Publications related to A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

The Structural Dispersity of Oligoethylene Glycol-Containing Polymer Brushes Determines Their Interfacial Properties

Harm-Anton Klok, Alberto Ongaro, Irene Filipucci

Ought to their bioinert properties and facile synthesis, poly[(oligoethylene glycol)methacrylate]s (POEGMAs) have been raised as attractive alternatives to poly(ethylene glycols) (PEGs) in an array of (bio)material applications, especially when they are ap ...

Amer Chemical Soc2024

espm: A Python library for the simulation of STEM-EDXS datasets

Cécile Hébert, Duncan Thomas Lindsay Alexander, Hui Chen, Guillaume Romain Obozinski, Nathanaël Perraudin

We present two open-source Python packages: "electron spectro-microscopy"(espm) and "electron microscopy tables"(emtables). The espm software enables the simulation of scanning transmission electron microscopy energy-dispersive X-ray spectroscopy datacubes ...

ELSEVIER2023

A mixed precision LOBPCG algorithm

Daniel Kressner, Meiyue Shao, Yuxin Ma

The locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm is a popular approach for computing a few smallest eigenvalues and the corresponding eigenvectors of a large Hermitian positive definite matrix A. In this work, we propose a mix ...

SPRINGER2023

Frequency and time domains interactions in nanophotonics

Andrei Kiselev

In this thesis, we discuss the problems of scattering and optical manipulation related to nanosystems of different complexities. The multipolar decomposition method is used to represent scattering processes in nanosystems as a series of elementary excitati ...

EPFL2023

Evaluation of the role of superoxide radical as chain carrier for the formation of hydroxyl radical during ozonation

Urs von Gunten, Gang Yu, Yan Wang

Superoxide radicals (O-2(center dot-)) have been suggested as an important chain carrier in the radical chain reaction that promotes ozone (O-3) decomposition to hydroxyl radicals ((OH)-O-center dot) during ozonation. However, due to the difficulty in meas ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Architecturally Diverse Polymer Brushes Prepared via Surface-Initiated Atom Transfer Radical Polymerization

Sabrina Sant

Polymer brushes, which are polymers anchored to a solid substrate by one chainend, have the ability to modify the properties of an underlying substrate, offering intriguing features such as enhanced lubrication, reduced friction, colloidal stability, and a ...

EPFL2023

Supramolecular Polymer Brushes Grown by Surface-Initiated Atom Transfer Radical Polymerization from Cucurbit[7]uril-based Non-Covalent Initiators

Harm-Anton Klok, Friederike Katharina Metze, Irene Filipucci

Polymer brushes are densely grafted, chain end-tethered assemblies of polymers that can be produced via surface-initiated polymerization. Typically, this is accomplished using initiators or chain transfer agents that are covalently attached to the substrat ...

Wiley-VCH Verlag GmbH2023

Deuterated TEKPol Biradicals and the Spin-Diffusion Barrier in MAS DNP

David Lyndon Emsley, Federico De Biasi, Yu Rao, Dominik Józef Kubicki, Amrit Venkatesh

The sensitivity of NMR spectroscopy is considerably enhanced by dynamic nuclear polarization (DNP). In DNP polarization is transferred from unpaired electrons of a polarizing agent to nearby proton spins. In solids, this transfer is followed by the transpo ...

Wiley-VCH Verlag GmbH2023

Preserving the positivity of the deformation gradient determinant in intergrid interpolation by combining RBFs and SVD: Application to cardiac electromechanics

Alfio Quarteroni, Francesco Regazzoni

The accurate, robust and efficient transfer of the deformation gradient tensor between meshes of different resolution is crucial in cardiac electromechanics simulations. This paper presents a novel method that combines rescaled localized Radial Basis Funct ...

Elsevier Science Sa2023

Incorporation of Lignin in Bio-Based Resins for Potential Application in Fiber-Polymer Composites

Mário Alexandre De Jesus Garrido, Mateus De Assunção Hofmann

Bio-based resins, obtained from renewable raw materials, are a more sustainable alternative to oil-based resins for fiber-reinforced polymer (FRP) composites. The incorporation of lignin in those resins has the potential to enhance their performance. This ...

MDPI2023