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Ursula Röthlisberger

Cette personne a quitté l’EPFL

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Publications associées (290)

Page 2 sur 15

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, Vladislav Slama

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

Characterization of Molecular Determinants of the Conformational Stability of Macrophage Migration Inhibitory Factor: Leucine 46 Hydrophobic Pocket

Ursula Röthlisberger, Bruno Claude Daniel Fauvet, Hilal Lashuel, Michele Cascella, Marilisa Neri, Florence Pojer

Macrophage Migration Inhibitory Factor (MIF) is a key mediator of inflammatory responses and innate immunity and has been implicated in the pathogenesis of several inflammatory and autoimmune diseases. The oligomerization of MIF, more specifically trimer f ...

Public Library of Science2012

Ionic polarization-induced current–voltage hysteresis in CH3NH3PbX3 perovskite solar cells

Michael Graetzel, Mohammad Khaja Nazeeruddin, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Thomas Moehl, Peng Gao, Peng Gao, Yonghui Lee, Simone Meloni, Wolfgang Richard Tress, Marius Franckevicius, Michael Saliba

CH3NH3PbX3 (MAPbX(3)) perovskites have attracted considerable attention as absorber materials for solar light harvesting, reaching solar to power conversion efficiencies above 20%. In spite of the rapid evolution of the efficiencies, the understanding of b ...

Nature Research2016

Ultrafast dynamics induced by the interaction of molecules with electromagnetic fields: Several quantum, semiclassical, and classical approaches

Ursula Röthlisberger, Jiri Vanicek, Sergey Antipov, Swarnendu Bhattacharyya

Several strategies for simulating the ultrafast dynamics of molecules induced by interactions with electromagnetic fields are presented. After a brief overview of the theory of molecule-field interaction, we present several representative examples of quant ...

2017

A theoretical perspective of the ultrafast transient absorption dynamics of CsPbBr3

Ursula Röthlisberger, Negar Ashari Astani, Elisa Liberatore, Ariadni Boziki, Pablo Jonas Baudin

Transient absorption spectra (TAS) of lead halide perovskites can provide important insights into the nature of the photoexcited state dynamics of this prototypical class of materials. Here, we perform ground and excited state molecular dynamics (MD) simul ...

WILEY2022

Efficient Treatment of Correlation Energies at the Basis-Set Limit by Monte Carlo Summation of Continuum States

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

The calculation of electron correlation is vital for the description of atomistic phenomena in physics, chemistry, and biology. However, accurate wavefunction-based methods exhibit steep scaling and often sluggish convergence with respect to the basis set ...

AMER CHEMICAL SOC2020

Vertical Ionization Energies and Electron Affinities of Native and Damaged DNA Bases, Nucleotides, and Pairs from Density Functional Theory Calculations: Model Assessment and Implications for DNA Damage Recognition and Repair

Ursula Röthlisberger, Ivano Tavernelli, Polydefkis Diamantis

To assess the effect of an 8-oxoguanine (8OG) defect base on the vertical ionization energies (VIEs) and electron affinities (VEAs) of DNA, density functional theory calculations were carried out for native and defect DNA bases and nucleotides, as well as ...

2019

Optical properties of molecules in solution via hybrid TDDFT/MM simulations

Ursula Röthlisberger

The optical properties of mols. in complex environments were studied within hybrid time-dependent d. functional theory / mol. mechanics (TDDFT/MM) simulation studies. The potential energy surface in the excited state is described within time-dependent d. f ...

2005

Tuning the efficacy of ruthenium(II)-arene (RAPTA) antitumour compounds with fluorinated arene ligands

Rosario Scopelliti, Paul Joseph Dyson, Ursula Röthlisberger, Enrico Marko Tapavicza, Andrew Douglas Phillips, Anna Katherine Renfrew

A series of compounds of general formula [Ru(eta(6)-fluoroarene)(pta)Cl-2] (fluoroarene = C6H5F, C6H5CF3, and 1,4-C6H4CH3F; pta = 1,3,5-triaza-7-phosphatricyclo[3.3.1.1]decane) have been prepared and characterized spectroscopically. Additionally, X-ray dif ...

American Chemical Society2009

A combined QM/MM and Classical Molecular Dynamics Study of [Ru(bpy)3]2+ in Water

Ursula Röthlisberger, Ivano Tavernelli

The solvation of the Ru(bPy)(3) (bpy = 2,2'-bipyridyl) cation was studied by molecular dynamics simulations, using both a hybrid QM/MM Car-Parrinello scheme and a classical force field. The trajectory analysis reveals that the first solvation sphere ...

