"On the behavior of quantum chemical bond orders in the vicinity of a saddle point on the reaction path" D. K. Maity and S. P. Bhattacharyya, J. Am. Chem. Soc.(Commun), 1990, 112, 3223-3225.
"Mechanism and quantum mechanical tunneling effects on inner hydrogen atom transfer in free base porphyrin: a direct ab-initio dynamics study", D. K. Maity, R. L. Bell and T. N. Truong, J. Am. Chem. Soc. 2000, 122, 897-906.
"Structure, bonding and spectra of cyclic dithia radical cations: a theoretical study", D. K. Maity, J. Am. Chem. Soc. 2002, 124, 8321.
“Instability range of microsolvated multiply charged negative ions: Prediction from detachment energy of stable hydrated clustersâ€, A. K. Pathak, A. K. Samanta, D. K. Maity, T. Mukherjee, and S. K. Ghosh, Phys.Rev.E, 2011, 83, 021112(6).
“Steric Effects on Uranyl Complexation: Synthetic, Structural and Theoretical Studies of Carbamoyl Pyrazole Compounds of the Uranyl(VI) ionâ€, D. Das, S. Kannan, D. K Maity and M. G. B. Drew, Inorg. Chem. 2012, 51, 4869-4876.
“Supramolecular Interaction of Coumarin1 Dye with Cucurbit[7]uril as Host: A Combined Experimental and Theoretical Studyâ€, M. Gupta, D. K. Maity*, M. K. Singh, S. K. Nayak and A. K. Ray, J. Phys. Chem. B, 2012, 116, 5551-5558.
“How much water is needed to ionize formic acid?â€, D. K. Maity*, J. Phys. Chem. A, 2013, 117, 8660-8670.
“Effect of microhydration on dissociation of trifluoroacetic acidâ€, Parvathi K. and D. K. Maity*, J. Phys. Chem. A, 2014, 118, 5443-5453.
“Supramolecular Macrocyclic Pd(II) and Pt(II) Squares and Rectangles with Aryldithiolate Ligands and their Excellent Catalytic Activity in Suzuki C−C Coupling Reactionâ€, K. V. Vivekananda, S. Dey, D. K. Maity*, N. Bhuvanesh, and V. K. Jain, Inorg. Chem. 2015, 54, 10153-10162.
A serendipitous synthesis of 11a-hydroxy-11,11a-dihydrobenzo[e]indeno[2,1-b][1,4]diazepine-10,12-dione derivatives by condensation of 2-aminobenzamides with ninhydrin in water†, R. V. Devi, A. M. Garande, D. K. Maity* and P. M. Bhate, J. Org. Chem. 2016, 81, 1689-1695.