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Ursula Röthlisberger

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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, Felix Thomas Eickemeyer, Mathias Dankl, Virginia Carnevali, Xiong Li, Nikolaos Lempesis, Mingyang Wei, Lorenzo Agosta

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, Mingyang Wei, Ursula Röthlisberger, Felix Thomas Eickemeyer, Virginia Carnevali, Nikolaos Lempesis, 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, Murat Kiliç, Justin Villard

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, David Lyndon Emsley, Ursula Röthlisberger, Felix Thomas Eickemeyer, Lukas Pfeifer, Thomas Paul Baumeler, Mathias Dankl, Nikolaos Lempesis, Ulf Anders Hagfeldt

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, Felix Thomas Eickemeyer, Mathias Dankl, Virginia Carnevali, Xiong Li, Nikolaos Lempesis, Mingyang Wei, Lorenzo Agosta

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

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

Ursula Röthlisberger

Swiss Chemical Soc2024

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

Ursula Röthlisberger, Polydefkis Diamantis, Murat Kiliç

Amer Chemical Soc2023

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

Amer Chemical Soc2023

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

Ursula Röthlisberger, Swarnendu Bhattacharyya

ELSEVIER2023

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

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

Wiley2024