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

High-throughput parallel testing of ten photoelectrochemical cells for water splitting: case study on the effects of temperature in hematite photoanodes

Sophia Haussener, Isaac Thomas Holmes-Gentle, Roberto Valenza, Franky Esteban Bedoya Lora

High-throughput testing of photoelectrochemical cells and materials under well-defined operating conditions can accelerate the discovery of new semiconducting materials, the characterization of the phenomena occurring at the semiconductor-electrolyte inter ...

Royal Soc Chemistry2024

Soft Mechanochemistry of Disulfide-Crosslinked Polymer Networks

Zhao Meng

Mechanochemistry harnesses mechanical force to facilitate chemical reactions. Traditionally, the field of polymer mechanochemistry has used methods to activate chemical bonds, which use forces that are larger than those that are required to break a covalen ...

EPFL2024

Machine learning-aided generative molecular design

Philippe Schwaller, Jeff Guo

Machine learning has provided a means to accelerate early-stage drug discovery by combining molecule generation and filtering steps in a single architecture that leverages the experience and design preferences of medicinal chemists. However, designing mach ...

Nature Portfolio2024

Stability and degradation of (oxy)nitride photocatalysts for solar water splitting

Sophia Haussener, Franky Esteban Bedoya Lora

Advancing towards alternative technologies for the sustainable production of hydrogen is a necessity for the successful integration of this potentially green fuel in the future. Photocatalytic and photoelectrochemical water splitting are promising concepts ...

2024

Ion Adsorption Enhances Apparent Nonelectrostatic Attraction between Monomers in Polyelectrolyte Brushes

Harm-Anton Klok, Xingyu Xu, Jing Yu

Polyelectrolyte brushes are responsive to salt in the environment, and this has found broad applications in antifouling, biolubrication, and drug delivery. Salt primarily influences the conformation of the polyelectrolytes through ion adsorption. While ion ...

American Chemical Society2024

Exciton migration in two-dimensional materials

Excitons play an essential role in the optical response of two-dimensional materials. These are bound states showing up in the band gaps of many-body systems and are conceived as quasiparticles formed by an electron and a hole. By performing real-time simu ...

Nature Portfolio2024

Assessing the Charge Carrier Dynamics at Hybrid Interfaces of Organic Photoanodes for Solar Fuels

Kevin Sivula, Yongpeng Liu, Han-Hee Cho, Alexander Wieczorek

Organic semiconductors (OSCs) have emerged as promising active layers for photoanodes to drive photoelectrochemical (PEC) oxidation reactions. Interfacing an OSC with an inorganic electron transport layer (ETL) is key to enabling both high performance and ...

Amer Chemical Soc2024

Solvation Free Energies from Machine Learning Molecular Dynamics

Nicola Marzari, Nicéphore Arthur François Bonnet

The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...

Amer Chemical Soc2024

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

Revealing the Formation Dynamics of Janus Polymer Particles: Insights from Experiments and Molecular Dynamics

Philip Robin Loche

Seeded emulsion polymerization is one of the best-known methods for preparing polymer particles with a controlled size, composition, and shape. It first requires the preparation of seed particles, which are then swollen with additional monomer (the same as ...

Amer Chemical Soc2023

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

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

Bottlebrush Dielectric Elastomers with Improved Properties for Actuation

Yeerlan Adeli

Dielectric elastomer actuators (DEA) are elastic capacitors composed of a pair of compliant electrodes and a soft dielectric elastomer film sandwiched in between. This kind of stretchable capacitors can be actuated when charged, can generate electricity fr ...

EPFL2023

Single emulsion drops for photocatalytic water splitting as a membrane-free approach to product separation

Sophia Haussener, Esther Amstad, Swarnava Nandy, Sangram Ashok Savant, Gaia De Angelis

The coevolution of hydrogen and oxygen during photocatalytic water splitting presents a challenge for efficient product separation. Here, we demonstrate membrane-free, drop-based photocatalytic water splitting with inherent product separation and competiti ...

2023

Supramolecular Polymer Brushes

Friederike Katharina Metze

Thin polymer coatings present a method to modify the surface properties of underlying substrates. Polymer-coated surfaces have been used as anticorrosive materials, surfaces with special wetting properties, antifriction materials, and as materials for biom ...

EPFL2023

Opportunities, Challenges, and Pitfalls in Making, Characterizing, and Understanding Polymer Brushes

Harm-Anton Klok

Polymer brushes have been theoretically described, their behavior under diverse conditions has been modeled, and their preparation via surface-initiated polymerizations (SIPs) has been progressively refined. However, despite three decades of research endea ...

American Chemical Society2023

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Francesco Aquilante

The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments sp ...

Washington2023

Influence of structural dynamics on cell uptake investigated with single-chain polymeric nanoparticles

Francesco Stellacci, Arthur Eliot Bouchez, Lixia Wei, Suiyang Liao

Most nanoparticles' parameters affect their interactions with cells. To date, all the parameters studied are basically static (e.g., size, shape, ligands, and charge). This is unfortunate, because proteins have struc-tural dynamics that most nanoparticles ...

CELL PRESS2023

Photoelectrochemical Cell Engineering for Solar Energy Conversion

Dan Zhang

Solar energy is the most abundant energy source, harnessing solar energy holds the solution to the challenge of increasing global energy demand and reducing our dependence on fossil fuels. Photovoltaics which directly convert solar energy into electricity ...

EPFL2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023