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physics.chem-ph2022
Variational Density Functional Calculations of Excited States: Conical Intersection and Avoided Crossing in Ethylene Bond Twisting
Yorick L. A. Schmerwitz, Aleksei V. Ivanov, Elvar Ö. Jónsson +2
Theoretical studies of photochemical processes require a description of the energy surfaces of excited electronic states, especially near degeneracies, where transitions between st…
physics.chem-ph2022
Simulations of the Electrochemical Oxidation of Pt Nanoparticles of Various Shapes
Björn Kirchhoff, Christoph Jung, Hannes Jónsson +2
The activity and stability of a platinum nanoparticle (NP) is not only affected by its size but additionally depends on its shape. To this end, simulations can identify structure-p…