2026
Riya Kayal
Group: Prof. Frank Neese, Max-Planck-Institut für Kohlenforschung
Title of Thesis: Coupled Cluster Studies on Non-covalent Interactions and Aspects of the Evaluation of Matrix Elements for Coupled Cluster Theories
Publications
- Kayal, R.; Baldinelli, L.; Harden, I.; Neese, F.; Bistoni, G. Understanding and Quantifying the Impact of Solute–Solvent van Der Waals Interactions on the Selectivity of
Asymmetric Catalytic Transformations. Chem. Sci. 2025, 16 (6), 2700–2709. https://doi.org/10.1039/d4sc04329d. - Baldinelli, L.; Lerda, S.; Kayal, R.; Neese, F.; Angelis, F. D.; Bistoni, G. Deciphering Asymmetric Induction in Photoredox Catalysis by Chiral Counteranions. ACS Catal. 2025, https://doi.org/10.26434/chemrxiv-2025-dt6qq
- Kanoo, S.; de Pedro Beato, E.; Schulte, T.; Vogelsang, L.; Torkowski, L.; Waldbach, F.; Hartmann, P.; Kayal, R.; Dietz, K.-J.; Ritter, T. Ruthenium-Mediated N-Arylation for DNA-Encoded Libraries. J. Am. Chem. Soc. 2025. https://doi.org/10.1021/jacs.5c11842
- Szenes, K.; Kayal, R.; Sivalingam, K.; Feldmann, R.; Neese, F.; Reiher, M. Efficient Spin-Free Implementation and Evaluation of Multi-Reference Coupled Cluster Methods with Single and Double Excitations. Accepted, 2025. https://doi.org/10.48550/arXiv.2511.03567
- Chakravarti, D.; Hazra, K.; Kayal, R.; Sasmal, S.; Mukherjee, D. Exploration of Interlacing and Avoided Crossings in a Manifold of Potential Energy Curves by a Unitary Group Adapted State Specific Multi-Reference Perturbation Theory (UGA-SSMRPT). J. Chem. Phys. 2021, 155 (1). https://doi.org/10.1063/5.0054731.
