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

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Hydrogen-Bonded Small Molecules and Polymers in Organic Electronics

Bilal Özen

Organic semiconductors are important components for applications in different fields of technology, as their advantages include the possibility of low-temperature processing as well as low-cost, large-area manufacturing based on solution-based processes, c ...

EPFL2020

Stochastic Gradient Descent for Spectral Embedding with Implicit Orthogonality Constraint

Pascal Frossard, Mireille El Gheche, Giovanni Chierchia

In this paper, we propose a scalable algorithm for spectral embedding. The latter is a standard tool for graph clustering. However, its computational bottleneck is the eigendecomposition of the graph Laplacian matrix, which prevents its application to larg ...

IEEE2019

Tensor Robust Pca On Graphs

Pierre Vandergheynst, Nauman Shahid, Francesco Grassi

We propose a graph signal processing framework to overcome the computational burden of Tensor Robust PCA (TRPCA). Our framework also serves as a convex alternative to graph regularized tensor factorization methods. Our method is based on projecting a tenso ...

IEEE2019

Controlling topology, dynamics and function of polymer brushes via post-polymerization modification

Piotr Mocny

Polymer brushes are a class of thin coatings, where each of chains is tethered to the underlying substrate via one chain end. Densely grafted polymer brushes feature a stretched chain conformation, which in a unique way enhances their lubrication and non-b ...

EPFL2019

Accurate molecular polarizabilities with coupled cluster theory and machine learning

Michele Ceriotti, David Mark Wilkins, Andrea Grisafi, Yang Yang

The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital ...

2019

Fast and Sensitive Detection of Paramagnetic Species Using Coupled Charge and Spin Dynamics in Strongly Fluorescent Nanodiamonds

Claudia Esther Avalos

Sensing of a few unpaired electron spins, such as in metal ions and radicals, is a useful but difficult task in nanoscale physics, biology, and chemistry. Single negatively charged nitrogen-vacancy (NV-) centers in diamond offer high sensitivity and spatia ...

2019

Synthesis of Loop Poly(Methyl Methacrylate) Brushes via Chain-End Postpolymerization Modification

Harm-Anton Klok, Piotr Mocny

Polymer brushes are typically densely grafted assemblies of polymer chains that are tethered via one end group to a solid substrate. Anchoring linear polymer chains via both end groups to a surface results in loop-type polymer brushes. Although loop polyme ...

American Chemical Society2019

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Fast and Sensitive Detection of Paramagnetic Species Using Coupled Charge and Spin Dynamics in Strongly Fluorescent Nanodiamonds

Claudia Esther Avalos

2019

Synthesis of Loop Poly(Methyl Methacrylate) Brushes via Chain-End Postpolymerization Modification

Harm-Anton Klok, Piotr Mocny

American Chemical Society2019