Single‐atom Fe catalysts for Fenton‐like reactions: roles of different N species

Y ** algorithm is implemented within the framework
of the time-dependent density functional based tight binding method (TD-DFTB) to simulate …

Comparison among several vibronic coupling methods

AD Torres, CEV de Moura, RR Oliveira… - Journal of Molecular …, 2022 - Springer
A comparison of four approaches to account the vibronic coupling in photoabsorption is
performed. The methods considered are nuclear ensemble (NE), direct vibronic coupling …

Perfluorinated Acenes: Crystalline Phases, Polymorph-Selective Growth, and Optoelectronic Properties

D Bischof, M Zeplichal, S Anhäuser… - The Journal of …, 2021 - ACS Publications
The emerging field of organic electronics triggers the search for new molecular
semiconductors and fluorophores. Since optoelectronic properties of molecular solids also …

NEXAFS Spectra Simulations of Nitrogen-Bearing Heterocycles

RR Oliveira, AD Torres, AB Rocha - ACS omega, 2024 - ACS Publications
Five-membered heterocyclic compounds containing nitrogen atoms are important
biomolecule building blocks. In addition to their fundamental biological importance, these …

Reestablishing Odd–Even Effects in Anthracene-Derived Monolayers by Introduction of a Pseudo-C2v Symmetry

C Partes, E Sauter, M Gärtner, M Kind… - The Journal of …, 2019 - ACS Publications
A series of anthracene [2, 3-d] oxazolyl-2-alkylthioacetates (AOxC n SAc) with n= 2–6
methylene groups in the alkyl chain were designed and synthesized to investigate the …

Highly Oriented Hexacene Molecules Grown in Thin Films on Cu (110)–(2× 1) O

P Grüninger, K Greulich, R Karstens… - The Journal of …, 2019 - ACS Publications
Larger acenes, such as hexacene, are increasingly considered as promising materials for
applications in optoelectronic devices. We studied electronic interface properties and the …