5 papers
SITH: A Quantum-Chemical Framework for Predicting Bond Destabilization in Stretched Molecules
Daniel Sucerquia, Mikaela Farrugia, Andreas Dreuw +1
Mechanical forces can selectively destabilize chemical bonds of molecular systems, particularly in biological and synthetic polymers. While experimental and theoretical methods hav…
FRET-Enhanced Singlet Fission in Pentacene Derivatives
Oskar Kefer, Philipp Ludwig, Benedikt Dittmar +5
Conversion of solar energy with high quantum efficiencies is a key challenge in energy technologies. Excitation energy transfer (EET) mechanisms, such as Förster resonance energy t…
Exceptionally High Two-Photon Absorption in Diazaacene-Bithiophene Derivatives: A Combined Experimental and Theoretical Approach
Gabriel Sauter, Antonia Papapostolou, Audrey Pollien +6
This study delves into the enhancement of two-photon absorption (2PA) properties in diazaacene-bithiophene derivatives through a synergistic approach combining theoretical analysis…
Electronic Properties of Interfaces between N-Heterotriangulene Donors and Strong Tetracyanoquinodimethane Acceptors
Mohsen Ajdari, Ronja Pappenberger, Christian Walla +5
N-heterotriangulenes (N-HTAs) represent a class of functional molecules with high potential for optoelectronic materials, for example as electron donating compounds in donor/accept…
Influence of Core Substitution on the Electronic Structure of Benzobisthiadiazoles
Mohsen Ajdari, Ronja Pappenberger, Caja Annweiler +7
Benzobisthiadiazoles (BBTs) are promising organic semiconductors for applications in field effect transistors and solar cells, since they possess a strong electron-accepting charac…