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| = Dr. Carl McBride Ellis =
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| {{Author_CarlMcBride| | | {{Author_CarlMcBride| |
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| position = Machine learning (private sector) | | | position = Post-doctoral researcher| |
| institution = | | | institution = [http://www.ucm.es Universidad Complutense de Madrid] | |
| research_group = | | | research_group = [http://www.ucm.es/info/molecsim/ Grupo de Termodinámica Estadística de Fluidos Moleculares]| |
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| homepage_link = [https://carl-mcbride-ellis.github.io/] | | | homepage_link = [http://www.ucm.es/info/molecsim/carlmcbride.html Carl McBride] | |
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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)] | | #[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)] |
| #[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)] | | #[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)] |
| #[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)] | | #[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 iFirst (2011)] |
| #[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)]
| | ==Misc.== |
| #[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)]
| | *[[User:Carl McBride/Tools]] |
| #[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)]
| | *[[User:Carl McBride/Erdos-Bacon | My Erdös-Bacon number is 8]] |
| #[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)]
| | *[[User:Carl McBride/Sandbox1]] |
| #[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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