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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D-RESP: Dynamically Generated Electrostatic Potential Derived Charges from Quantum Mechanics/Molecular Mechanics Simulations
TL;DR: In this paper, a scheme for calcg. electrostatic potential (ESP) derived charges from mixed quantum mechanics/ mol. dynamics simulations is proposed for calculating point charge models.
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Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry
TL;DR: A mixed time-dependent density-functional theory (TDDFT)/classical trajectory surface hopping (SH) study of the photochemical ring opening in oxirane finds that, while one of the lowest two excited states is photochemically relatively inert, excitation into the other excited state leads predominantly to rapid ring opening.
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Trajectory‐Based Nonadiabatic Dynamics with Time‐Dependent Density Functional Theory
TL;DR: An overview of the current methods to address points 1, 2, and 3 and shows how time-dependent density functional theory (TDDFT) and its linear-response extension can be used for point 2).
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Library of dispersion-corrected atom-centered potentials for generalized gradient approximation functionals: Elements H, C, N, O, He, Ne, Ar, and Kr
I-Chun Lin,Maurício D. Coutinho-Neto,Camille Felsenheimer,O. Anatole von Lilienfeld,Ivano Tavernelli,Ursula Rothlisberger +5 more
TL;DR: In this article, analytical dispersion-corrected atom-centered potentials (DCACPs) are presented to improve the description of London dispersion forces within the generalized gradient approximation functionals BLYP, BP, and PBE.
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Sodium cluster ionisation potentials revisited: Higher-resolution measurements for Nax (x<23) and their relation to bonding models
TL;DR: In this paper, the authors used photoionization efficiency measurements obtained for alkali clusters provided impetus for higher-resoln (33 nm) studies, and the new data cover the full range of cluster sizes: Nax, x <23 Methods of assigning ionization potentials are discussed.