Theoretical Chemistry of Unbound Electrons

Informazioni relative al progetto

T-CUBE

ID dell’accordo di sovvenzione: 851766

DOI

10.3030/851766

Progetto chiuso

Data della firma CE 6 Settembre 2019

Data di avvio 1 Giugno 2020

Data di completamento 31 Maggio 2025

Finanziato da

• EXCELLENT SCIENCE - European Research Council (ERC)

Costo totale

€ 1 495 205,00

Contributo UE

€ 1 495 205,00

Coordinato da

KATHOLIEKE UNIVERSITEIT LEUVEN
Belgium

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Pubblicazioni

Peer reviewed articles (26)

Resonant Auger Decay in Benzene

Autori: Nayanthara K. Jayadev, Thomas-C. Jagau, Anna I. Krylov
Pubblicato in: The Journal of Physical Chemistry A, Numero 129, 2025, Pagina/e 733-743, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.4c07304

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

Autori: Charlotte Titeca, Frank De Proft, Thomas-C. Jagau
Pubblicato in: The Journal of Chemical Physics, Numero 157, 2022, Pagina/e 214106, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0128503

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

Autori: Garrette Pauley Paran; Cansu Utku; Thomas-Christian Jagau
Pubblicato in: Physical Chemistry Chemical Physics, Numero 24, 2022, Pagina/e 27146-27156, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/d2cp04574e

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

Autori: Florian Matz, Jonas Nijssen, Thomas-C. Jagau
Pubblicato in: The Journal of Physical Chemistry A, Numero 127, 2023, Pagina/e 6147-6158, ISSN 1089-5639
Editore: American Chemical Society
DOI: 10.1021/acs.jpca.3c01649

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

Autori: Jerryman A. Gyamfi; Thomas-C. Jagau
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 13, 2022, Pagina/e 8477-8483, ISSN 1948-7185
Editore: 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

Autori: Koushik Chatterjee, Zsuzsanna Koczor-Benda, Xintian Feng, Anna I. Krylov, Thomas-C. Jagau
Pubblicato in: Journal of Chemical Theory and Computation, Numero 19, 2023, Pagina/e 5821-5834, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.3c00514

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

Autori: Thomas Jagau; Florian Matz
Pubblicato in: Molecular Physics, Numero 120, 2022, Pagina/e e2105270, ISSN 0026-8976
Editore: Taylor & Francis
DOI: 10.1080/00268976.2022.2105270

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

Autori: Anthuan Ferino-Pérez, Thomas-C. Jagau
Pubblicato in: The Journal of Physical Chemistry A, Numero 128, 2024, Pagina/e 3957-3967, ISSN 1089-5639
Editore: 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

Autori: Charlotte Titeca, Thomas-Christian Jagau, Frank De Proft
Pubblicato in: The Journal of Chemical Physics, Numero 160, 2024, Pagina/e 064115/1-11, ISSN 0021-9606
Editore: 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

Autori: Maristella Alessio, Garrette Pauley Paran, Cansu Utku, Andreas Grüneis, Thomas-C. Jagau
Pubblicato in: Physical Chemistry Chemical Physics, Numero 26, 2024, Pagina/e 17028-17041, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/d4cp01129e

Water-assisted electron capture exceeds photorecombination in biological conditions

Autori: Axel Molle, Oleg Zatsarinny, Thomas Jagau, Alain Dubois, Nicolas Sisourat
Pubblicato in: The Journal of Chemical Physics, Numero 158, 2023, Pagina/e 134306, ISSN 0021-9606
Editore: 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

Autori: Valentina Parravicini, Thomas-C. Jagau
Pubblicato in: The Journal of Chemical Physics, Numero 159, 2023, Pagina/e 094112/1-13, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0158374

Theory of electronic resonances: fundamental aspects and recent advances

Autori: Thomas Jagau
Pubblicato in: Chemical Communications, Numero 58, 2022, Pagina/e 5205-5224, ISSN 1359-7345
Editore: Royal Society of Chemistry
DOI: 10.1039/d1cc07090h

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

Autori: Jerryman A. Gyamfi, Thomas-C. Jagau
Pubblicato in: Journal of Chemical Theory and Computation, Numero 20, 2024, Pagina/e 1096-1107, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.3c01039

Computational insights into electrochemical cross‐coupling of quaternary borate salts

Autori: Florian Matz; Arif Music; Dorian Didier; Thomas‐C. Jagau
Pubblicato in: Electrochemical Science Advances, Numero 1, 2021, Pagina/e e2100032, ISSN 2698-5977
Editore: 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

Autori: Garrette Pauley Paran, Cansu Utku, Thomas-Christian Jagau
Pubblicato in: Physical Chemistry Chemical Physics, Numero 26, 2024, Pagina/e 1809-1818, ISSN 1463-9076
Editore: 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

