Publications by Ursula Röthlisberger

Making Puzzle Pieces Fit or Reshaping MiMiC for Multiscale Simulations with CP2K and More

MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates this task to specia ...

American Chemical Society (ACS)2025

Aryl-Acetylene Layered Hybrid Perovskites in Photovoltaics

Christophe Ballif, Aïcha Hessler-Wyser, Michael Graetzel, Ursula Röthlisberger, Mostafa Rabie Shlaly Bahr Othman, Masaud Hassan S Almalki, Fatemeh Ansari, Felix Thomas Eickemeyer, Lukas Pfeifer, Christian Michael Wolff, Nikolaos Lempesis, Virginia Carnevali

Metal halide perovskites have shown exceptional potential in converting solar energy to electric power in photovoltaics, yet their application is hampered by limited operational stability. This stimulated the development of hybrid layered (two-dimensional, ...

WILEY-V C H VERLAG GMBH2025

OpenMM–MiMiC Interface for Efficient and Flexible Multiscale Simulations

Ursula Röthlisberger

MiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new interface with OpenMM to be used as an MM client program and we demonstrate its e ...

American Chemical Society (ACS)2025

All-perovskite tandem solar cells achieving >29% efficiency with improved (100) orientation in wide-bandgap perovskites

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Nikolaos Lempesis, Mingyang Wei, Virginia Carnevali, Lorenzo Agosta

Monolithic all-perovskite tandem solar cells present a promising approach for exceeding the efficiency limit of single-junction solar cells. However, the substantial open-circuit voltage loss in the wide-bandgap perovskite subcell hinders further improveme ...

NATURE PORTFOLIO2025

Aryl‐Acetylen‐Schichthybrid‐Perowskite in der Photovoltaik

Michael Graetzel, Ursula Röthlisberger, Masaud Hassan S Almalki, Fatemeh Ansari, Felix Thomas Eickemeyer, Lukas Pfeifer, Nikolaos Lempesis, Virginia Carnevali

Metallhalogenid‐Perowskite haben ein außerordentliches Potenzial für die Umwandlung von Sonnenenergie in elektrische Energie in der Photovoltaik gezeigt, doch ihre Anwendung wird durch eine begrenzte Betriebsstabilität behindert. Dies hat die Entwicklung h ...

Wiley2025

Computational Insights Into Organic Halide Perovskite Solar Devices Incorporating Electroactive Interlayers

Michael Graetzel, Ursula Röthlisberger, Virginia Carnevali

FUNDACIO DE LA COMUNITAT VALENCIANA SCITO2025

Dopamine Dopes the Performance of Perovskite Solar Cells

Michael Graetzel, Mohammad Khaja Nazeeruddin, Shaik Mohammed Zakeeruddin, Paul Joseph Dyson, Ursula Röthlisberger, David Lyndon Emsley, Fatemeh Ansari, Felix Thomas Eickemeyer, Lukas Pfeifer, Nikolaos Lempesis, Virginia Carnevali, Ümmügülsüm Günes, Likai Zheng

The electron transport layer (ETL) is a crucial component of perovskite solar cells (PSCs) as it greatly influences their photovoltaic performance. Among various currently used ETL materials, SnO₂ stands out due to its unique advantages, including low‐temp ...

Wiley2025

Strain-induced rubidium incorporation into wide-bandgap perovskites reduces photovoltage loss

Michael Graetzel, Shaik Mohammed Zakeeruddin, Mounir Driss Mensi, Ursula Röthlisberger, David Lyndon Emsley, Pascal Alexander Schouwink, Jing Gao, Felix Thomas Eickemeyer, Michael Allan Hope, Lukas Pfeifer, Nikolaos Lempesis, Virginia Carnevali, Ümmügülsüm Günes, Lorenzo Agosta, Yuxuan Zhang, Likai Zheng

A-site cation mixing can enhance the photovoltaic performance of a wide-bandgap (WBG) perovskite, but rubidium (Rb) cation mixing generally forms a nonperovskite phase. We report that lattice strain locks Rb ions into the α-phase of the lattice of a triple ...

American Association for the Advancement of Science (AAAS)2025

On the Accessibility of Higher-n Phases in Formamidinium-based Ruddlesden-popper and Dion-jacobson Layered Hybrid Perovskites

Michael Graetzel, Ursula Röthlisberger, Pascal Alexander Schouwink, Masaud Hassan S Almalki, Nikolaos Lempesis, Virginia Carnevali, Lorenzo Agosta

Layered (2D) hybrid perovskites offer a promising alternative for stabilizing halide perovskite materials, with a growing interest in formamidinium (FA(+)) lead iodide derivatives for photovoltaics due to their exceptional optoelectronic properties. While ...

