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Researcher
Thomas Jagau
- Disciplines:Quantum chemistry, Radiation and matter
Affiliations
- Quantum Chemistry and Physical Chemistry (Division)
Member
From1 Apr 2020 → Today
Projects
1 - 10 of 14
- Spin-Orbit Coupling for Electronic ResonancesFrom12 Oct 2023 → TodayFunding: Own budget, for example: patrimony, inscription fees, gifts
- Density functional methods for the theoretical modeling of Auger decayFrom9 May 2023 → TodayFunding: Own budget, for example: patrimony, inscription fees, gifts
- Quantum Chemical Design of Molecular MagnetsFrom1 Nov 2022 → TodayFunding: HORIZON.1.2 - Marie Skłodowska-Curie-actions (MSCA)
- Computational investigation of chemical reactions and spectroscopy of unbound electronsFrom1 Oct 2022 → TodayFunding: Fund Recuperation Fiscal Exemption, BOF - projects
- Autoionizing Rydberg states using non-Hermitian quantum chemistryFrom1 Oct 2022 → TodayFunding: BOF - projects
- Density functional theory for unusual electronic structuresFrom1 Oct 2022 → TodayFunding: BOF - doctoral mandates
- Analytical gradients for projection-based quantum embeddingFrom15 Mar 2022 → TodayFunding: Own budget, for example: patrimony, inscription fees, gifts
- Computational and Conceptual Density Functional Theory for Electronic Resonances.From1 Nov 2021 → TodayFunding: FWO fellowships
- Environment-Assisted Electron Capture in Bose-Einstein CondensatesFrom1 Oct 2021 → TodayFunding: FWO junior postdoctoral fellowship
- Theoretical treatment of Auger decay and related processes with non-Hermitian quantum chemistryFrom25 Mar 2021 → TodayFunding: BOF - doctoral mandates
Publications
1 - 10 of 26
- Signatures of s-wave scattering in bound electronic states(2024)
Authors: Maristella Alessio, Thomas Jagau
Pages: 6532 - 6539 - Combining extrapolated electron localization functions and Berlin's binding functions for the prediction of dissociative electron attachment(2024)
Authors: Charlotte Titeca, Thomas Jagau
- A New Strategy to Optimize Complex Absorbing Potentials for the Computation of Resonance Energies and Widths(2024)
Authors: Thomas Jagau
Pages: 1096 - 1107 - On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions(2024)
Authors: Garrette Pauley Paran, Cansu UTKU, Thomas Jagau
- Computing Decay Widths of Autoionizing Rydberg States with Complex-Variable Coupled-Cluster Theory(2023)
Authors: Thomas Jagau
Pages: 10943 - 10950 - Interatomic and intermolecular Coulombic decay rates from equation-of-motion coupled-cluster theory with complex basis functions(2023)
Authors: Thomas Jagau
- Analytic Evaluation of Nonadiabatic Couplings within the Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method(2023)
Authors: Thomas Jagau
Pages: 5821 - 5834 - Ab Initio Investigation of the Auger Spectra of Methane, Ethane, Ethylene, and Acetylene(2023)
Authors: Florian Matz, Thomas Jagau
Pages: 6147 - 6158 - Channel-specific core-valence projectors for determining partial Auger decay widths(2023)
Authors: Florian Matz, Thomas Jagau
- Water-assisted electron capture exceeds photorecombination in biological conditions(2023)
Authors: Axel MOLLE, Thomas Jagau