Home

Publication

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

About
Privacy
Disclaimer

Graph Chatbot

Related publications (42)

Page 2 of 3

A mixed precision LOBPCG algorithm

Daniel Kressner, Meiyue Shao

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

A hierarchical preconditioner for wave problems in quasilinear complexity

Jan Sickmann Hesthaven, Boris Bonev

The paper introduces a novel, hierarchical preconditioner based on nested dissection and hierarchical matrix compression. The preconditioner is intended for continuous and discontinuous Galerkin formulations of elliptic problems. We exploit the property th ...

2022

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

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

Direct, Mediated, and Delayed Intramolecular Singlet Fission Mechanism in Donor-Acceptor Copolymers

Anne-Clémence Corminboeuf, Maria Fumanal Quintana

Donor-acceptor (D-A) extended copolymers have shown great potential to be exploited for intramolecular singlet fission (iSF) because of their modular tunability and intrinsic ability to incorporate low-lying charge-transfer (CT) and a triplet-pair (1TT) st ...

2020

Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows

Giovanni Pizzi, Antimo Marrazzo, Junfeng Qiao

The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations ...

NATURE PORTFOLIO2023

Complex polymer topologies and polymer-nanoparticle hybrid films prepared via surface-initiated controlled radical polymerization

Harm-Anton Klok, Piotr Mocny

Advances in controlled radical polymerization over the past two decades have transformed the ability to produce molecularly well-defined, chain-end tethered polymer brush films. The assets of controlled radical polymerization reactions have impacted the sy ...

PERGAMON-ELSEVIER SCIENCE LTD2020

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

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

Sabrina Sant-Greber

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

Ion Selective and Water Resistant Cellulose Nanofiber/MXene Membrane Enabled Cycling Zn Anode at High Currents

Kangning Zhao

Aqueous rechargeable zinc ion batteries (ZIBs) are regarded as a promising candidates for next-generation energy storage devices but strongly hindered by the limited utilization of the zinc metal anode (below 5%) due to the active water/anion corrosion. He ...

WILEY-V C H VERLAG GMBH2023

An experimental and theoretical investigation of the N(D-2) + C6H6 (benzene) reaction with implications for the photochemical models of Titan

Adriana Caracciolo

We report on a combined experimental and theoretical investigation of the N(D-2) + C6H6 (benzene) reaction, which is of relevance in the aromatic chemistry of the atmosphere of Titan. Experimentally, the reaction was studied (i) under single-collision cond ...

ROYAL SOC CHEMISTRY2023

Stochastic Gradient Descent for Spectral Embedding with Implicit Orthogonality Constraint

Pascal Frossard, Mireille El Gheche

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

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

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

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

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

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

Stability and Reactivity of a Polyoxymethylene Dimethyl Ether over Typical Catalysts for Diesel Emission Control (vol 15, pg 848, 2022)

Oliver Kröcher, Davide Ferri

SPRINGER/PLENUM PUBLISHERS2023

Accurate molecular polarizabilities with coupled cluster theory and machine learning

Michele Ceriotti, David Mark Wilkins, Andrea Grisafi

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

Mitigating Ion Migration with an Ultrathin Self-Assembled Ionic Insulating Layer Affords Efficient and Stable Wide-Bandgap Inverted Perovskite Solar Cells

Paul Joseph Dyson, Yanyan Fang

Wide-bandgap perovskite solar cells (PSCs) are attracting increasing attention because they play an irreplaceable role in tandem solar cells. Nevertheless, wide-bandgap PSCs suffer large open-circuit voltage (V-OC) loss and instability due to photoinduced ...

WILEY-V C H VERLAG GMBH2023

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