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 Quantum Dynamics Study of the Ultrafast Relaxation in a Prototypical Cu(I)-Phenanthroline
TL;DR: These first-principles quantum dynamics simulations, in conjunction with recent experiments, allow us to clearly resolve the mechanistic details of the ultrafast dynamics within [Cu(dmp)2](+), which have been disputed in the literature.
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pKa Estimation of Ruthenium(II)-Arene PTA Complexes and their Hydrolysis Products via a DFT/Continuum Electrostatics Approach
TL;DR: In this paper, a combined functional theory/continuum electrostatics approach was used to estimate the pKa values of metal-based compds and their hydrolysis products using 31P NMR spectroscopy.
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Canonical Adiabatic Free Energy Sampling (CAFES): A Novel Method for the Exploration of Free Energy Surfaces
TL;DR: The canonical adiabatic free energy sampling (CAFES) method as mentioned in this paper allows for the efficient exploration of the free energy surface of a subsystem embedded in an environment (E) using mol. dynamics simulations.
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A QM/MM Investigation of Thymine Dimer Radical Anion Splitting Catalyzed by DNA Photolyase
TL;DR: This work investigates the repair reaction of the thymine dimer by means of hybrid quantum mechanical/molecular mechanical dynamics simulations based on the X-ray structure of an enzyme-DNA complex and finds that the splitting mechanism of the cyclobutane ring is asynchronously concerted and is complete within a few picoseconds upon electron uptake.
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Who Activates the Nucleophile in Ribozyme Catalysis? An Answer from the Splicing Mechanism of Group II Introns
TL;DR: A new RNA-specific dissociative mechanism in which the bulk water accepts the nucleophile's proton during its attack on the scissile phosphate is shown, suggesting that the novel reaction path elucidated here might be an evolutionary ancestor of the more efficient two-metal-ion mechanism found in enzymes.