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21 papers · 1 filter
Foundations of the ionization potential condition for localized electron removal in density functional theory
Guy Ohad, María Camarasa-Gómez, Jeffrey B. Neaton +3
Optimal tuning of functional parameters in density functional theory approximations, based on enforcing the ionization potential theorem, has emerged as the method of choice for th…
Scattering of CO from Vacant-MoSe with O Adsorbates: Is CO Formed?
Raúl Bombín, Ricardo Díez Muiño, J. Iñaki Juaristi +1
Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO…
Strong-field effects in the photo-induced dissociation of the hydrogen molecule on a silver nanoshell
Natalia E. Koval, J. Iñaki Juaristi, Maite Alducin
Plasmonic catalysis is a rapidly growing field of research, both from experimental and computational perspectives. Experimental observations demonstrate an enhanced dissociation ra…
Excimer Formation in Zinc-phthalocyanine Revealed using Ultrafast Electron Diffraction
Sebastian Hammer, Tristan L. Britt, Laurenz Kremeyer +4
The formation of excited dimer states, so called excimers, is an important phenomenon in many organic molecular semiconductors. In contrast to Frenkel exciton-polaron excited state…
Photoionization and core resonances from range-separated density-functional theory: General formalism and example of the beryllium atom
Karno Schwinn, Felipe Zapata, Antoine Levitt +3
We explore the merits of linear-response range-separated time-dependent density-functional theory (TDDFT) for the calculation of photoionization spectra. We consider two variants o…
A Large Starphene Comprising Pentacene Branches
Jan Holec, Beatrice Cogliati, James Lawrence +9
Starphenes are attractive compounds due to their characteristic physicochemical properties that are inherited from acenes, making them interesting compounds for organic electronics…