2009

Molecular Engineering of a Fluorene Donor for Dye-Sensitized Solar Cells

Michael Graetzel, Jacques-Edouard Moser, Mohammad Khaja Nazeeruddin, Robin Humphry-Baker, Joël Teuscher, Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Negar Ashari Astani, Aswani Yella, Julien Edouard Frey, Simon Mathew, Lauren Elizabeth Polander

To improve their efficiency beyond the state-of-the-art, D-pi-A dyes must display increased spectral breadth and account for the physical limitations observed in the dye. sensitized solar cells. In particular, they should be designed to control the electro ...

Amer Chemical Soc2013

Interplay of Kinetic and Thermodynamic Reaction Control Explains Incorporation of Dimethylammonium Iodide into CsPbI3

Ursula Röthlisberger, Marko Mladenovic, Dominik Józef Kubicki, David Lyndon Emsley, Ariadni Boziki, Mathias Dankl, Aditya Mishra

CsPbI3 is a promising material for optoelectronics owing to its thermal robustness and favorable bandgap. However, its fabrication is challenging because its photoactive phase is thermodynamically unstable at room temperature. Adding dimethylammonium (DMA) ...

AMER CHEMICAL SOC2022

Nanoscale interfacial engineering enables highly stable and efficient perovskite photovoltaics

Michael Graetzel, Shaik Mohammed Zakeeruddin, Mounir Driss Mensi, Ursula Röthlisberger, Ulf Anders Hagfeldt, Sandy Sanchez Alonso, Mathias Dankl, Hong Zhang, Anurag Krishna, Olivier Ouellette

We present a facile molecular-level interface engineering strategy to augment the long-term operational and thermal stability of perovskite solar cells (PSCs) by tailoring the interface between the perovskite and hole transporting layer (HTL) with a multif ...

2021

Importance of weak interactions in liquid water

Ursula Röthlisberger, Ivano Tavernelli, I-Chun Lin

We present ab initio molecular dynamics studies on liquid water using density functional theory in conjunction with either dispersion-corrected atom-centered potentials or empirical van der Waals corrections. Our results show that improving the description ...

2009

The conformational flexibility of the carboxy terminal residues 105-114 is a key modulator of the catalytic activity and stability of macrophage migration inhibitory factor

Ursula Röthlisberger, Hilal Lashuel, Michele Cascella

Macrophage migration inhibitory factor (MIF) is a multifunctional protein and a major mediator of innate immunity. Although X-ray crystallography revealed that MIF exists as a homotrimer, its oligomerization state in vivo and the factors governing its olig ...

American Chemical Society2008

Probing the electronic and geometric structure of ferric and ferrous myoglobins in physiological solutions by Fe K-edge absorption spectroscopy

Majed Chergui, Ursula Röthlisberger, Ivano Tavernelli, Frederico Alves Lima, Marco Eli Reinhard, Thomas James Penfold

We present an iron K-edge X-ray absorption study of carboxymyoglobin (MbCO), nitrosylmyoglobin (MbNO), oxymyoglobin (MbO(2)), cyanomyoglobin (MbCN), aquomet myoglobin (metMb) and unligated myoglobin (deoxyMb) in physiological media. The analysis of the XAN ...

2014

Accurate DFT descriptions for weak interactions of molecules containing sulfur

Ursula Röthlisberger, I-Chun Lin, Jeremy Samuel Arey

Dispersion corrected atom centered potentials (DCACPs) have been shown to significantly improve the density functional theory (DFT) description of weak interactions. In this work, we have calibrated a DCACP for sulfur in combination with the widely used Ge ...

2009

A conserved protonation-induced switch can trigger "ionic lock" formation in adrenergic receptors

Ursula Röthlisberger, Ivano Tavernelli, Marilisa Neri, Stefano Vanni

The mechanism of signal transduction in G-protein-coupled receptors (GPCRs) is a crucial step in cell signaling. However, the molecular details of this process are still largely undetermined. Carrying out submicrosecond molecular dynamics simulations of be ...

Elsevier2010

Biomolecular Simulation: a Perspective from High Performance Computing

Ursula Röthlisberger, Viacheslav Bolnykh

High-Performance Computing is impacting on all biomedical sciences, including molecular biophysics. Here, we describe general parallel computing strategies (multi-threading and distributed computing) used in all the natural sciences, including molecular bi ...

WILEY-V C H VERLAG GMBH2020

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

Ursula Röthlisberger, Nikolaos Lempesis, Virginia Carnevali, Vladislav Slama, Andrea Vezzosi

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