WILEY2025

Suppression of Stacking Faults for Stable Formamidinium-Rich Perovskite Absorbers

Christophe Ballif, Aïcha Hessler-Wyser, Ursula Röthlisberger, Mostafa Rabie Shlaly Bahr Othman, Kerem Artuk, Victor Carle Adrien Boureau, Christian Michael Wolff, Nikolaos Lempesis, Virginia Carnevali, Lorenzo Agosta, Austin George Kuba

The poor intrinsic perovskite absorber stability is arguably a central limitation challenging the prospect of commercialization for photovoltaic (PV) applications. Understanding the nanoscopic structural features that trigger instabilities in perovskite ma ...

WILEY-V C H VERLAG GMBH2025

The Need to Implement Fair Principles in Biomolecular Simulations

Ursula Röthlisberger, Matteo Dal Peraro, Andrea Cavalli

NATURE PORTFOLIO2025

Silver Bismuth Iodides for Photovoltaic Applications: Insights from Ab Initio Calculations and Experimental Analysis

Michael Graetzel, Ursula Röthlisberger, Mohammad Ibrahim Dar, Marko Mladenovic, Jingshan Luo, Jeong-Hyeok Im, Farzaneh Jahanbakhshi, Jovana Milic

American Chemical Society (ACS)2025

A chemically bonded monolayer interface enables enhanced thermal stability and efficiency in Pb-Sn perovskite solar cells

Ursula Röthlisberger, Nikolaos Lempesis, Virginia Carnevali

Advances in narrow-band-gap (NBG) mixed lead-tin (Pb-Sn) perovskites have enabled increasingly efficient all-perovskite tandem solar cells, yet device stability remains limited by acidic poly(3,4-ethylenedioxythiophene) polystyrenesulfonate (PEDOT:PSS) hol ...

2025

Force-Matching-Based Approach for the Generation of Polarizable and Nonpolarizable Force Fields Applied to CsPbI3

Ursula Röthlisberger, Martin Peter Bircher, Ariadni Boziki, Mathias Dankl

Lead halide perovskites have emerged as highly efficient solar cell materials. However, to date, the most promising members of this class are polymorphs in which a wide-band-gap delta phase competes with the photoactive perovskite alpha form and the intrin ...

AMER CHEMICAL SOC2025

Multiscale biomolecular simulations in the exascale era

Ursula Röthlisberger, Simone Meloni

The complexity of biological systems and processes, spanning molecular to macroscopic scales, necessitates the use of multiscale simulations to get a comprehensive understanding. lar dynamics (MD) simulations are crucial for capturing processes beyond the ...

Current Biology Ltd2024

Structure and dynamics of liquid water from ab initio simulations: adding Minnesota density functionals to Jacob's ladder

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The accurate representation of the structural and dynamical properties of water is essential for simulating the unique behavior of this ubiquitous solvent. Here we assess the current status of describing liquid water using ab initio molecular dynamics, wit ...

Royal Soc Chemistry2024

Carbazole Treated Waterproof Perovskite Films with Improved Solar Cell Performance

Michael Graetzel, Paul Joseph Dyson, Ursula Röthlisberger, Haizhou Lu, Felix Thomas Eickemeyer, Yeonju Kim, Jaeki Jeong, Lukas Pfeifer, Nikolaos Lempesis, Virginia Carnevali

Surface passivation has been widely employed to suppress non-radiative charge recombination and prevent interfacial charge accumulation in perovskite photovoltaics. In this report, carbazole modified with ammonium iodide connected via alkyl chains of diffe ...

Wiley-V C H Verlag Gmbh2024

From Chalcogen Bonding to S-π Interactions in Hybrid Perovskite Photovoltaics

Ursula Röthlisberger, Dominik Józef Kubicki, Mathias Dankl, Nikolaos Lempesis, Laura Piveteau, Virginia Carnevali, Lorenzo Agosta

The stability of hybrid organic-inorganic halide perovskite semiconductors remains a significant obstacle to their application in photovoltaics. To this end, the use of low-dimensional (LD) perovskites, which incorporate hydrophobic organic moieties, provi ...

WILEY2024

MiMiC: A high-performance framework for multiscale molecular dynamics simulations

Ursula Röthlisberger, François Louis Mouvet

MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an interoperable approach ...

2024

Nanoscale size affects in $α$-FAPbI$_3$ evinced large-scale ab initio simulations

Ursula Röthlisberger, Nikolaos Lempesis, Virginia Carnevali, Lorenzo Agosta

Formamidinium-lead-iodide (FAPbI3) has established itself as the state of the art for high solar-energy conversion efficiency in perovskite-based solar cells. FAPbI3 has a rich phase diagram, and it has been noted that long-range correlation between organi ...

Zenodo2024