Autori: Jan Philipp Drennhaus, Anthuan Ferino-Pérez, Florian Matz, Thomas-C. Jagau
Pubblicato in: Physical Chemistry Chemical Physics, Numero 26, 2024, Pagina/e 23846-23855, ISSN 1463-9076
Editore: 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

Autori: Simen Camps, Cansu Utku, Joel Creutzberg, Thomas-C. Jagau
Pubblicato in: The Journal of Physical Chemistry A, Numero 129, 2025, Pagina/e 4798-4811, ISSN 1520-5215
Editore: American Chemical Society
DOI: 10.26434/chemrxiv-2025-xm4jc

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

Autori: Arif Music; Andreas N. Baumann; Florian Boser; Nicolas Müller; Florian Matz; Thomas Christian Jagau; Dorian Didier
Pubblicato in: Chemistry – A European Journal, Numero 27, 2021, Pagina/e 4322-4326, ISSN 0947-6539
Editore: John Wiley & Sons Ltd.
DOI: 10.1002/chem.202005282

Signatures of s-wave scattering in bound electronic states

Autori: Robin E. Moorby, Valentina Parravicini, Maristella Alessio, Thomas-C. Jagau
Pubblicato in: Physical Chemistry Chemical Physics, Numero 26, 2024, Pagina/e 6532-6539, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/d4cp00181h

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

Autori: Thomas Jagau; Florian Matz
Pubblicato in: The Journal of Chemical Physics, Numero 156, 2022, Pagina/e 114117/1-16, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0075646

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

Autori: Maristella Alessio, Tobias Schäfer, Thomas Christian Jagau, Andreas Grüneis
Pubblicato in: Physical Chemistry Chemical Physics, 2025, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/d5cp01059d

The Auger spectrum of benzene

Autori: Nayanthara Karippara Jayadev, Anthuan Ferino-Pérez, Florian Matz, Anna I. Krylov, Thomas-Christian Jagau
Pubblicato in: The Journal of Chemical Physics, Numero 158, 2023, ISSN 0021-9606
Editore: American Institute of Physics
DOI: 10.1063/5.0138674

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

Autori: Joel Creutzberg, Wojciech Skomorowski, Thomas-C. Jagau
Pubblicato in: The Journal of Physical Chemistry Letters, Numero 14, 2023, Pagina/e 10943-10950, ISSN 1948-7185
Editore: American Chemical Society
DOI: 10.1021/acs.jpclett.3c02931

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

Autori: Robin E. Moorby, Valentina Parravicini, Thomas-C. Jagau, Maristella Alessio
Pubblicato in: The Journal of Physical Chemistry C, Numero 128, 2024, Pagina/e 15421-15430, ISSN 1932-7447
Editore: 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

Autori: Valentina Parravicini, Thomas-C. Jagau
Pubblicato in: Molecular Physics, Numero 119, 2021, Pagina/e e1943029, ISSN 0026-8976
Editore: Taylor & Francis
DOI: 10.1080/00268976.2021.1943029

Other (6)

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

Autori: Jerryman A. Gyamfi; Thomas-C. Jagau
Pubblicato in: arXiv, 2022, ISSN 2331-8422
Editore: Cornell University
DOI: 10.48550/arxiv.2211.15629

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

Autori: Florian Matz, Jan Philipp Drennhaus, Anthuan Ferino-Pérez, Thomas-Christian Jagau
Pubblicato in: arXiv, 2025
Editore: Cornell University
DOI: 10.48550/arxiv.2505.02810

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

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

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

Autori: Anthuan Ferino-Pérez, Thomas-C. Jagau
Pubblicato in: ChemRxiv, 2025
Editore: American Chemical Society (ACS)
DOI: 10.26434/chemrxiv-2025-xz0t7

Partial Auger Decay Widths from Complex-Valued Density Matrices

Autori: Florian Matz, Angelos Gkogkos, Thomas Christian Jagau
Pubblicato in: arXiv, 2025
Editore: Cornell University
DOI: 10.48550/arxiv.2501.03362

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

Autori: Charlotte Titeca, Garrette Pauley Paran, Frank De Proft, Thomas-Christian Jagau
Pubblicato in: ChemRxiv, 2025
Editore: 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

Autori: Thomas-C. Jagau
Pubblicato in: Nachrichten aus der Chemie, Numero 68, 2020, Pagina/e 50-54, ISSN 1439-9598
Editore: 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

Autori: Florian Matz
Pubblicato in: 2024
Editore: KU Leuven

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

Autori: Garrette Pauley Paran
Pubblicato in: 2024
Editore: KU Leuven

Environment effects on electronic excitation, ionization and electron attachment

Autori: Valentina Parravicini
Pubblicato in: 2024
Editore: KU Leuven