U
Ursula Rothlisberger
Researcher at École Polytechnique Fédérale de Lausanne
Publications - 338
Citations - 24706
Ursula Rothlisberger is an academic researcher from École Polytechnique Fédérale de Lausanne. The author has contributed to research in topics: Density functional theory & Excited state. The author has an hindex of 68, co-authored 322 publications receiving 20418 citations. Previous affiliations of Ursula Rothlisberger include Curtin University & University of Milan.
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A variational definition of electrostatic potential derived charges
Alessandro Laio,Francesco Luigi Gervasio,Joost VandeVondele,Marialore Sulpizi,Ursula Rothlisberger +4 more
TL;DR: Laio et al. as mentioned in this paper derived the analytic dependence of these charges on the quantum charge density and on the atomic positions, which can be exploited for defining interaction potentials between the quantum and the classical subsystems that depend explicitly on the value of the DRESP charges.
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Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur.
TL;DR: A DCACP for sulfur is calibrated in combination with the widely used Generalized Gradient Approximation BLYP, thereby augmenting the existing library of DCACPs for the first- and second-row elements H, C, N, O, and rare gases.
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Ditantalum Hydride Complexes with Bridging (2,6-iPr2C6H3)NSiHPh Silanimine Ligands Resulting from PhSiH3-Imido Ligand Coupling. A Combined Spectroscopic and Theoretical Investigation
TL;DR: In this paper, the preparation and characterization of two dinuclear tantalum hydride complexes featuring bridging silanimine ligands are reported, and the precursors of these complexes are shown to possess a Si−N single bond.
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Predicting Novel Binding Modes of Agonists to β Adrenergic Receptors Using All-Atom Molecular Dynamics Simulations
TL;DR: Microsecond classical molecular dynamics simulations of β1 and β2 adrenergic receptors bound to the full agonist isoprenaline and in their unliganded form show a novel agonist binding mode that differs from the one found for antagonists in the crystal structures and from the docking poses reported by in silico docking studies performed on rigid receptors.
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Nanoscale Phase Segregation in Supramolecular π-Templating for Hybrid Perovskite Photovoltaics from NMR Crystallography
Michael A. Hope,Toru Nakamura,Toru Nakamura,Paramvir Ahlawat,Aditya Mishra,Manuel Cordova,Farzaneh Jahanbakhshi,Marko Mladenović,Rashmi Runjhun,Rashmi Runjhun,Lena Merten,Alexander Hinderhofer,Brian Carlsen,Dominik J. Kubicki,Renana Gershoni-Poranne,Thomas Schneeberger,Loï C. Carbone,Yuhang Liu,Shaik M. Zakeeruddin,Janusz Lewiński,Anders Hagfeldt,Frank Schreiber,Ursula Rothlisberger,Michael Grätzel,Jovana V. Milić,Lyndon Emsley +25 more
TL;DR: In this article, the authors demonstrate the use of nuclear magnetic resonance (NMR) crystallography in determining the structure of layered hybrid perovskites for a mixed-spacer model composed of 2-phenylethylammonium (PEA+) and 2-(perfluorophenyl)ethylammium (FEA+) moieties, revealing nanoscale phase segregation.