Ashima Bajaj

Ashima joined ALGC research group in December 2023 as Eutopia-SIF Postdoctoral fellow with Prof. Frank De Proft. She received her PhD in 2022 from Institute of Nano Science and Technology, INST, IISER Mohali, India under the supervision of Prof. Md. Ehesan Ali. In 2023, she worked as postdoctoral fellow in State University of NewYork, University at Buffalo, NY, US with Prof. Jochen Autschbach.

Ashima’s research interests are primarily focused on the understanding of the electronic structure, chemical and magnetic properties of novel organic and inorganic molecules using a genre of DFT and multireference methods. Few of her research interests include organic molecular magnetism, single molecule electronics, organic spin filters, bonding and magnetic properties of rare-earth elements. Her current research project is focused on automatic identification and characterisation of chemical reaction mechanisms using a combination of conceptual DFT based reactivity descriptors, machine learning and inverse molecular design.

Selected Publications

A. Bajaj, M.E. Ali, Anti-ohmic nanoconductors: myth, reality and promise, Phys. Chem. Chem. Phys. 2023, 25, 9607-9616. doi:10.1039/D3CP00366C

R. Khurana, A. Bajaj, K. R. Shamasundar, M. E. Ali, High-Spin Blatter’s Triradicals, J. Phys. Chem. A 2023, 127, 7802–7810. doi:10.1021/acs.jpca.3c02683

A. Bajaj, R. Khurana and M. E. Ali, Auxiliary Atomic Relay Center Facilitates Enhanced Magnetic Couplings in Blatter’s Radical, J. Phys. Chem. A 2021, 125, 4133–4142. doi: 10.1021/acs.jpca.1c02198

A. Bajaj, R. Khurana and M. E. Ali, Quantum interference and spin filtering effects in photo-responsive single molecule devices, J. Mat. Chem. C  2021, 9, 11242-11251. doi: 10.1039/D1TC02200H

A. Bajaj, P. Kaur, A. Sud, M. Berritta, M. E. Ali, Anomalous effect of quantum interference in organic spin filters, J. Phys. Chem.C 2020, 124, 24361. doi: 10.1021/acs.jpcc.0c08199