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

Related publications (42)

Coordination polymers: from uranium(IV) and thorium(IV) to non-uranyl U(V) and U(VI)

This thesis explores the diverse chemistry of thorium and uranium coordination polymers, focusing on actinides in +4 and +5 oxidation states, and their reactivity with various ligands. While uranium predominantly exists as the uranyl cation [UO2]2+ in the ...

EPFL2025

Simulating Interacting Quantum Systems with Near-Term Quantum Computers

Stefano Barison

In less than a century, electronic computers have become essential to everyday life and have transformed scientific research. Their use in solving scientific problems has integrated theoretical and experimental approaches, often blurring the lines between ...

EPFL2025

Site-Dependent Oxidation States of Single Cobalt Atoms in a Porphyrin-Based Monolayer on Graphene

Francesco Armillotta

We investigate a layer of cobalt tetrapyridyl porphyrins (CoTPyPs) self-assembled on an almost freestanding graphene (GR) sheet supported by Ir(111) with complementary experimental techniques and density functional theory (DFT) ab initio simulations. Besid ...

Amer Chemical Soc2024

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

Harm-Anton Klok

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

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

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

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

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

Atomic-Scale Characterization of 180° Conductive Domain Walls in PbZr0.1Ti0.9O3

Igor Stolichnov, Felix Risch

Conductive domain walls (DWs) in ferroic materials have emerged as promising candidates for applications in nanoelectronics due to their unique properties such as high conductivity and nonvolatility. In this study, we investigate the atomic structure and c ...

2024

Nanolithography of the nanocorral structure of chemisorbed oxygen atoms on the graphitic lattice

Kumar Varoon Agrawal, Shaoxian Li

Controlled atomic patterning is an attractive tool to fine tune properties of graphitic lattice. Several O-functionalized derivatives of graphitic lattice have been widely studied, e.g., graphene oxide, reduced graphene oxide, and functionalized carbon nan ...

Pergamon-Elsevier Science Ltd2024

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

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

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

A Benders decomposition for maximum simulated likelihood estimation of advanced discrete choice models

Michel Bierlaire, Claudia Bongiovanni

In this paper, we formulate a mixed integer linear program (MILP) for the simulated maximum likelihood estimation (MLSE) problem and devise a Benders decomposition approach to speed up the solution process. This framework can be applied to any advanced dis ...

2022

Electrokinetic, electrochemical, and electrostatic surface potentials of the pristine water liquid-vapor interface

Philip Robin Loche

Although conceptually simple, the air-water interface displays rich behavior and is subject to intense experimental and theoretical investigations. Different definitions of the electrostatic surface potential as well as different calculation methods, each ...

AIP Publishing2022

Large Orbital Moment of Two Coupled Spin-Half Co Ions in a Complex on Gold

Stefano Rusponi, Chao Li, Boris Sorokin

The magnetic propertiesof transition-metal ions aregenerallydescribed by the atomic spins of the ions and their exchange coupling.The orbital moment, usually largely quenched due the ligand field,is then seen as a perturbation. In such a scheme, S = 1/2 io ...

AMER CHEMICAL SOC2023

Mechanical Activation of Chemical Bonds at Polymer Interfaces

Julian Nicolas Bleich

Polymer brushes are a specific class of polymer thin films in which each chain is tethered to the underlying substrate via one chain end. In sufficiently densely grafted assemblies, the individual polymer chains are forced into an extended chain conformati ...

EPFL2021

The Three-Phase Contact Potential Difference Modulates the Water Surface Charge

Aleksandra Radenovic, Andrei Kiselev, Vasily Artemov

The surface charge of an open water surface is crucialfor solvationphenomena and interfacial processes in aqueous systems. However, themagnitude of the charge is controversial, and the physical mechanismof charging remains incompletely understood. Here we ...

AMER CHEMICAL SOC2023

Design, synthesis, reactivity, and magnetic properties of uranium based oxide and nitride complexes

Luciano Barluzzi

The activation of small molecules is a paramount challenge in modern chemistry. The use of cheap and abundant molecules such as N2, H2, CO2, or CO as energy supplies or as precursors for fine chemicals production is highly desirable. In particular, the onl ...

EPFL2021

Jahn-Teller effects in initial and final states: high-resolution X-ray absorption, photoelectron and Auger spectroscopy of allene

Majed Chergui, Camila Bacellar Cases Da Silveira, Rebecca Ann Ingle, Luca Longetti, Ludmila Maria Diniz Leroy, Thomas Roland Barillot, Daniel Hollas

Carbon K-edge resonant Auger spectra of gas-phase allene following excitation of the pre-edge 1s -> pi* transitions are presented and analysed with the support of EOM-CCSD/cc-pVTZ calculations. X-Ray absorption (XAS), X-ray photoelectron (XPS), valence ban ...

ROYAL SOC CHEMISTRY2023

Electronic and structural dynamics in DNA single strands

Benjamin Bauer

The absorption, conversion and transport of electronic energy in molecular aggregates is at the heart of many important natural and artificial photochemical systems, including organic solar cell materials, photosynthetic light-harvesting complexes and DNA ...

EPFL2021

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

Adrien Maxime Louis Teurtrie, Cécile Hébert, Duncan Thomas Lindsay Alexander, Nathanaël Perraudin, Hui Chen, Guillaume Romain Obozinski, Hui Chen

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

Predicting molecular dipole moments by combining atomic partial charges and atomic dipoles

Michele Ceriotti, David Mark Wilkins, Max David Veit

The molecular dipole moment (mu) is a central quantity in chemistry. It is essential in predicting infrared and sum-frequency generation spectra as well as induction and long-range electrostatic interactions. Furthermore, it can be extracted directly-via t ...

AMER INST PHYSICS2020