Recherche

Afficher tous les résultats pour

Accueil

Personne

Ursula Röthlisberger

À propos
Confidentialité
Mentions légales

Graph Chatbot

Publications associées (291)

Structural and Photophysical Templating of Conjugated Polyelectrolytes with Single-Stranded DNA

Ursula Röthlisberger, Polydefkis Diamantis, Natalie Renuka Banerji

A promising approach to influence and control the photophysical properties of conjugated polymers is directing their molecular conformation by templating. We explore here the templating effect of single-stranded DNA oligomers (ssDNAs) on cationic polythiop ...

AMER CHEMICAL SOC2020

Molecular Basis of CLC Antiporter Inhibition by Fluoride

Ursula Röthlisberger, Paolo Carloni, Thomas Beck, Simone Meloni, Viacheslav Bolnykh

CLC channels and transporters conduct or transport various kinds of anions, with the exception of fluoride, which acts as an effective inhibitor. Here, we performed sub-nanosecond DFT-based QM/MM simulations of the E. coli anion/proton exchanger ClC-ec1 an ...

AMER CHEMICAL SOC2020

Why choosing the right partner is important: stabilization of ternary Cs(y)GUA(x)FA((1-y-x))PbI(3)perovskites

Michael Graetzel, Ursula Röthlisberger, Marko Mladenovic, Ariadni Boziki

Lead halide perovskites with mixtures of monovalent cations have attracted wide attention due to the possibility of preferentially stabilizing the perovskite phase with respect to photovoltaically less suitable competing phases. Here, we present a theoreti ...

ROYAL SOC CHEMISTRY2020

Atomistic origins of the limited phase stability of Cs+-rich FAxCs(1-x)PbI3 mixtures

Michael Graetzel, Ursula Röthlisberger, Simone Meloni, Dominik Józef Kubicki, David Lyndon Emsley, Ariadni Boziki, Aditya Mishra

Mixed cation perovskites, [HC(NH2)2]xCs(1-x)PbI3, (FAxCs(1-x)PbI3) with x=0.8 achieve high solar cell power conversion efficiencies (PCEs) while exhibiting long-term stability under ambient conditions. In this work, we perform density functional theory (DF ...

2020

Crown Ether Modulation Enables over 23% Efficient Formamidinium-Based Perovskite Solar Cells

Michael Graetzel, Shaik Mohammed Zakeeruddin, Mounir Driss Mensi, Ursula Röthlisberger, Ulf Anders Hagfeldt, Jun Ho Yum, Kevin Sivula, Marko Mladenovic, David Lyndon Emsley, Farzaneh Jahanbakhshi, Jovana Milic, Dan Ren, Aditya Mishra, Felix Thomas Eickemeyer, Hong Zhang, Michael Allan Hope, Jun Li, Anurag Krishna, Olivier Ouellette, Zhiwen Zhou

The use of molecular modulators to reduce the defect density at the surface and grain boundaries of perovskite materials has been demonstrated to be an effective approach to enhance the photovoltaic performance and device stability of perovskite solar cell ...

2020

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

Accuracy of Molecular Simulation-Based Predictions of k(off) Values: A Metadynamics Study

Ursula Röthlisberger, Michele Parrinello, Paolo Carloni, Simone Meloni, Viacheslav Bolnykh

The k(off) values of ligands unbinding to proteins are key parameters for drug discovery. Their predictions based on molecular simulation may under- or overestimate experiment in a system- and/or technique-dependent way. Here we use an established method-i ...

AMER CHEMICAL SOC2020

MiMiC: Multiscale Modeling in Computational Chemistry

Ursula Röthlisberger, Paolo Carloni, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh

FRONTIERS MEDIA SA2020

From a week to less than a day: Speedup and scaling of coordinate-scaled exact exchange calculations in plane waves

Ursula Röthlisberger, Martin Peter Bircher

Exact exchange is a primordial ingredient in Kohn–Sham Density Functional Theory based Molecular Dynamics (MD) simulations whenever thermodynamic properties, kinetics, barrier heights or excitation energies have to be predicted with high accuracy. However, ...

2020

Biomolecular Simulation: a Perspective from High Performance Computing

Ursula Röthlisberger, Paolo Carloni, 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

Redox Properties of Native and Damaged DNA from Mixed Quantum Mechanical/Molecular Mechanics Molecular Dynamics Simulations

Ursula Röthlisberger, Ivano Tavernelli, Polydefkis Diamantis

The redox properties of two large DNA fragments composed of 39 base pairs, differing only by an 8-oxoguanine (8oxoG) defect replacing a guanine (G), were investigated in physiological conditions using mixed quantum mechanical/molecular mechanical (QM/MM) m ...

AMER CHEMICAL SOC2020

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

Multidisciplinary Preclinical Investigations on Three Oxamniquine Analogues as New Drug Candidates for Schistosomiasis

Ursula Röthlisberger, François Louis Mouvet

Schistosomiasis is a disease of poverty affecting millions of people. Praziquantel (PZQ), with its strengths and weaknesses, is the only treatment available. We previously reported findings on three lead compounds derived from oxamniquine (OXA), an old ant ...

WILEY-V C H VERLAG GMBH2020

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, Yang Li, 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

Atomic-Level Microstructure of Efficient Formamidinium-Based Perovskite Solar Cells Stabilized by 5-Ammonium Valeric Acid Iodide Revealed by Multinuclear and Two-Dimensional Solid-State NMR

Michael Graetzel, Jacques-Edouard Moser, Shaik Mohammed Zakeeruddin, Ursula Röthlisberger, Marine Eva Fedora Bouduban, Marko Mladenovic, Fabrizio Giordano, Dominik Józef Kubicki, David Lyndon Emsley, Farzaneh Jahanbakhshi, Essa Awadh R Alharbi, Daniel Prochowicz, Anwar Qasem M Alanazi, Jovana Milic, Dan Ren

Chemical doping of inorganic–organic hybrid perovskites is an effective way of improving the performance and operational stability of perovskite solar cells (PSCs). Here we use 5-ammonium valeric acid iodide (AVAI) to chemically stabilize the structure of ...

2019

Atomistic Mechanism of the Nucleation of Methylammonium Lead Iodide Perovskite from Solution

Michael Graetzel, Ursula Röthlisberger, Michele Parrinello, Mohammad Ibrahim Dar, Paramvir Ahlawat

In the ongoing intense quest to increase the performance of perovskite solar cells, optimizing the morphology of perovskite material has become imperative to achieve high power conversion efficiencies. Despite the fact that nucleation plays a key role in c ...

ACS2019

MiMiC: A Novel Framework for Multiscale Modeling in Computational Chemistry

Ursula Röthlisberger, Paolo Carloni, Simone Meloni, Martin Peter Bircher, Viacheslav Bolnykh

We present a flexible and efficient framework for multiscale modeling in computational chemistry (MiMiC). It is based on a multiple-program multiple-data (MPMD) model with loosely coupled programs. Fast data exchange between programs is achieved through th ...

AMER CHEMICAL SOC2019

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

Ruddlesden–Popper Phases of Methylammonium-Based Two-Dimensional Perovskites with 5-Ammonium Valeric Acid AVA2MAn–1PbnI3n+1 with n = 1, 2, and 3

Michael Graetzel, Ursula Röthlisberger, Negar Ashari Astani, Mohammad Ibrahim Dar, Marko Mladenovic, Farzaneh Jahanbakhshi, Anwar Qasem M Alanazi

2019

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

Page 4 sur 15