Now showing items 1-9 of 9
Impact of competitive processes on controlled radical polymerization
The kinetics of radical polymerization have been systematically studied for nearly a century and in general are well understood. However, in light of recent developments in controlled radical polymerization many kinetic ...
Mechanism of hydrogen production via water splitting on 3C-SiC's different surfaces: A first-principles study
(Computational Materials Science, 2014-12-31)
The reaction mechanism of producing hydrogen via water splitting on the different surfaces of cubic silicon carbide (3C-SiC), the adsorption energy and the activation energy have been studied here by using density functional ...
Multiple-time-stepping generalized hybrid Monte Carlo methods
(Journal of Computational Physics, 2014-12-31)
Performance of the generalized shadow hybrid Monte Carlo (GSHMC) method , which proved to be superior in sampling efficiency over its predecessors [2-4], molecular dynamics and hybrid Monte Carlo, can be further improved ...
Constant pressure hybrid Monte Carlo simulations in GROMACS
(Journal of Molecular Modeling, 2014-12-31)
Adaptation and implementation of the Generalized Shadow Hybrid Monte Carlo (GSHMC) method for molecular simulation at constant pressure in the NPT ensemble are discussed. The resulting method, termed NPT-GSHMC, combines ...
Optimized schwarz methods and model adaptivity in electrocardiology simulations
(Lecture Notes in Computational Science and Engineering, 2014-12-31)
[No abstract available]
Incorporating landscape heterogeneities in the spread of an epidemics in wildlife
(Complex Systems; Control of Infectious Diseases, Extended Abstracts 2013. Ã lvaro Corral, Anna Deluca, Francesc Font-Clos, Pilar Guerrero, Andrei Korobeinikov, Francesco Massucci eds., Springer,.http://dx.doi.org/10.1007/978-3-319-08138-0_19", 2014-12-31)
One of the main difficulties in the modeling and numerical simulation of the spread of an infectious disease in wildlife resides in properly taking into account the heterogeneities of the landscape. Forests, plains and ...
Computer software for understanding resonances and resonance-related phenomena in chemical reactions
(Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 2014-12-31)
In numerical modelling of chemical reactions one calculates the scattering matrix for the required values of energy and angular momentum. Having done so, one still faces the non-trivial task of extracting detailed information ...
Stability analysis of a renewal equation for cell population dynamics with quiescence
(SIAM Journal on Applied Mathematics, 2014-12-31)
We propose a model to analyze the dynamics of interacting proliferating and quiescent cell populations. The model includes age dependence of cell division, transitions between the two subpopulations, and regulation of the ...
Numerical Regge pole analysis of resonance structures in elastic, inelastic and reactive state-to-state integral cross sections
(Computer Physics Communications, 2014-12-31)
We present a detailed description of a FORTRAN code for evaluation of the resonance contribution a Regge trajectory makes to the integral state-to-state cross section (ICS) within a specified range of energies. The ...