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Ursula Röthlisberger

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Publications associées (291)

Oxidative Defect Detection Within Free and Packed DNA Systems: A Quantum Mechanical/Molecular Mechanics (QM/ MM) Approach

Ursula Röthlisberger

Base excision repair enzymes (BERs) detect and repair oxidative DNA damage with efficacy despite the small size of the defects and their often only minor structural impact. A charge transfer (CT) model for rapid scanning of DNA stretches has been evoked to ...

Swiss Chemical Soc2024

Buried Interface Engineering Enables Efficient and 1,960‐hour Isos‐L‐2i Stable Inverted Perovskite Solar Cells

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Xiong Li, Mathias Dankl, Felix Thomas Eickemeyer, Nikolaos Lempesis, Mingyang Wei, Virginia Carnevali, Lorenzo Agosta, Lin Li

High-performance perovskite solar cells (PSCs) typically require interfacial passivation, yet this is challenging for the buried interface, owing to the dissolution of passivation agents during the deposition of perovskites. Here, this limitation is overco ...

Wiley2024

Low-loss contacts on textured substrates for inverted perovskite solar cells

Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Felix Thomas Eickemeyer, Nikolaos Lempesis, Mingyang Wei, Virginia Carnevali, Lorenzo Agosta

Inverted perovskite solar cells (PSCs) promise enhanced operating stability compared to their normal-structure counterparts1–3. To improve efficiency further, it is crucial to combine effective light management with low interfacial losses4,5. Here we devel ...

2023

MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations

Ursula Röthlisberger

MiMiC is a highly flexible, extremely scalable multiscale modeling framework. It couples the CPMD (quantum mechanics, QM) and GROMACS (molecular mechanics, MM) codes. The code requires preparing separate input files for the two programs with a selection of ...

AMER CHEMICAL SOC2023

Surrogate Based Genetic Algorithm Method for Efficient Identification of Low-Energy Peptide Structures

Ursula Röthlisberger, Justin Villard, Murat Kiliç

Identification of the most stable structure(s) of a system is a prerequisite for the calculation of any of its properties from first-principles. However, even for relatively small molecules, exhaustive explorations of the potential energy surface (PES) are ...

AMER CHEMICAL SOC2023

Redox-Based Defect Detection in Packed DNA: Insights from Hybrid Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations

Ursula Röthlisberger, Polydefkis Diamantis, Murat Kiliç

The impact of an 8-oxoguanine (8oxoG) defect on the redox properties of DNA within the nucleosome core particle (NCP) was investigated employing hybrid quantum mechanical/molecular mechanics (QM/MM) molecular dynamics simulations of native and 8oxoG-contai ...

Amer Chemical Soc2023

Cooperative passivation of perovskite solar cells by alkyldimethylammonium halide amphiphiles

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Ulf Anders Hagfeldt, Thomas Paul Baumeler, David Lyndon Emsley, Essa Awadh R Alharbi, Mathias Dankl, Aditya Mishra, Felix Thomas Eickemeyer, Michael Allan Hope, Anurag Krishna, Olivier Ouellette, Lukas Pfeifer, Nikolaos Lempesis, Georgios Kakavelakis

2023

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Amer Chemical Soc2023

Buried Interface Engineering Enables Efficient and 1,960-hour Isos-L-2i Stable Inverted Perovskite Solar Cells

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Xiong Li, Mathias Dankl, Felix Thomas Eickemeyer, Nikolaos Lempesis, Mingyang Wei, Virginia Carnevali, Lorenzo Agosta, Lin Li

Zenodo2023

Control of excited state charge transfer dynamics of DMABN in deep eutectic solvent: Involvement of the partially twisted intermediate state

Ursula Röthlisberger, Swarnendu Bhattacharyya

The photo-driven charge transfer process of 4-(dimethylamino) benzonitrile (DMABN) in deep eutectic solvent (DES) is investigated through steady state and time resolved spectroscopy along with non -adiabatic molecular dynamic simulations. Simultaneous coex ...

ELSEVIER2023

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, Haizhou Lu, Lukas Pfeifer, Virginia Carnevali, Lorenzo Agosta

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, Ulf Anders Hagfeldt, Essa Awadh R Alharbi, Mathias Dankl, Felix Thomas Eickemeyer, Hong Zhang, 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

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

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, Marko Mladenovic, Jovana Milic, 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, Ulf Anders Hagfeldt, Sandy Sanchez Alonso, Narges Yaghoobi Nia, Linfeng Pan, Paramvir Ahlawat, Viacheslav Bolnykh, Dan Ren, Masaud Hassan S Almalki, Hong Zhang, Anurag Krishna, Tzu-Sen Su

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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