Search Results - "McBride, Carl"

Anomalies in water as obtained from computer simulations of the TIP4P/2005 model: density maxima, and density, isothermal compressibility and heat capacity minima by Pi, Helena L., Aragones, Juan L., Vega, Carlos, Noya, Eva G., Abascal, Jose L.F., Gonzalez, Miguel A., McBride, Carl

“…The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper…”
Get full text

The range of meta stability of ice-water melting for two simple models of water by McBride, Carl, Vega, Carlos, Sanz, Eduardo, MacDowell, Luis G., Abascal, Jose L. F.

“…A number of crystal structures of water have been 'superheated' in Monte Carlo simulations. Two well-known models for water were considered; namely the TIP4P…”
Get full text

Molecular Dynamics Simulations of the Protonated G4 PAMAM Dendrimer in an Ionic Liquid System by Freire, Juan J, Ahmadi, Amirhossein, McBride, Carl

“…Molecular dynamics simulations have been carried out for the ionic liquid system constituted by totally protonated PAMAM-EDA cations and Tf2N– anions. The…”
Get full text

Hard biaxial ellipsoids revisited: Numerical results by McBride, Carl, Lomba, Enrique

“…Monte Carlo simulations are undertaken for hard ellipsoids for a number of values of its semi-axes in the range c / a ∈ { 0.1 , 10 } . The isotropic phase…”
Get full text

Binary Interactions between Dendrimer Molecules. A Simulation Study by Rubio, Ana M, McBride, Carl, Freire, Juan J

“…The effective interaction between two dendrimer molecules has been calculated from pairs of conformations, generated by Monte Carlo simulations, for…”
Get full text

A computer program to evaluate the NVM propagator for rigid asymmetric tops for use in path integral simulations of rigid bodies by McBride, Carl, Noya, Eva G., Vega, Carlos

“…Here we provide FORTRAN source code to facilitate the calculation of the “Noya–Vega–McBride” (NVM) rotational propagator for asymmetric tops [E.G. Noya, C…”
Get full text

Molecular dynamics simulations of liquid crystal phases using atomistic potentials by CARL MCBRIDE MARK R. WILSON JUDITH A. K. HOWARD

“…Molecular dynamics simulations have been carried out for the liquid crystal molecule 4,4′-din-pentyl-bibicyclo[2.2.2]octane (5,5-BBCO). A united-atom model was…”
Get full text

Calculation of Conformational Properties and Rouse Relaxation Times of PAMAM-EDA Dendrimers under Different pH Conditions by Freire, Juan J., Rubio, Ana M., McBride, Carl

“…A Monte Carlo study has been performed for protonated and non‐protonated coarse‐grained PAMAM‐EDA of generations (G) ranging from 2 to 6. This study calculates…”
Get full text

Coarse-Grained and Atomistic Simulations for the G = 4 PAMAM-EDA Dendrimer by Freire, Juan J., Rubio, Ana M., McBride, Carl

“…Extensive fully‐atomistic molecular dynamics simulations have been performed for the G = 4 generation of the dendrimer PAMAM‐EDA in water, with fully…”
Get full text

Force Field Parametrization and Molecular Dynamics Simulation of Flexible POSS-Linked (NHC; Phosphine) Ru Catalytic Complexes by Ahmadi, Amirhossein, McBride, Carl, Freire, Juan J, Kajetanowicz, Anna, Czaban, Justyna, Grela, Karol

“…In recent years, N-heterocyclic carbene (NHC) or phospine groups have been put forward as candidate catalysts ligands for olefin metathesis reactions to be…”
Get full text

Cover Picture: Macromol. Theory Simul. 5∕2015 by Freire, Juan J., Rubio, Ana M., McBride, Carl

“…Back Cover: Extended molecular dynamics simulations for G = 4 neutral and protonated PAMAM‐EDA in water and its subsequent coarse‐graining permit an accurate…”
Get full text

Scientists in silico? by McBride, Carl

“…The end (for human scientists) is nigh? The posit of this discourse is that the majority, if not all, scientific research will eventually be undertaken by one,…”
Get full text

Path integral Monte Carlo simulations for rigid rotors and their application to water by Noya, Eva G., Sesé, Luis M., Ramírez, Rafael, McBride, Carl, Conde, Maria M., Vega, Carlos

“…In this work the path integral formulation for rigid rotors, proposed by Müser and Berne [Phys. Rev. Lett. 77, 2638 (1996)], is described in detail. It is…”
Get full text

30 years of feedback by Lipson, Henry, Reid, Alex E, Hasted, John, Loe, Iain R, Duff, Michael, Thurstans, R, Kurti, Nicholas, Love, Gordon, Wyatt, Adrian, Duffin, Janet, Williams, Keith, Goldspink, Wilf, Horton, John, Piggins, David, Griffiths, Yvonne, Keesing, Richard, Matthews, Robert, McBride, Carl, Castell, Stephen, Bowman, Robert, Robbins, Jeffrey, Chodos, Alan, Jeffers, David, Swanson, John, Hoptroff, Richard, Bland, Michael, Weinberg, Stephen, Paix, David, Duggleby, John, Leadstone, Stuart, Fox, Michael, Grove, Stephen, Maxted, Ken, Chapman, John, Gill, Peter, Hare, Helen

Get full text

Isotropic-nematic phase transition: Influence of intramolecular flexibility using a fused hard sphere model by McBride, C, Vega, C, MacDowell, L G

“…The role of flexibility on the liquid crystal isotropic-nematic phase transition has been studied by means of Monte Carlo simulation. We present equations of…”
Get full text

Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies by McBride, Carl, Vega, Carlos, Sanz, Eduardo

“…Computer simulations of liquid phases require an initial configuration from which to begin. The preparation of such an initial configuration or ‘snapshot’…”
Get full text

Calling all cranks by McBride, Carl

Get full text

Molecular dynamics simulations of a flexible liquid crystal by McBRIDE, CARL, WILSON, MARK R.

“…Molecular dynamics simulations have been performed for a liquid crystal composed of a Gay-Berne core site with two alkyl chains of different length (C 7 and C…”
Get full text

wikiFactor: a measure of the importance of a wiki site by McBride, Carl

“…A new metric is introduced, inspired by the Hirsch {\it h-index}, to measure the impact of a wiki site. A table of wikiFactors is presented for a number of…”
Get full text

Molecular dynamics simulations of a flexible liquid crystal by WILSON, CARL MCBRIDE, MARK R.

Get full text