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Ursula Röthlisberger

Cette personne a quitté l’EPFL

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Publications associées (290)

Page 3 sur 15

Formamidinium-Based Dion-Jacobson Layered Hybrid Perovskites: Structural Complexity and Optoelectronic Properties

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Ulf Anders Hagfeldt, Amita Ummadisingu, Mohammad Ibrahim Dar, Marko Mladenovic, Wolfgang Richard Tress, Farzaneh Jahanbakhshi, Paramvir Ahlawat, Brian Irving Carlsen, Yang Li, Jovana Milic, Algirdas Ducinskas

Layered hybrid perovskites have emerged as a promising alternative to stabilizing hybrid organic-inorganic perovskite materials, which are predominantly based on Ruddlesden-Popper structures. Formamidinium (FA)-based Dion-Jacobson perovskite analogs are de ...

2020

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

Ursula Röthlisberger, Sophia Kathryn Johnson

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

Shedding Light on the Basis Set Dependence of the Minnesota Functionals: Differences Between Plane Waves, Slater Functions, and Gaussians

Ursula Röthlisberger, Pablo Lopez Tarifa, Martin Peter Bircher

The Minnesota family of exchange-correlation (xc) functionals are among the most popular, accurate, and abundantly used functionals available to date. However, their use in plane-wave based first-principles MD has been limited by their sparse availability. ...

2019

Synthesis, characterization and ab initio investigation of a panchromatic ullazine–porphyrin photosensitizer for dye-sensitized solar cells

Michael Graetzel, Mohammad Khaja Nazeeruddin, Ursula Röthlisberger, Basile Curchod, Magdalena Anna Marszalek, Negar Ashari Astani, Julien Edouard Frey, Simon Mathew

An ullazine unit was employed as a donor moiety in a donor-pi-acceptor (D-p-A) motif, employing the porphyrin macrocycle as a pi-system. Synthesis of this ullazine-porphyrin dyad containing sensitizer (SM63) was achieved and an investigation of the electro ...

Royal Society of Chemistry2016

Binding of Organometallic Ruthenium(II) Anticancer Compounds to Nucleobases: A Computational Study

Ursula Röthlisberger, Ivano Tavernelli, Christian Gossens

The reaction of the anticancer compound (eta(6)-benzene)Ru(en)(OH2) (1) toward the nucleobases guanine, adenine, and cytosine is studied computationally using DFT/BP86 calculations. The aqua leaving group of such compounds is known to undergo ligand ...

2009

Extended Intermolecular Interactions Governing Photocurrent-Voltage Relations in Ternary Organic Solar Cells

Ursula Röthlisberger, Negar Ashari Astani, Simone Meloni, Wolfgang Richard Tress

Efficient organic solar cells are based on (electron) donor-acceptor heterojunctions. An optically generated excited molecular state (exciton) is dissociated at this junction, forming a charge-transfer (CT) state in an intermediate step before the electron ...

2016

Ultrafast nuclear dynamics of the acetylene cation C2H2+ and its impact on the infrared probe pulse induced C-H bond breaking efficiency

Ursula Röthlisberger, Swarnendu Bhattacharyya

The ultrafast nuclear dynamics of the acetylene cation C2H2+ following photoionization of the neutral molecule is investigated using an extreme-ultraviolet pump/infrared probe setup. The observed modulation of the C2H+ fragment ion yield with pump-probe de ...

2019

Quantum mechanical/molecular mechanical (QM/MM) Car-Parrinello simulations in excited states

Ursula Röthlisberger, Leonardo Guidoni, Ivano Tavernelli, Enrico Marko Tapavicza

The combination of time-dependent d. functional theory (TDDFT) for the description of excited states with a hybrid quantum mechanics/mol. mechanics (QM/MM) approach enables the study of photochem. processes in complex environments. Here, we present a short ...

