Theoretical Chemistry of Unbound Electrons

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

$Ab\ initio$ 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

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

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

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

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

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

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

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

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

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

Ab initio investigation of the Auger spectra of methane, ethane, ethylene, and acetylene

Author(s): Florian Matz; Jonas Nijssen; Thomas Jagau
Published in: ChemRxiv, 2023
Publisher: American Chemical Society
DOI: 10.26434/chemrxiv-2023-xbsr8

Analytic evaluation of non-adiabatic 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: arXiv, 2023
Publisher: Cornell University
DOI: 10.48550/arxiv.2305.11724

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: arXiv, 2023
Publisher: Cornell University
DOI: 10.48550/arxiv.2305.10186

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

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