User:Carl McBride: Difference between revisions

From SklogWiki
Jump to navigation Jump to search
m (Added departments to web links.)
m (Small update)
 
(44 intermediate revisions by 2 users not shown)
Line 1: Line 1:
= Dr. Carl McBride Ellis =
{{Author_CarlMcBride|
{{Author_CarlMcBride|


Line 8: Line 10:


image_name =  carl_mcbride.jpg|
image_name =  carl_mcbride.jpg|
image_caption = Me.|
image_caption = |


position = Post-doctoral researcher|
position = Machine learning (private sector) |
institution = [http://www.ucm.es Universidad Complutense de Madrid] |
institution = |
research_group = [http://www.ucm.es/info/molecsim/ Grupo de Termodinámica Estadística de Fluidos Moleculares]|  
research_group = |  


homepage_link = [http://www.ucm.es/info/molecsim/carlmcbride.html Carl McBride] |
homepage_link = [https://carl-mcbride-ellis.github.io/] |




Line 26: Line 28:
grad_institution = [http://www.dur.ac.uk/chemistry/ University of Durham]|
grad_institution = [http://www.dur.ac.uk/chemistry/ University of Durham]|
grad_years = 1996-1999|
grad_years = 1996-1999|
grad_advisor = [http://www.dur.ac.uk/mark.wilson/ Dr. Mark. R. Wilson] and [http://www.dur.ac.uk/chemistry/staff/?id=186 Prof. Judith A. K. Howard, CBE, FRS] |
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] |
thesis = Computer Simulation of Liquid Crystals |
thesis = [http://www.worldcat.org/oclc/53556095 Computer Simulation of Liquid Crystals] |


blog_link = None. |
blog_link = None. |
email = See my home page. |
email = See my home page. |
researcherID = [http://www.researcherid.com/rid/A-7896-2008 A-7896-2008] |
grad_students = None. |
grad_students = None. |
postdocs = None. |
postdocs = None. |
Line 36: Line 39:
}}
}}
==Publications list==
==Publications list==
#[http://dx.doi.org/10.1080/002689798168655 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)]
#[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)]
#[http://dx.doi.org/10.1080/002689799163613 Carl McBride and Mark R. Wilson "Molecular dynamics simulations of a flexible liquid crystal", Molecular Physics '''97''' pp. 511 - 522 (1999)]
#[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)]
# 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 )
# 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
#[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)]
#[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)]
#[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)]
#[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)]
Line 58: Line 61:
#[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)]
#[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)]
#[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)]
#[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)]
# Carl McBride "Computers and Liquid State Statistical Mechanics"  Nova Science Publishers Inc., New York: "Computer Physics Research Trends" (ISBN: 1-60021-595-5) ([http://arxiv.org/abs/cond-mat/0610771 arXiv.org])
# 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])
#[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)]
#[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)]
#[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)]
#[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)]
==Misc.==
#[http://arXiv.org/abs/0902.3439 Carl McBride "wikiFactor: a measure of the importance of a wiki site", arXiv:0902.3439 19 Feb (2009)]
*[[User:Carl McBride/Tools]]
#[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)]
*[[User:Carl McBride/Erdos | My Erdös Number is 5]]
#[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)]
#[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/10.1080/00268976.2010.528202 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/10.1063/1.3544214 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)]
#[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)]
#[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)]
#[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)]
#[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)]
#[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)]
#[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)]
#[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)]
#[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)]
#[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)]
#[https://arxiv.org/abs/1711.00678 Carl McBride "Scientists ''in silico?''", arXiv:1711.00678  2 Nov (2017)]

Latest revision as of 20:15, 26 January 2022

Dr. Carl McBride Ellis[edit]

Current Information - Education

Google me! - Google Scholar - Arxiv papers - Journal papers on Scitation

Current Information

Position: Machine learning (private sector)
Institution:
Research group:
Homepage: [1]
ResearcherID A-7896-2008
Email: See my home page.

Education

Undergraduate
Institution: University of Bath 1990-1993
Post-graduate
Institution: University of Salford 1993-1995
Doctoral thesis
Institution: University of Durham 1996-1999
Thesis supervisors: Prof. Mark. R. Wilson and Prof. Judith A. K. Howard, CBE, FRS
Thesis title: Computer Simulation of Liquid Crystals

Publications list[edit]

  1. 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)
  2. Carl McBride and Mark R. Wilson "Molecular dynamics simulations of a flexible liquid crystal", Molecular Physics 97 pp. 511 - 522 (1999)
  3. 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
  4. 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)
  5. 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)
  6. 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)
  7. 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)
  8. Carlos Vega, Carl McBride and Luis G. MacDowell "The effect of flexibility on the phase diagram of simple molecular models", Physical Chemistry Chemical Physics4 pp. 853 - 862 (2002)
  9. 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)
  10. 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)
  11. 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)
  12. 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)
  13. 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)
  14. 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)
  15. 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)
  16. 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)
  17. 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)
  18. 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)
  19. 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)
  20. 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)
  21. 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)
  22. 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)
  23. Carl McBride "Computers and Liquid State Statistical Mechanics" Nova Science Publishers Inc., New York: "Computer Physics Research Trends" (2007) ISBN 1-60021-595-5 (arXiv.org)
  24. Carl McBride and Enrique Lomba "Hard biaxial ellipsoids revisited: Numerical results", Fluid Phase Equilibria 255 pp. 37-45 (2007)
  25. 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)
  26. Carl McBride "wikiFactor: a measure of the importance of a wiki site", arXiv:0902.3439 19 Feb (2009)
  27. 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)
  28. 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)
  29. 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)
  30. 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)
  31. 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)
  32. 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)
  33. 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)
  34. 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)
  35. 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)
  36. 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)
  37. 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)
  38. Ana M. Rubio, Carl McBride, and Juan J. Freire "Binary Interactions between Dendrimer Molecules. A Simulation Study", Macromolecules 47 pp. 5379-5387 (2014)
  39. 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)
  40. 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)
  41. 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)
  42. Carl McBride "Scientists in silico?", arXiv:1711.00678 2 Nov (2017)
Retrieved from "http://www.sklogwiki.org/SklogWiki/index.php?title=User:Carl_McBride&oldid=20544"