Charged Bis-Cyclometalated Iridium(III) Complexes with Carbene-Based Ancillary Ligands

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A recipe for cracking the quantum scaling limit with machine learned electron densities

A long-standing goal of science is to accurately simulate large molecular systems using quantum mechanics. The poor scaling of current quantum chemistry algorithms on classical computers, however, imposes an effective limit of about a few dozen atoms on tr ...

IOP Publishing Ltd2023

NMR Crystallography in the Big Data Era: New Methods and Applications Powered by Machine Learning

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Structure determination of materials is key to understanding their physical properties. While single-crystal X-ray diffraction is the gold standard for structures displaying long-range order, many materials of interest are polycrystalline and/or disordered ...

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Data-driven design of organic electronic materials

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Singlet fission (SF) is a multiexciton-generating process whereby an excited state singlet (S1) is converted into two lower-energy triplets (T1). The inclusion of a SF-capable material into a photovoltaic device offers the potential for the absorption of p ...

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Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Andrei Zviagin

Solving native structures of such large molecules, like biomolecules, is often challenging, particularly due to the potentially infinite number of non-covalent interactions with water. In this thesis, we report the use of cold ion gas-phase action spectros ...

EPFL2023

The acid-mediated isomerization of iridium(iii) complexes with cyclometalated NHC ligands: kinetic vs. thermodynamic control

Kay Severin, Farzaneh Fadaei Tirani, Anastasia Gitlina

The isomerization of iridium(III) complexes with metalated N-heterocyclic carbene (NHC) ligands was studied. The fac isomers of complexes with 1-phenyl-3-methylbenzimidazolin-2-ylidene or 1-phenyl-3-benzylbenzimidazolin-2-ylidene ligands are transformed cl ...

2023

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This thesis investigates novel single-molecule luminescence phenomena at their inherent, sub-molecular length scale. The microscopic understanding of luminescence processes will be crucial for the continued improvement of organic optoelectronic and semicon ...

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Over the past decade, lead halide perovskites (LHPs) have received considerable attention thanks to their impressive optoelectronic properties. Today, LHP-based devices are one of the most efficient single-junction solar cells, with power-conversion effici ...

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The small Stokes shift and weak emission in the solid state are two main shortcomings associated with the boron-dipyrromethene (BODIPY) family of dyes. This study presents the design, synthesis and luminescent properties of boron difluoro complexes of 2-ar ...

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Versatile Electroluminescence Color-Tuning Strategy of an Efficient Light-Emitting Electrochemical Cell (LEC) by an Ionic Additive

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The color-tuning strategies of solid-state light-emitting devices (ss-LEDs) are mainly focused on engineering molecular structures. In this paper, for the first time, we developed a facile strategy for tuning the electroluminescence (EL) color from orange ...

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On the Response Speed of Narrowband Organic Optical Upconversion Devices

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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

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Versatile Electroluminescence Color-Tuning Strategy of an Efficient Light-Emitting Electrochemical Cell (LEC) by an Ionic Additive

Mohammad Khaja Nazeeruddin, Narges Yaghoobi Nia

AMER CHEMICAL SOC2022

On the Response Speed of Narrowband Organic Optical Upconversion Devices

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

WILEY-V C H VERLAG GMBH2022

Bridging Native and Intrinsic Structures of Microhydrated Biomolecules by Cold Ion Spectroscopy

Andrei Zviagin

EPFL2023

The acid-mediated isomerization of iridium(iii) complexes with cyclometalated NHC ligands: kinetic vs. thermodynamic control

Kay Severin, Farzaneh Fadaei Tirani, Anastasia Gitlina

2023