Ursula Röthlisberger

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Metal3D: a general deep learning framework for accurate metal ion location prediction in proteins

Ursula Röthlisberger

Zinc is an essential metal for many proteins. Here, the authors propose a model based on 3D convolutional networks to predict the location of zinc in experimental and computationally predicted structures within a framework readily extensible to other metal ...

Nature Portfolio2023

Tautomeric mixture coordination enables efficient lead-free perovskite LEDs

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Lukas Pfeifer, Virginia Carnevali, Lorenzo Agosta, Haizhou Lu

Lead halide perovskite light-emitting diodes (PeLEDs) have demonstrated remarkable optoelectronic performance1-3. However, there are potential toxicity issues with lead4,5 and removing lead from the best-performing PeLEDs-without compromising their high ex ...

NATURE PORTFOLIO2023

Mitigating the Heterointerface Driven Instability in Perovskite Photovoltaics

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Felix Thomas Eickemeyer, Mathias Dankl, Ulf Anders Hagfeldt, Hong Zhang, Essa Awadh R Alharbi, Anurag Krishna

Metal halide perovskites have thepotential to revolutionizethefield of photovoltaics, though limited stability has impeded commercialexploitation. The soft heterointerface between the perovskite andcharge-transporting layer is one of the major bottlenecks ...

AMER CHEMICAL SOC2023

Atom-by-Atom Synthesis of Multiatom-Supported Catalytic Clusters by Liquid-Phase Atomic Layer Deposition

Ursula Röthlisberger, Jeremy Luterbacher, Mounir Driss Mensi, Murat Kiliç, Claudia Esther Avalos, Benjamin Pierre Le Monnier

Here, we introduce a method for the synthesis of atomically precise, supported, multiatom catalysts by liquid-phase atomic layer deposition. This technique is based on consecutive grafting reactions in mild conditions that build supported active sites atom ...

2022

Bismuthene as a versatile photocatalyst operating under variable conditions for the photoredox C-H bond functionalization

Ursula Röthlisberger, Murat Kiliç

Recently, layered two-dimensional (2D) semiconductor materials composed of group 15 elements (pnictogens) are demonstrated as efficient photocatalysts in various applications. However, only little attention is given to the investigation of their catalytic ...

ELSEVIER2022

A multiple time step algorithm for trajectory surface hopping simulations

Ursula Röthlisberger, François Louis Mouvet, Pablo Jonas Baudin

A multiple time step (MTS) algorithm for trajectory surface hopping molecular dynamics has been developed, implemented, and tested. The MTS scheme is an extension of the ab initio implementation for Born-Oppenheimer molecular dynamics presented in the work ...

AIP Publishing2022

Photo De-Mixing in Dion-Jacobson 2D Mixed Halide Perovskites

Michael Graetzel, Ursula Röthlisberger, Jovana Milic, Marko Mladenovic, Algirdas Ducinskas

2D halide perovskites feature a versatile structure, which not only enables the fine-tuning of their optoelectronic properties but also makes them appealing as model systems to investigate the fundamental properties of hybrid perovskites. In this study, th ...

2022

A universal co-solvent dilution strategy enables facile and cost-effective fabrication of perovskite photovoltaics

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Sandy Sanchez Alonso, Ulf Anders Hagfeldt, Dan Ren, Hong Zhang, Linfeng Pan, Paramvir Ahlawat, Anurag Krishna

Cost management and toxic waste generation are two key issues that must be addressed before the commercialization of perovskite optoelectronic devices. We report a ground-breaking strategy for eco-friendly and cost-effective fabrication of highly efficient ...

Nature Research2022

Kinetics and energetics of metal halide perovskite conversion reactions at the nanoscale

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger

Metal halide to perovskite phase conversion is a facile approach for synthesizing high-quality perovskite semiconductors for optoelectronic applications. Here, these reactions are investigated at the nanoscale via in-situ x-ray scattering, revealing links ...

SPRINGERNATURE2022

Hydration dynamics and IR spectroscopy of 4-fluorophenol

Ursula Röthlisberger, Polydefkis Diamantis

Halogenated groups are relevant in pharmaceutical applications and potentially useful spectroscopic probes for infrared spectroscopy. In this work, the structural dynamics and infrared spectroscopy of para-fluorophenol (F-PhOH) and phenol (PhOH) is investi ...

ROYAL SOC CHEMISTRY2022

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Bismuthene as a versatile photocatalyst operating under variable conditions for the photoredox C-H bond functionalization

Ursula Röthlisberger, Murat Kiliç

ELSEVIER2022