Theoretical Chemistry of Unbound Electrons

Project Information

T-CUBE

Grant agreement ID: 851766

DOI

10.3030/851766

Project closed

EC signature date 6 September 2019

Start date 1 June 2020

End date 31 May 2025

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost

€ 1 495 205,00

EU contribution

€ 1 495 205,00

Coordinated by

KATHOLIEKE UNIVERSITEIT LEUVEN
Belgium

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (26)

Resonant Auger Decay in Benzene

Author(s): Nayanthara K. Jayadev, Thomas-C. Jagau, Anna I. Krylov
Published in: The Journal of Physical Chemistry A, Issue 129, 2025, Page(s) 733-743, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.4c07304

Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges

Author(s): Charlotte Titeca, Frank De Proft, Thomas-C. Jagau
Published in: The Journal of Chemical Physics, Issue 157, 2022, Page(s) 214106, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0128503

A spin-flip variant of the second-order approximate coupled-cluster singles and doubles method

Author(s): Garrette Pauley Paran; Cansu Utku; Thomas-Christian Jagau
Published in: Physical Chemistry Chemical Physics, Issue 24, 2022, Page(s) 27146-27156, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d2cp04574e

Ab Initio Investigation of the Auger Spectra of Methane, Ethane, Ethylene, and Acetylene

Author(s): Florian Matz, Jonas Nijssen, Thomas-C. Jagau
Published in: The Journal of Physical Chemistry A, Issue 127, 2023, Page(s) 6147-6158, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.3c01649

$Ab\ initio$ molecular dynamics of temporary anions using complex absorbing potentials

Author(s): Jerryman A. Gyamfi; Thomas-C. Jagau
Published in: The Journal of Physical Chemistry Letters, Issue 13, 2022, Page(s) 8477-8483, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.2c01969

Analytic Evaluation of Nonadiabatic Couplings within the Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method

Author(s): Koushik Chatterjee, Zsuzsanna Koczor-Benda, Xintian Feng, Anna I. Krylov, Thomas-C. Jagau
Published in: Journal of Chemical Theory and Computation, Issue 19, 2023, Page(s) 5821-5834, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c00514

Channel-specific core-valence projectors for determining partial Auger decay widths

Author(s): Thomas Jagau; Florian Matz
Published in: Molecular Physics, Issue 120, 2022, Page(s) e2105270, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2022.2105270

<i>Ab Initio</i> Computation of Auger Decay in Heavy Metals: Zinc about It

Author(s): Anthuan Ferino-Pérez, Thomas-C. Jagau
Published in: The Journal of Physical Chemistry A, Issue 128, 2024, Page(s) 3957-3967, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpca.4c01316

Combining Extrapolated Electron Localization Functions and Berlin’s Binding Functions for the Prediction of Dissociative Electron Attachment

Author(s): Charlotte Titeca, Thomas-Christian Jagau, Frank De Proft
Published in: The Journal of Chemical Physics, Issue 160, 2024, Page(s) 064115/1-11, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.26434/chemrxiv-2023-gprl2-v2

Coupled-cluster treatment of complex open-shell systems: the case of single-molecule magnets

Author(s): Maristella Alessio, Garrette Pauley Paran, Cansu Utku, Andreas Grüneis, Thomas-C. Jagau
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, Page(s) 17028-17041, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4cp01129e

Water-assisted electron capture exceeds photorecombination in biological conditions

Author(s): Axel Molle, Oleg Zatsarinny, Thomas Jagau, Alain Dubois, Nicolas Sisourat
Published in: The Journal of Chemical Physics, Issue 158, 2023, Page(s) 134306, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0138975

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

Author(s): Valentina Parravicini, Thomas-C. Jagau
Published in: The Journal of Chemical Physics, Issue 159, 2023, Page(s) 094112/1-13, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0158374

Theory of electronic resonances: fundamental aspects and recent advances

Author(s): Thomas Jagau
Published in: Chemical Communications, Issue 58, 2022, Page(s) 5205-5224, ISSN 1359-7345
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1cc07090h

A New Strategy to Optimize Complex Absorbing Potentials for the Computation of Resonance Energies and Widths

Author(s): Jerryman A. Gyamfi, Thomas-C. Jagau
Published in: Journal of Chemical Theory and Computation, Issue 20, 2024, Page(s) 1096-1107, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.3c01039

Computational insights into electrochemical cross‐coupling of quaternary borate salts

Author(s): Florian Matz; Arif Music; Dorian Didier; Thomas‐C. Jagau
Published in: Electrochemical Science Advances, Issue 1, 2021, Page(s) e2100032, ISSN 2698-5977
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/elsa.202100032

On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions

Author(s): Garrette Pauley Paran, Cansu Utku, Thomas-Christian Jagau
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, Page(s) 1809-1818, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d3cp05923e

<i>Ab initio</i> treatment of molecular Coster–Kronig decay using complex-scaled equation-of-motion coupled-cluster theory

Author(s): Jan Philipp Drennhaus, Anthuan Ferino-Pérez, Florian Matz, Thomas-C. Jagau
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, Page(s) 23846-23855, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4cp02085e

Complex-variable equation-of-motion coupled-cluster singles and doubles theory with the resolution-of-the-identity approximation

Author(s): Simen Camps, Cansu Utku, Joel Creutzberg, Thomas-C. Jagau
Published in: The Journal of Physical Chemistry A, Issue 129, 2025, Page(s) 4798-4811, ISSN 1520-5215
Publisher: American Chemical Society
DOI: 10.26434/chemrxiv-2025-xm4jc

Photocatalyzed Transition-Metal-Free Oxidative Cross-Coupling Reactions of Tetraorganoborates*.

