Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter

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Materials engineering for improved stability of perovskite solar cells

Halide perovskites have gained tremendous attention over the past decade, but the poor stability of perovskite solar cells (PSCs) under operating conditions hampers their practical application. This thesis investigates materials that can be used to enhance ...

EPFL2023

Comparing transferability in neural network approaches and linear models for machine-learning interaction potentials

Kevin Rossi

Atomic simulations using machine learning interatomic potential (MLIP) have gained a lot of popularity owing to their accuracy in comparison to conventional empirical potentials. However, the transferability of MLIP to systems outside the training set pose ...

AMER PHYSICAL SOC2023

Systems and methods for de novo design of protein interactions with learned surface fingerprints

Anthony Marchand, Zander Harteveld, Pablo Gainza Cirauqui, Freyr Sverrisson, Andreas Scheck, Sarah Wehrle, Alexandra Krina Van Hall-Beauvais, Michael Bronstein

The present application relates to a computer-implemented systems and methods for protein interaction design using surface fingerprints. The method comprises predicting at least one target interface site with high binding propensity, wherein, optionally, t ...

2023

Indoor Self-Powered Perovskite Optoelectronics with Ultraflexible Monochromatic Light Source

Felix Thomas Eickemeyer, Tommaso Marcato, Hiroaki Jinno, Lukas Pfeifer

Self-powered skin optoelectronics fabricated on ultrathin polymer films is emerging as one of the most promising components for the next-generation Internet of Things (IoT) technology. However, a longstanding challenge is the device underperformance owing ...

Wiley-V C H Verlag Gmbh2023

X-ray qualification of hydrogenated amorphous silicon sensors on flexible substrate

Mikaël Martino, Sylvain Dunand, Nicolas Würsch, Luca Massimiliano Antognini, Matthew James Large

Hydrogenated amorphous silicon (a-Si:H) is a well known material for its radiation resistance and for the possibility of deposition on flexible substrates like Polyimide (PI), polyethylene terephthalate (PET) or polyethylene naphthalate (PEN). Due to the p ...

IEEE2023

CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

Wanda Andreoni, Fabio Pietrucci, Changru Ma

Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

2023

Donor-Acceptor-Donor "Hot Exciton" Triads for High Reverse Intersystem Crossing in OLEDs

Anne-Clémence Corminboeuf, Sergio Vela Llausi, Maria Fumanal Quintana, Yanan Zhu

Hot exciton materials have the potential to improve the quantum efficiency of organic light-emitting diodes (OLEDs) by promoting high reversed intersystem crossing (hRISC) between a high-lying triplet (T-n, n >= 2) and a radiative singlet (S-m). In recent ...

WILEY-V C H VERLAG GMBH2022

On the Response Speed of Narrowband Organic Optical Upconversion Devices

Frank Nüesch, Roland Hany, Surendra Babu Anantharaman, Wei-Hsu Hu, Matthias Diethelm

Organic upconversion devices (OUCs) consist of an organic infrared photodetector and an organic visible light-emitting diode (OLED), connected in series. OUCs convert photons from the infrared to the visible and are of use in applications such as process c ...

WILEY-V C H VERLAG GMBH2022

Electron Trap Dynamics in Polymer Light-Emitting Diodes

Frank Nüesch, Roland Hany, Michael Bauer, Wei-Hsu Hu, Matthias Diethelm

Semiconducting polymers are being studied intensively for optoelectronic device applications, including solution-processed light-emitting diodes (PLEDs). Charge traps in polymers limit the charge transport and thus the PLED efficiency. It is firmly establi ...

WILEY-V C H VERLAG GMBH2022

Adhesive wear with a coarse-grained discrete element model

Jean-François Molinari, Son-Jonathan Pham-Ba

The use of molecular dynamics (MD) simulations has led to promising results to unravel the atomistic origins of adhesive wear, and in particular for the onset of wear at nanoscale surface asperities. However, MD simulations come with a high computational c ...

ELSEVIER SCIENCE SA2022

Visualization, Interactive Handling and Simulation of Molecules in Commodity Augmented Reality in Web Browsers Using moleculARweb's Virtual Modeling Kits

Matteo Dal Peraro, Luciano Andres Abriata, Lucien Fabrice Krapp, Fabio Jose Cortes Rodriguez

moleculARweb (https://molecularweb.epfl.ch) began as a website for education and outreach in chemistry and structural biology through augmented reality (AR) content that runs in the web browsers of regular devices like smartphones, tablets, and computers. ...

SWISS CHEMICAL SOC2022

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