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1579 Publications visible to you, out of a total of 1579
Characterizing the optimal solutions to the isotonic regression problem for identifiable functionals

Abstract

Not specified

Authors: Alexander I. Jordan, Anja Mühlemann, Johanna F. Ziegel

Date Published: 2022

Publication Type: Journal

Machine learning methods for postprocessing ensemble forecasts of wind gusts: A systematic comparison

Abstract

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Authors: Benedikt Schulz, Sebastian Lerch

Date Published: 2022

Publication Type: Journal

SPART: A versatile and standardized data exchange format for species partition information

Abstract

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Authors: Aurélien Miralles, Jacques Ducasse, Sophie Brouillet, Tomas Flouri, Tomochika Fujisawa, Paschalia Kapli, L. Lacey Knowles, Sangeeta Kumari, Alexandros Stamatakis, Jeet Sukumaran, Sarah Lutteropp, Miguel Vences, Nicolas Puillandre

Date Published: 2022

Publication Type: Journal

Molecular Dynamics Simulation of a Mammalian Cytochrome P450 Protein and its Interaction with Substrates and Redox-Partners

Abstract

Not specified

Author: Jonathan Teuffel

Date Published: 2022

Publication Type: Master's Thesis

Slow White Dwarf Mergers as a New Galactic Source of Trans-Iron Elements

Abstract

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Authors: Umberto Battino, Claudia Lederer-Woods, Claudia Travaglio, Friedrich Konrad Röpke, Brad Gibson

Date Published: 2022

Publication Type: Journal

New mechanism for autoxidation of polyolefins: kinetic Monte Carlo modelling of the role of short-chain branches, molecular oxygen and unsaturated moieties

Abstract (Expand)

In this work, a bivariate kinetic Monte Carlo (kMC) model is constructed to study autoxidation, which is the degradation of polymers in the presence of oxygen. The use of computational methods for the … determination of rate coefficients as input for the model is illustrated. Focus is on the presence of short-chain branches (SCB) and unsaturated moieties and their role in the fate of alkyl, alkoxyl and alkylperoxyl radicals in the autoxidation mechanism. The autoxidation kinetics are studied for three model polymers, namely poly(ethylene) (reference case), poly(butadiene) (presence of allylic hydrogens), and poly(isobutylene) (presence of quaternary carbon atoms). Using the kMC model, reaction path analysis shows that the autoxidation mechanism for each of the polymer types follows a chain reaction mechanism, but that the presence of branches/unsaturated moieties influences the dominant reaction pathway in the autoxidation mechanism, and thus also the autoxidation rate. It is shown that the influence of varying oxygen concentration and initiation rate coefficient (e.g. to simulate variable ultraviolet (UV) light intensity) on the dominant pathway is small as their role is mainly situated in the first steps of the chain mechanism.

Authors: Lies De Keer, Paul Van Steenberge, Marie-Françoise Reyniers, Ganna Gryn'ova, Heather M. Aitken, Michelle L. Coote

Date Published: 2022

Publication Type: Journal

Learning Features via Transformer Networks for Cardiomyocyte Profiling

Abstract

Not specified

Authors: Jan Plier, Matthias Zisler, Jennifer Furkel, Maximilian Knoll, Alexander Marx, Alena Fischer, Kai Polsterer, Mathias H. Konstandin, Stefania Petra

Date Published: 2022

Publication Type: InProceedings

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