Thomas-Christian Jagau (Thomas C Jagau, Thomas Jagau, Thomas-C Jagau)

Publication Activity (10 Years)

Years Active: 2018-2024
Publications (10 Years): 36

Top Topics

Electron Transfer

Density Functional Theory

Gas Chromatography Mass Spectrometry

Top Venues

Physical chemistry chemical physics : PCCP

The Journal of chemical physics

Journal of chemical theory and computation

The journal of physical chemistry letters

This page only lists publications with an associated author ORCID identifier.

Publications

Jerryman A Gyamfi, Thomas-Christian Jagau
A New Strategy to Optimize Complex Absorbing Potentials for the Computation of Resonance Energies and Widths. Journal of chemical theory and computation (2024)
Maristella Alessio, Garrette Pauley Paran, Cansu Utku, Andreas Grüneis, Thomas-Christian Jagau
Coupled-cluster treatment of complex open-shell systems: the case of single-molecule magnets. Physical chemistry chemical physics : PCCP 26 (24) (2024)
Jan Philipp Drennhaus, Anthuan Ferino-Pérez, Florian Matz, Thomas-Christian Jagau
Ab initio treatment of molecular Coster-Kronig decay using complex-scaled equation-of-motion coupled-cluster theory. Physical chemistry chemical physics : PCCP (2024)
Garrette Pauley Paran, Cansu Utku, Thomas-Christian Jagau
On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions. Physical chemistry chemical physics : PCCP 26 (3) (2024)
Anthuan Ferino-Pérez, Thomas-Christian Jagau
Ab Initio Computation of Auger Decay in Heavy Metals: Zinc about It. The journal of physical chemistry. A 128 (20) (2024)
Maristella Alessio, Garrette Pauley Paran, Cansu Utku, Andreas Grüneis, Thomas-Christian Jagau
Coupled-cluster treatment of complex open-shell systems: the case of single-molecule magnets. Physical chemistry chemical physics : PCCP 26 (24) (2024)
Garrette Pauley Paran, Cansu Utku, Thomas-Christian Jagau
On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions. Physical chemistry chemical physics : PCCP 26 (3) (2024)
Anthuan Ferino-Pérez, Thomas-Christian Jagau
Ab Initio Computation of Auger Decay in Heavy Metals: Zinc about It. The journal of physical chemistry. A (2024)
Robin E Moorby, Valentina Parravicini, Maristella Alessio, Thomas-Christian Jagau
Signatures of s-wave scattering in bound electronic states. Physical chemistry chemical physics : PCCP 26 (8) (2024)
Maristella Alessio, Garrette Pauley Paran, Cansu Utku, Andreas Grüneis, Thomas-Christian Jagau
Coupled-cluster treatment of complex open-shell systems: the case of single-molecule magnets. Physical chemistry chemical physics : PCCP (2024)
Garrette Pauley Paran, Cansu Utku, Thomas-Christian Jagau
On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions. Physical chemistry chemical physics : PCCP 26 (3) (2024)
Jan Philipp Drennhaus, Anthuan Ferino-Pérez, Florian Matz, Thomas-Christian Jagau
Ab initio treatment of molecular Coster-Kronig decay using complex-scaled equation-of-motion coupled-cluster theory. Physical chemistry chemical physics : PCCP (2024)
Jerryman A Gyamfi, Thomas-Christian Jagau
A New Strategy to Optimize Complex Absorbing Potentials for the Computation of Resonance Energies and Widths. Journal of chemical theory and computation 20 (3) (2024)
Garrette Pauley Paran, Cansu Utku, Thomas-Christian Jagau
On the performance of second-order approximate coupled-cluster singles and doubles methods for non-valence anions. Physical chemistry chemical physics : PCCP (2024)
Maristella Alessio, Garrette Pauley Paran, Cansu Utku, Andreas Grüneis, Thomas-Christian Jagau
Coupled-cluster treatment of complex open-shell systems: the case of single-molecule magnets. Physical chemistry chemical physics : PCCP 26 (24) (2024)
Robin E Moorby, Valentina Parravicini, Maristella Alessio, Thomas-Christian Jagau
Signatures of s-wave scattering in bound electronic states. Physical chemistry chemical physics : PCCP 26 (8) (2024)
Robin E Moorby, Valentina Parravicini, Maristella Alessio, Thomas-Christian Jagau
Signatures of s-wave scattering in bound electronic states. Physical chemistry chemical physics : PCCP (2024)