2005

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

Secondary Structure Assignment of Amyloid-β Peptide Using Chemical Shifts

Ursula Röthlisberger

The distinct conformational dependence of chemical shifts caused by R-helices and β-sheets renders NMR chemical shift analysis a powerful tool for the structural determination of proteins. However, the time scale of NMR experiments can make a secondary str ...

2011

Scanning Reactive Pathways with Orbital Biased Molecular Dynamics

Ursula Röthlisberger, Leonardo Guidoni

To accelerate reactive events in mol. dynamics simulations we introduce a general bias potential scheme which depends only on the electronic degrees of freedom of the reactive system. This electronic reaction coordinate, which is expressed in terms of a pe ...

2005

Essential role of oxygen vacancies of Cu-Al and Co-Al spinel oxides in their catalytic activity for the reverse water gas shift reaction

Ursula Röthlisberger, Jeremy Luterbacher, Christophe Jean Baranowski, Oliver Kröcher, Florent Emmanuel Héroguel, Pascal Alexander Schouwink, Alimohammad Bahmanpour, Murat Kiliç

CO2 catalytic hydrogenation to CO will likely be an important part of CO2 mitigation and valorization processes. Recently, we have developed materials containing surface-formed Cu-Al spinel that act as active and stable catalysts for this reaction. Here, t ...

2020

Time-dependent density functional theory molecular dynamics simulation of doubly charged uracil in gas phase

Ursula Röthlisberger, Ivano Tavernelli, Pablo Lopez Tarifa

We use time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods to investigate the fragmentation of doubly ionized uracil in gas phase. Different initial electronic excited states of the dication are obtained by removing ele ...

2014

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

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, we overcome this limitati ...

Zenodo2023

A combined molecular dynamics and experimental study of two-step process enabling low-temperature formation of phase-pure α-FAPbI3

Michael Graetzel, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Ulf Anders Hagfeldt, Paramvir Ahlawat, Essa Awadh R Alharbi, Haizhou Lu

It is well established that the lack of understanding the crystallization process in a two-step sequential deposition has a direct impact on efficiency, stability, and reproducibility of perovskite solar cells. Here, we try to understand the solid-solid ph ...

2021

Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory

Ursula Röthlisberger, Ivano Tavernelli, Anatole von Lilienfeld

Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...

2005

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

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

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

Solvent Induced Luminescence Quenching: Static and Time-Resolved X-Ray Absorption Spectroscopy of a Copper(I) Phenanthroline Complex

Majed Chergui, Olivier Christian Bräm, Ursula Röthlisberger, Ivano Tavernelli, Frederico Alves Lima, Marco Eli Reinhard, Mercedes Hannelore Rittmann-Frank, Thomas James Penfold, Lotta Susanne Karlsson, Jochen Rittmann, Gloria Capano

We present a static and picosecond X-ray absorption study at the Cu K-edge of bis(2,9-dimethyl-1,10-phenanthroline)copper(I) (Cu(dmp)(2); dmp = 2,9-dimethyl-1,10-phenanthroline) dissolved in acetonitrile and dichloromethane. The steady-state photolumi ...

Amer Chemical Soc2013

A Closer Look into G Protein Coupled Receptor Activation: X-Ray Crystallography and Long-Scale Molecular Dynamics Simulations

Ursula Röthlisberger, Stefano Vanni

G protein coupled receptors (GPCRs) are a large eukaryotic protein family of transmembrane receptors that react to a signal coming from the extracellular environment to generate an intracellular response through the activation of a signal transduction path ...

2012

Molecular Origin of the Asymmetric Photoluminescence Spectra of CsPbBr3 at Low Temperature

Michael Graetzel, Ursula Röthlisberger, Gwénolé Jean Jacopin, Mohammad Ibrahim Dar, Ariadni Boziki

CsPbBr3 has received wide attention due to its superior emission yield and better thermal stability compared to other organic-inorganic lead halide perovskites. In this study, through an interplay of theory and experiments, we investigate the molecular ori ...

2021