D
Daniel Escudero
Researcher at Katholieke Universiteit Leuven
Publications - 106
Citations - 3569
Daniel Escudero is an academic researcher from Katholieke Universiteit Leuven. The author has contributed to research in topics: Excited state & Intersystem crossing. The author has an hindex of 29, co-authored 96 publications receiving 2998 citations. Previous affiliations of Daniel Escudero include Max Planck Society & Schiller International University.
Papers
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Progress and Challenges in the Calculation of Electronic Excited States
TL;DR: An overview of the ab initio quantum chemical and time-dependent density functional theory methods that can be used to model spectroscopy and photochemistry in molecular systems and three main applications that reflect the authors' experience are addressed.
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Revising Intramolecular Photoinduced Electron Transfer (PET) from First-Principles
TL;DR: The real origins of the fluorescence quenching are revealed and for the first time a computational protocol to quantitatively estimate this phenomenon is provided and provides the ingredients for the optimal design of fluorescent probes from first principles.
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Phenyl-1H-[1,2,3]triazoles as New Cyclometalating Ligands for Iridium(III) Complexes
Beatrice Beyer,Christoph Ulbricht,Daniel Escudero,Christian Friebe,Andreas Winter,Leticia González,Ulrich S. Schubert +6 more
TL;DR: In this paper, the synthesis and characterization of bis-cyclometalated iridium(III) complexes with 4-phenyl-1H-[1,2,3]triazole, synthesized via a "click"chemistry approach, as a new type of cyclometalating ligand was investigated experimentally and theoretically by using density functional theory.
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Interplay between cation-π and hydrogen bonding interactions
TL;DR: The interplay between two important noncovalent interactions involving aromatic rings is studied and it is demonstrated that synergistic effects are present in complexes where anion‐π and hydrogen bonding interactions coexist.
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1,2,4,5-Tetrazine: an unprecedented μ4-coordination that enhances ability for anion⋯π interactions
Il'ya A. Gural'skiy,Daniel Escudero,Antonio Frontera,Pavlo V. Solntsev,Eduard B. Rusanov,Alexander N. Chernega,Harald Krautscheid,Konstantin V. Domasevitch +7 more
TL;DR: Results of high level ab initio calculations were in good agreement with experimental results, and were suggestive of the progressive enhancement of the pi-acidity by increasing the number of Ag(i) ions N-coordinated to tetrazine.