Pal, A. K., Datta, S. N.* (2014): Quantum Chemical Investigation of Calix[4]arene-Based Radicals with Bis(biphenylene)methyl Linkers as Precursors of Spinglass and Superparamagnets. J. Phys. Chem. C (ACS Publishing), 118, 27599-27610 pp.

Pal, A. K., Bhattacharyya, K., Datta, A.* (2019): Remote Functionalization through Symmetric or Asymmetric Substitutions Control the Pathway of Intermolecular Singlet Fission. J. Chem. Theo. Comput. (ACS Publishing), 15, 5014-5023 pp.

Pal, A. K., Bhattacharyya, K., Datta, A.* (2020): Polymorphism Dependent 9-phosphoanthracene Derivative Exhibiting Thermally Activated Delayed Fluorescence: A Computational Investigation. J. Phys. Chem. A (ACS Publishing), 124, 11025-11037 pp.

Datta, S. N.,* Pal, A. K., Panda, A. (2023): Design of Magnetic Organic Molecules and Organic Magnets: Experiment, Theory and Computation with Application and Recent Advances. Chem. Phys. Impact (Elsevier Publishing) 7, 100379 pp.

Pal, A.K., Datta, A.* (2024): First-principles design of heavy-atom-free singlet oxygen photosensitizers for photodynamic therapy. J. Chem. Phys. (AIP Publishing), 160, 164720 pp.

Sarkar, A.; Pal, A. K.; Kumar, A.; Dasgupta, S.; Kandoth, N.;* Datta, A.;* Datta, A.;* Sen Gupta, S. * (2024) Ancillary Ligand Promoted Charge Transfer in Bis-indole Pyridine Ligand-Based Nickel Complexes. Inorg. Chem. 63, Inorg. Chem. 2024, 63, 43, 20737–20748 pp.

Banerjee, T.; Thawrani, K.; Pal, A. K.; Datta, A.;* Dasgupta, J.;* Ghosh, S.* (2026) Supramolecular Assembly of a Heavy-Atom-Free Highly Efficient Self-Deliverable Photosensitizer for Activable Photodynamic Therapy. Angew. Chem. Int. Ed., e25481. DOI: doi.org/10.1002/anie.202525481.