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Ab Initio Excited State Properties and Dynamics of a Prototype σ-Bridged-Donor−Acceptor Molecule
American Chemical Society | 2009| -
Ab initio molecular dynamics simulations of the gas-phase reaction of hydroxyl radical with nitrogen dioxide radical
Online Contents | 1998|Contributors: Röthlisberger, Ursula -
Accelerating Rare Reactive Events by Means of a Finite Electronic Temperature
American Chemical Society | 2002| -
Accuracy of Molecular Simulation-Based Predictions of k off Values: A Metadynamics Study
American Chemical Society | 2020| -
Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur
American Chemical Society | 2009| -
Accurate DFT Descriptions for Weak Interactions of Molecules Containing Sulfur
Online Contents | 2009|Contributors: Rothlisberger, Ursula -
Acid-Induced Degradation of Phosphorescent Dopants for OLEDs and Its Application to the Synthesis of Tris-heteroleptic Iridium(III) Bis-cyclometalated Complexes
Online Contents | 2012|Contributors: Rothlisberger, Ursula -
A comparative theoretical study of dipeptide solvation in water
Online Contents | 2006|Contributors: Rothlisberger, Ursula -
A Hamiltonian electrostatic coupling scheme for hybrid Car–Parrinello molecular dynamics simulations
National licenceAmerican Institute of Physics | 2002| -
A Hamiltonian electrostatic coupling scheme for hybrid Car-Parrinello molecular dynamics simulations
Online Contents | 2002|Contributors: Rothlisberger, Ursula -
A Mechanochemical Switch to Control Radical Intermediates
Online Contents | 2014|Contributors: Rothlisberger, Ursula -
A multiple time step algorithm for trajectory surface hopping simulations
American Institute of Physics | 2022|
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