Research Topic
Computational investigation of reactivity and electronic structure of the transition metal complexes involved in dinitrogen activation process
Supervisor
- Professor Vera Krewald (Technical University of Darmstadt)
Thesis Abstract
Dinitrogen (N₂) activation remains a fundamental process to understand, both because N₂ is an inexhaustible atmospheric resource and because of its central importance in the chemical transformation to ammonia, a critical fertilizer feedstock. The widely used Haber-Bosch process, while transformative for global agriculture, consumes approximately 2% of total world energy. Molecular complexes have therefore been at the forefront of efforts to achieve N₂ activation and functionalization under milder conditions, offering a potential pathway toward more sustainable nitrogen fixation chemistry. My Ph.D. thesis is focused on understanding the reactivity patterns of bimetallic transition-metal systems because of their ability to cooperatively engage and weaken the N₂ triple bond through synergistic metal-N₂ interactions, and aims to establish designing principles using quantum chemistry tools for more effective dinitrogen activation systems.
Publications
- Wang, Y.; Singh, S. ; Meyer, A.; Dechert, S.; Gupta, S. K.; Demeshko, S.; Krewald, V.; Meyer, F. Severely Bent Dinitrogen Bridging in Highly Preorganized Dinuclear Cobalt Complexes Featuring an Intricate Electronic Structure JACS Au, 5(7), 3104–3114. doi.org/10.1021/jacsau.5c00129 , 2025
Conference Presentations
- International Conference on Coordination Chemistry (ICCC): Flash Oral Contribution Denmark, July 2026
- Catalysis Summer School: Poster Contribution Italy, July 2026
- Symposium of Theoretical Chemistry (STC), Exploring Energy Landscapes: Poster Contribution Berlin, September 2025
- 7th Quantum Bio-Inorganic Chemistry (QBIC): Poster Contribution Berlin, August 2025
- KPPS Seminar: Oral Contribution Vienna, July 2025
- Symposium of Theoretical Chemistry (STC), Next Generation: Poster Contribution Berlin, August 2024
- Summer School, Electronic Structure and Spectroscopy of Transition Metal Complexes Mülheim, July 2024
Scientific Awards
- 3-month research internship grant at ETH Zürich: Erasmus Worldwide Internship Program