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157230

⇧ RWTH Aachen ⇧

Recent Publications

All known publications ...
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http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Dissertation / PhD Thesis Steinbach, P.RWTH* ; Bannwarth, C. N. (Thesis advisor)RWTH* ; Lüchow, A. (Thesis advisor)RWTH*
Accelerating fundamental components of a quantum chemical multilevel workflow by means of GPU offloading
Aachen : RWTH Aachen University 1 Online-Ressource : Illustrationen (2026) [10.18154/RWTH-2026-03261]2026 = Dissertation, Rheinisch-Westfälische Technische Hochschule Aachen, 2026     Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Ghosh, B. ; Iglhaut, M. ; Babushkina, D.RWTH* ; Pauls, M.RWTH* ; Bannwarth, C. N. (Corresponding author)RWTH* ; Bach, T. (Corresponding author)
Photochemical Deracemization of Chromanes and its Application to the Synthesis of Enantiopure Bioactive Compounds
Angewandte Chemie / International edition 65(5), e21436 (2025) [10.1002/anie.202521436]2025     Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Ghosh, B. ; Iglhaut, M. ; Babushkina, D.RWTH* ; Pauls, M.RWTH* ; Bannwarth, C. N. (Corresponding author)RWTH* ; Bach, T. (Corresponding author)
Photochemical Deracemization of Chromanes and its Application to the Synthesis of Enantiopure Bioactive Compounds
Angewandte Chemie (2025) [10.1002/ange.202521436]2025     Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Becker, T.RWTH* ; Takeuchi, K. ; Süßmuth, C.RWTH* ; Boekhoff, F.RWTH* ; Schäfer, M. A.RWTH* ; Kato, S. ; Hoffmann, A.RWTH* ; Hayashi, T. ; Herres-Pawlis, S. (Corresponding author)RWTH*
All-round talent: unique zinc guanidine catalyst performs efficiently in synthesis and chemical recycling of (bio)polyesters
Advanced science e11260 (2025) [10.1002/advs.202511260]2025     Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article/Contribution to a book Chen, Y.RWTH* ; Bannwarth, C. N. (Corresponding author)RWTH*
An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital Features
Journal of chemical information and modeling 65(17), 9125-9141 (2025) [10.1021/acs.jcim.5c00908] special issue: "Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning"2025   BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Pflaum, N. ; Pauls, M.RWTH* ; Kumar, A. ; Kutta, R. J. ; Nuernberger, P. ; Hauer, J. ; Bannwarth, C. N.RWTH* ; Bach, T. (Corresponding author)
Oxetane Cleavage Pathways in the Excited State: Photochemical Kinetic Resolution as an Approach to Enantiopure Oxetanes
Journal of the American Chemical Society : JACS 147(16), 13893-13904 (2025) [10.1021/jacs.5c02483]2025     Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Pauls, M.RWTH* ; Froitzheim, T. ; Torgashov, A.RWTH* ; Mewes, J.-M. ; Grimme, S. ; Bannwarth, C. N. (Corresponding author)RWTH*
On the performance of DFT/MRCI for singlet–triplet gaps and emission energies of thermally activated delayed fluorescence molecules
Physical chemistry, chemical physics : PCCP 27(37), 19710-19723 (2025) [10.1039/D5CP01869B]2025   BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Pauls, M.RWTH* ; Kubelka, J. ; Plückhahn, F. ; Bannwarth, C. N. (Corresponding author)RWTH*
An Efficient Exciton Coupling Scheme Based on Simplified Time-Dependent Density Functional Theory
Journal of chemical theory and computation : JCTC 21(14), 7002-7016 (2025) [10.1021/acs.jctc.4c01788]2025   BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Steinbach, P.RWTH* ; Bannwarth, C. N. (Corresponding author)RWTH*
Acceleration of Semiempirical Electronic Structure Theory Calculations on Consumer-Grade GPUs Using Mixed-Precision Density Matrix Purification
Journal of chemical theory and computation : JCTC 21(15), 7335-7351 (2025) [10.1021/acs.jctc.5c00262]2025   BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Katbashev, A. ; Stahn, M. ; Rose, T. ; Alizadeh, V. ; Friede, M. ; Plett, C. ; Steinbach, P.RWTH* ; Ehlert, S. (Corresponding author)
Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding
The journal of physical chemistry / A 129(10), 2667-2682 (2025) [10.1021/acs.jpca.4c08263]2025   BibTeX | EndNote: XML, Text | RIS

All known publications ...
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