Ursula Röthlisberger

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Publications associées (291)

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

American Chemical Society (ACS)2025

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

Ursula Röthlisberger, Virginia Carnevali, Nikolaos Lempesis

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, Ariadni Boziki, Mathias Dankl, Martin Peter Bircher

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, Felix Thomas Eickemeyer, Lukas Pfeifer, Virginia Carnevali, Nikolaos Lempesis, Haizhou Lu, Yeonju Kim, Jaeki Jeong

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

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, Virginia Carnevali, Nikolaos Lempesis, 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

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