1063/1.2748043 E. Lomba, N. G. Almarza, C. Martín, and C. McBride "Phase behavior of attractive and repulsive ramp fluids: Integral equation and computer simulation studies", Journal of Chemical Physics '''126''' 244510 (2007)]
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| #[http://arXiv.org/abs/0902.3439 Carl McBride "wikiFactor: a measure of the importance of a wiki site", arXiv:0902.3439 19 Feb (2009)]
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| #[http://dx.doi.org/10.1080/00268970902784926 Helena L. Pi, Juan L. Aragones, Carlos Vega, Eva G. Noya, Jose L. F. Abascal, Miguel A. Gonzalez and Carl McBride "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 '''107''' pp. 365-374 (2009)]
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| #[http://dx.doi.org/10.1063/1.3175694 Carl McBride, Carlos Vega, Eva G. Noya, Rafael Ramirez, Luis M. Sese "Quantum contributions in the ice phases: the path to a new empirical model for water -- TIP4PQ/2005", Journal of Chemical Physics '''131''' 024506 (2009)]
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| #[http://dx.doi.org/10.1063/1.3298879 C. Vega, M. M. Conde, C. McBride, J. L. F. Abascal, E. G. Noya, R. Ramirez, and L. M. Sesé "Heat capacity of water: A signature of nuclear quantum effects", Journal of Chemical Physics '''132''' 046101 (2010)]
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| #[http://dx.doi.org/10.1063/1.3353953 Maria M. Conde, Carlos Vega, Carl McBride, Eva G. Noya, Rafael Ramírez, and Luis M. Sesé "Can gas hydrate structures be described using classical simulations?", Journal of Chemical Physics '''132''' 114503 (2010)]
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| #[http://dx.doi.org/10.1080/00268976.2010.528202 Eva G. Noya, Luis M. Sesé, Rafael Ramírez, Carl McBride, María Martín Conde, and Carlos Vega "Path integral Monte Carlo simulations for rigid rotors and their application to water", Molecular Physics '''109''' pp. 149-168 (2011)]
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| #[http://dx.doi.org/10.1063/1.3544214 Eva G. Noya, Carlos Vega, and Carl McBride "A quantum propagator for path-integral simulations of rigid molecules", Journal of Chemical Physics '''134''' 054117 (2011)]
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| #[http://dx.doi.org/10.1021/jp2062332 Amirhossein Ahmadi, Carl McBride, Juan J. Freire, Anna Kajetanowicz, Justyna Czaban and Karol Grela "Force Field Parametrization and Molecular Dynamics Simulation of Flexible POSS-Linked (NHC; Phosphine) Ru Catalytic Complexes", Journal of Physical Chemistry A '''115''' pp. 12017-12024 (2011)]
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| #[http://dx.doi.org/10.1039/C2CP40962C Carl McBride, Eva G. Noya, Juan L. Aragones, María Martín Conde and Carlos Vega "The phase diagram of water from quantum simulations", Physical Chemistry Chemical Physics '''14''' pp. 10140-10146 (2012)]
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| #[http://dx.doi.org/10.1039/C2CP42393F Carl McBride, Juan L. Aragones, Eva G. Noya, and Carlos Vega "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 '''14''' pp. 15199-15205 (2012)]
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| #[http://dx.doi.org/10.1016/j.cpc.2012.10.025 Carl McBride, Eva G. Noya, and Carlos Vega "A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies", Computer Physics Communications ''' 184''' pp. 885-890 (2013)]
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| #[http://dx.doi.org/10.1021/jp402586s Juan J. Freire, Ahmadi Amirhossein and Carl McBride "Molecular Dynamics Simulations of the Protonated G4 PAMAM Dendrimer in an Ionic Liquid System", Journal of Physical Chemistry B '''117''' pp. 15157-15164 (2013)]
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| #[http://dx.doi.org/10.1021/ma501127f Ana M. Rubio, Carl McBride, and Juan J. Freire "Binary Interactions between Dendrimer Molecules. A Simulation Study", Macromolecules '''47''' pp. 5379-5387 (2014)]
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| #[http://dx.doi.org/10.1039/C4CP02817A Miguel Ángel González, Eduardo Sanz, Carl McBride, José L. F. Abascal, Carlos Vega, and Chantal Valeriani "Nucleation free-energy barriers with Hybrid Monte-Carlo/Umbrella Sampling", Physical Chemistry Chemical Physics '''16''' pp. 24913-24919 (2014)]
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| #[http://dx.doi.org/10.1002/mats.201500028 Juan J. Freire, Ana M. Rubio and Carl McBride "Coarse-Grained and Atomistic Simulations for the G=4 PAMAM-EDA Dendrimer", Macromolecular Theory and Simulations '''24''' pp. 432-441 (2015)]
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| #[http://dx.doi.org/10.1002/mats.201600012 Juan J. Freire, Ana M. Rubio and Carl McBride "Calculation of Conformational Properties and Rouse Relaxation Times of PAMAM-EDA Dendrimers under Different pH Conditions", Macromolecular Theory and Simulations '''25''' pp. 403-412 (2016)]
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| #[https://arxiv.org/abs/1711.00678 Carl McBride "Scientists ''in silico?''", arXiv:1711.00678 2 Nov (2017)]
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