60 citations · 190 across the 5 of their papers we have counts for
5 papers
Best practices for nonadiabatic molecular dynamics simulations
Antonio Prlj, Jack T. Taylor, Jiří Janoš +5
Nonadiabatic molecular dynamics simulations aim to describe the coupled electron-nuclear dynamics of molecules in excited electronic states. These simulations have been applied to…
Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
Léon E. Cigrang, Basile F. E. Curchod, Rebecca A. Ingle +42
Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a spe…
Deciphering the Influence of Ground-State Distributions on the Calculation of Photolysis Observables
Antonio Prlj, Daniel Hollas, Basile F. E. Curchod
Nonadiabatic molecular dynamics offers a powerful tool for studying the photochemistry of molecular systems. Key to any nonadiabatic molecular dynamics simulation is the definition…
Semiclassical Approach to Photophysics Beyond Kasha's Rule and Vibronic Spectroscopy Beyond the Condon Approximation. The Case of Azulene
Antonio Prlj, Tomislav Begušić, Zhan Tong Zhang +7
Azulene is a prototypical molecule with an anomalous fluorescence from the second excited electronic state, thus violating Kasha's rule, and with an emission spectrum that cannot b…
Getting the Right Twist: Influence of Donor-Acceptor Dihedral Angle on Exciton Kinetics and Singlet-Triplet Gap in Deep Blue Thermally Activated Delayed Fluorescence Emitter
Sebastian Weissenseel, Nikita A. Drigo, Liudmila G. Kudriashova +9
Here, a novel deep blue emitter SBABz4 for use in organic light-emitting diodes (OLED) is investigated. The molecular design of the emitter enables thermally activated delayed fluo…