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Large-scale benchmarks of the time-warp/graph-theoretical kinetic Monte Carlo approach for distributed on-lattice simulations of catalytic kinetics

Autor: Giannis D. Savva, Raz L. Benson, Ilektra A. Christidi, Michail Stamatakis

Publikováno v: Physical Chemistry Chemical Physics. 25:5468-5478

Motivated by the need to perform large-scale kinetic Monte Carlo (KMC) simulations, in the context of unravelling complex phenomena such as catalyst reconstruction and pattern formation, we extend the work of Ravipati et al. [S. Ravipati, G. D. Savva

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4de33234b699138e209d5ef6f0f3bb21
https://doi.org/10.1039/d2cp04424b

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Regional distribution of circumferential residual strains in the human aorta according to age and gender

Autor: Sokolis, Dimitrios P., Savva, Giannis D., Papadodima, Stavroula A., Kourkoulis, Stavros K.

Publikováno v: In Journal of the Mechanical Behavior of Biomedical Materials March 2017 67:87-100

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Exact distributed kinetic Monte Carlo simulations for on-lattice chemical kinetics: lessons learnt from medium- and large-scale benchmarks

Autor: Giannis D. Savva, Raz L. Benson, Ilektra-Athanasia Christidi, Michail Stamatakis

Kinetic Monte Carlo (KMC) simulations have been instrumental in multiscale catalysis studies, enabling the elucidation of the complex dynamics of heterogeneous catalysts and the prediction of macroscopic performance metrics, such as activity and sele

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::de7c764ba1e47c8a47d7ddc8d55be1ce
https://zenodo.org/record/8135694

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Comparison of Queueing Data-Structures for Kinetic Monte Carlo Simulations of Heterogeneous Catalysts

Autor: Giannis D. Savva, Michail Stamatakis

Publikováno v: The Journal of Physical Chemistry A. 124:7843-7856

On-lattice kinetic Monte Carlo (KMC) is a computational method used to simulate (among others) physicochemical processes on catalytic surfaces. The KMC algorithm propagates the system through discrete configurations by selecting (with the use of rand

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b9ca5e843f703ba2004c5ff69f99a0c
https://doi.org/10.1021/acs.jpca.0c06871

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eCSE Technical Report for ARCHER2-eCSE01-13 Zacros Software Package Development: Towards Petascale Kinetic Monte Carlo Simulations with the Time-Warp Algorithm

Autor: Savva, Giannis D., Benson, Raz L., Christidi, Ilektra A., Stansby, David, Stamatakis, Michail

Software Zacros employs a graph-theoretical approach to kinetic Monte Carlo (KMC) simulation of catalytic systems, coupled with the Time-Warp algorithm for parallel discrete event simulation. In this combined approach, the lattice, representing the c

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::17a55c95e8bac9e7457b1f001e5c8291

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Safety profile of chloroquine and hydroxychloroquine: a disproportionality analysis of the FDA Adverse Event Reporting System database

Autor: Papazisis, G, Siafis, S, Cepatyte, D, Giannis, D, Stamoula, E, Tzachanis, D, Egberts, T, Afd Pharmacoepi & Clinical Pharmacology, Pharmacoepidemiology and Clinical Pharmacology

Publikováno v: European Review for Medical and Pharmacological Sciences, 25(19), 6003. Verduci Editore

OBJECTIVE: The present study aims to identify potential safety signals of chloroquine (CQ) and hydroxychloroquine (HCQ), over the period preceding their repurpose as COVID-19 treatment options, through the analysis of safety data retrieved from the F

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=narcis______::702c8f3441d75e0f87366762a053318c
https://dspace.library.uu.nl/handle/1874/415864

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