3 papers
cond-mat.mtrl-sci2024
Dissociative Electron Attachment on Metal Surfaces: The Case of HCl on Au(111)
Robin E. Moorby, Valentina Parravicini, Thomas-C. Jagau +1
The transfer of charges, including electrons and holes, is a key step in heterogeneous catalysis, taking part in the reduction and oxidation of adsorbate species on catalyst surfac…
physics.chem-ph2024
Signatures of s-wave scattering in bound electronic states
Robin E. Moorby, Valentina Parravicini, Maristella Alessio +1
We compute EOM-EA-CCSD and EOM-EA-CCSDT potential energy curves and one-electron properties of several anions at bond lengths close to where these states become unbound. In the pot…
physics.chem-ph2021
Embedded equation-of-motion coupled-cluster theory for electronic excitation, ionization, electron attachment, and electronic resonances
Valentina Parravicini, Thomas-C. Jagau
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as w…