Thomas‐C. Jagau

most cited

A b ini t i o

molecular dynamics of temporary anions using complex absorbing potentials

20 citations · 20 across the 3 of their papers we have counts for

collaborators

3 papers

physics.chem-ph2023

Computing decay widths of autoionizing Rydberg states with complex-variable coupled cluster theory

Joel Creutzberg, Wojciech Skomorowski, Thomas-C. Jagau

We compute autoionization widths of various Rydberg states of neon and dinitrogen by equation-of-motion coupled-cluster theory combined with complex scaling and complex basis funct…

physics.chem-ph2023

Interatomic and intermolecular Coulombic decay rates from equation-of-motion coupled-cluster theory with complex basis functions

Valentina Parravicini, Thomas-C. Jagau

When a vacancy is created in an inner-valence orbital of a dimer of atoms or molecules, the resulting species can undergo interatomic/intermolecular Coulombic decay (ICD): the hole…

physics.chem-ph2022★ 20 cited

$A b ini t i o$ molecular dynamics of temporary anions using complex absorbing potentials

Jerryman A. Gyamfi, Thomas -C. Jagau

Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-energy electrons, is difficult to model with standard quantum-chemical methods because the…

Computing decay widths of autoionizing Rydberg states with complex-variable coupled cluster theory

Interatomic and intermolecular Coulombic decay rates from equation-of-motion coupled-cluster theory with complex basis functions

Ab initio molecular dynamics of temporary anions using complex absorbing potentials

$A b ini t i o$ molecular dynamics of temporary anions using complex absorbing potentials