Author(s): Arif Music; Andreas N. Baumann; Florian Boser; Nicolas Müller; Florian Matz; Thomas Christian Jagau; Dorian Didier
Published in: Chemistry – A European Journal, Issue 27, 2021, Page(s) 4322-4326, ISSN 0947-6539
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202005282

Signatures of s-wave scattering in bound electronic states

Author(s): Robin E. Moorby, Valentina Parravicini, Maristella Alessio, Thomas-C. Jagau
Published in: Physical Chemistry Chemical Physics, Issue 26, 2024, Page(s) 6532-6539, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d4cp00181h

Molecular Auger Decay Rates from Complex-Variable Coupled-Cluster Theory

Author(s): Thomas Jagau; Florian Matz
Published in: The Journal of Chemical Physics, Issue 156, 2022, Page(s) 114117/1-16, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0075646

Quantum-Embedded Equation-of-Motion Coupled-Cluster Approach to Single-Atom Magnets on Surfaces

Author(s): Maristella Alessio, Tobias Schäfer, Thomas Christian Jagau, Andreas Grüneis
Published in: Physical Chemistry Chemical Physics, 2025, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/d5cp01059d

The Auger spectrum of benzene

Author(s): Nayanthara Karippara Jayadev, Anthuan Ferino-Pérez, Florian Matz, Anna I. Krylov, Thomas-Christian Jagau
Published in: The Journal of Chemical Physics, Issue 158, 2023, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/5.0138674

Computing Decay Widths of Autoionizing Rydberg States with Complex-Variable Coupled-Cluster Theory

Author(s): Joel Creutzberg, Wojciech Skomorowski, Thomas-C. Jagau
Published in: The Journal of Physical Chemistry Letters, Issue 14, 2023, Page(s) 10943-10950, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.3c02931

Dissociative Electron Attachment on Metal Surfaces: The Case of HCl^– on Au(111)

Author(s): Robin E. Moorby, Valentina Parravicini, Thomas-C. Jagau, Maristella Alessio
Published in: The Journal of Physical Chemistry C, Issue 128, 2024, Page(s) 15421-15430, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.4c04063

Embedded equation-of-motion coupled-cluster theory for electronic excitation, ionisation, electron attachment, and electronic resonances

Author(s): Valentina Parravicini, Thomas-C. Jagau
Published in: Molecular Physics, Issue 119, 2021, Page(s) e1943029, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2021.1943029

Other (6)

Analysis and optimization of resonance energies and widths using complex absorbing potentials

Author(s): Jerryman A. Gyamfi; Thomas-C. Jagau
Published in: arXiv, 2022, ISSN 2331-8422
Publisher: Cornell University
DOI: 10.48550/arxiv.2211.15629

Complex-variable MP2 theory applied to core-vacant states for the computation of Auger spectra

Author(s): Florian Matz, Jan Philipp Drennhaus, Anthuan Ferino-Pérez, Thomas-Christian Jagau
Published in: arXiv, 2025
Publisher: Cornell University
DOI: 10.48550/arxiv.2505.02810

Benchmarking the GW Approximation Against Coupled- Cluster Theory for 3d Transition Metals

Author(s): Laura Galleni, Daniel Escudero, Thomas-C. Jagau, Michiel van Setten, Maristella Alessio
Published in: ChemRxiv, 2025
Publisher: American Chemical Society (ACS)
DOI: 10.26434/chemrxiv-2025-9c6mn

Coupled-cluster in Density Functional Theory Embedding Applied to Static Polarizabilities in Aqueous Environments

Author(s): Anthuan Ferino-Pérez, Thomas-C. Jagau
Published in: ChemRxiv, 2025
Publisher: American Chemical Society (ACS)
DOI: 10.26434/chemrxiv-2025-xz0t7

Partial Auger Decay Widths from Complex-Valued Density Matrices

Author(s): Florian Matz, Angelos Gkogkos, Thomas Christian Jagau
Published in: arXiv, 2025
Publisher: Cornell University
DOI: 10.48550/arxiv.2501.03362

A combined density functional and coupled-cluster theory study on correlation-bound anions of perfluorinated compounds

Author(s): Charlotte Titeca, Garrette Pauley Paran, Frank De Proft, Thomas-Christian Jagau
Published in: ChemRxiv, 2025
Publisher: American Chemical Society, Royal Sociey of Chemistry
DOI: 10.26434/chemrxiv-2025-8k236

Non-peer reviewed articles (1)

Elektronische Resonanzzustände – warum die Energie komplex sein kann, Trendbericht Theoretische Chemie 2020, Teil 1

Author(s): Thomas-C. Jagau
Published in: Nachrichten aus der Chemie, Issue 68, 2020, Page(s) 50-54, ISSN 1439-9598
Publisher: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/nadc.20204102035

Thesis and dissertations (3)

Theoretical treatment of Auger decay and related processes with non-Hermitian quantum chemistry

Author(s): Florian Matz
Published in: 2024
Publisher: KU Leuven

New variants of the second-order approximate coupled-cluster singles and doubles method

Author(s): Garrette Pauley Paran
Published in: 2024
Publisher: KU Leuven

Environment effects on electronic excitation, ionization and electron attachment

Author(s): Valentina Parravicini
Published in: 2024
Publisher: KU Leuven