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

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

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

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

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

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

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

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

Michele Ceriotti, David Mark Wilkins, Max David Veit, Yang Yang

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

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

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

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

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

Harm-Anton Klok, Piotr Mocny

PERGAMON-ELSEVIER SCIENCE LTD2020

Mechanical Activation of Chemical Bonds at Polymer Interfaces

Julian Nicolas Bleich

EPFL2021

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

Anne-Clémence Corminboeuf, Maria Fumanal Quintana

2020