Axel Molle, Oleg Zatsarinny, Thomas-Christian Jagau, Alain Dubois, Nicolas Sisourat
Water-assisted electron capture exceeds photorecombination in biological conditions. The Journal of chemical physics 158 (13) (2023)
Joel Creutzberg, Wojciech Skomorowski, Thomas-Christian Jagau
Computing Decay Widths of Autoionizing Rydberg States with Complex-Variable Coupled-Cluster Theory. The journal of physical chemistry letters (2023)
Nayanthara K Jayadev, Anthuan Ferino-Pérez, Florian Matz, Anna I Krylov, Thomas-Christian Jagau
The Auger spectrum of benzene. The Journal of chemical physics 158 (6) (2023)
Koushik Chatterjee, Zsuzsanna Koczor-Benda, Xintian Feng, Anna I Krylov, Thomas-Christian Jagau
Analytic Evaluation of Nonadiabatic Couplings within the Complex Absorbing Potential Equation-of-Motion Coupled-Cluster Method. Journal of chemical theory and computation (2023)
Florian Matz, Jonas Nijssen, Thomas-Christian Jagau
Ab Initio Investigation of the Auger Spectra of Methane, Ethane, Ethylene, and Acetylene. The journal of physical chemistry. A (2023)
Charlotte Titeca, Frank de Proft, Thomas-Christian Jagau
Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges. The Journal of chemical physics 157 (21) (2022)
Jerryman A Gyamfi, Thomas-Christian Jagau
Ab Initio Molecular Dynamics of Temporary Anions Using Complex Absorbing Potentials. The journal of physical chemistry letters 13 (36) (2022)
Thomas-Christian Jagau
Theory of electronic resonances: fundamental aspects and recent advances. Chemical communications (Cambridge, England) 58 (34) (2022)
Garrette Pauley Paran, Cansu Utku, Thomas-Christian Jagau
A spin-flip variant of the second-order approximate coupled-cluster singles and doubles method. Physical chemistry chemical physics : PCCP 24 (44) (2022)
Arif Music, Andreas N Baumann, Florian Boser, Nicolas Müller, Florian Matz, Thomas-Christian Jagau, Dorian Didier
Photocatalyzed Transition-Metal-Free Oxidative Cross-Coupling Reactions of Tetraorganoborates*. Chemistry (Weinheim an der Bergstrasse, Germany) 27 (13) (2021)
Devin A Matthews, Lan Cheng, Michael E Harding, Filippo Lipparini, Stella Stopkowicz, Thomas-Christian Jagau, Péter G Szalay, Jürgen Gauss, John F Stanton
Coupled-cluster techniques for computational chemistry: The CFOUR program package. The Journal of chemical physics 152 (21) (2020)
Arif Music, Andreas N Baumann, Philipp Spieß, Allan Plantefol, Thomas-Christian Jagau, Dorian Didier
Electrochemical Synthesis of Biaryls via Oxidative Intramolecular Coupling of Tetra(hetero)arylborates. Journal of the American Chemical Society 142 (9) (2020)
Andreas N Baumann, Arif Music, Jonas Dechent, Nicolas Müller, Thomas-Christian Jagau, Dorian Didier
Electro-Olefination-A Catalyst Free Stereoconvergent Strategy for the Functionalization of Alkenes. Chemistry (Weinheim an der Bergstrasse, Germany) 26 (38) (2020)
Justin Lyle, Thomas-Christian Jagau, Richard Mabbs
Spectroscopy of temporary anion states: Renner-Teller coupling and electronic autodetachment in copper difluoride anion. Faraday discussions 217 (2019)
Travis H Thompson, Christian Ochsenfeld, Thomas-Christian Jagau
A Schwarz inequality for complex basis function methods in non-Hermitian quantum chemistry. The Journal of chemical physics 151 (18) (2019)
Mario Hernández Vera, Thomas-Christian Jagau
Resolution-of-the-identity approximation for complex-scaled basis functions. The Journal of chemical physics 151 (11) (2019)
Zsuzsanna Benda, Kerstin Rickmeyer, Thomas-Christian Jagau
Structure Optimization of Temporary Anions. Journal of chemical theory and computation 14 (7) (2018)
Zsuzsanna Benda, Thomas-Christian Jagau
Understanding Processes Following Resonant Electron Attachment: Minimum-Energy Crossing Points between Anionic and Neutral Potential Energy Surfaces. Journal of chemical theory and computation 14 (8) (2018)
Zsuzsanna Koczor-Benda, Thomas-Christian Jagau
Locating Exceptional Points on Multidimensional Complex-Valued Potential Energy Surfaces. The journal of physical chemistry letters 9 (24) (2018)