Mitra's research was focused on physico-chemical and spectroscopic studies of bimolecular systems.[8] He deployed single crystal magnetic anisotropy and Nuclear magnetic resonance spectroscopy for investigating inorganic paramagnetic complexes such as metalloporphyrins and low-symmetry transition metal complexes and his work is reported to have widened our understanding of their electronic structures.[9] His contribution to magnetochemistry is marked by the methodologies he developed to measure single crystal susceptibilities. Working on the magnetic and electronic properties of phthalocynines, metal porphyrins and similar inorganic materials, the team led by him discovered the molecular ferromagnet and elucidated their electronic structures for the first time.[3] He also elucidated a method for the determination of the electronic structures of low symmetry systems utilizing their single crystal magnetic properties, also reported to be a first time discovery. Later in his career, he studied metal enzymes and proteins with regard to their enzyme-substrate interaction, molecular recognition, drug metabolism as well as the catalytic functions of several enzymes. These studies have assisted in resolving problems faced by the researchers on metabolic and catalytic pathways.[3]
Mitra's researches have been documented in over 140 articles published in peer-reviewed journals[10][note 2] and several authors have quoted his work.[11][12] Besides, he has also contributed chapters to seven books authored by others, including Single Crystal Magnetic Study on Ferromagnetic Manganese (II) Phthalocyanine, published by the Defense Technical Information Center in 1982.[13] On the academic front, he established a bioinorganic chemistry laboratory at Tata Institute of Fundamental Research and organised an international conference series on bioinorganic chemistry which is now conducted every four years.[3] He was among the group of scientists who initiated the Modern Trends In Inorganic Chemistry, a bi-annual conference in 1985 and serves as a member of its national advisory committee.[14] He is also associated with a number of journals as their editorial board member and has sat in various committees set up by the Department of Science and Technology, Council of Scientific and Industrial Research and the University Grants Commission of India.[3]
Mitra, S. (1977). "Chemical Applications of Magnetic Anisotropy Studies on Transition Metal Complexes". In S. J. Lippard (ed.). Progress in Inorganic Chemistry. Vol. 22. Hoboken, NJ, USA.: John Wiley & Sons. pp. 309–408b. doi:10.1002/9780470166239.ch3. ISBN9780470166239.
Gregson, A.K.; Martin, R.L.; Mitra, S. (1971). "The magnetic anisotropy and electronic structure of binuclear copper (II) acetate monohydrate". Proceedings of the Royal Society of London A: Mathematical, Physical and Engineering Sciences. 320 (1543): 473–486. Bibcode:1971RSPSA.320..473G. doi:10.1098/rspa.1971.0004. S2CID95396229.
Prasad, Swati; Maiti, Nakul C.; Mazumdar, Shyamalava; Mitra, Samaresh (2002). "Reaction of hydrogen peroxide and peroxidase activity in carboxymethylated cytochrome c: spectroscopic and kinetic studies". Biochimica et Biophysica Acta (BBA) - Protein Structure and Molecular Enzymology. 1596 (1): 63–75. doi:10.1016/S0167-4838(02)00205-4. PMID11983422.
Sau, Apurba Kumar; Currell, Douglas; Mazumdar, Shyamalava; Mitra, Samares (2003). "An NMR and circular dichroism study of the interaction of thiocyanate with human and cross-linked hemoglobin: identification of Lys-α-99 as a possible dissociation linked binding site". Biophysical Chemistry. 106 (3): 233–240. doi:10.1016/S0301-4622(03)00154-6. PMID14556895.
Prasad, Swati; Mitra, Samaresh (2004). "Substrate modulates compound I formation in peroxide shunt pathway of Pseudomonas putida cytochrome P450cam". Biochemical and Biophysical Research Communications. 314 (2): 610–614. doi:10.1016/j.bbrc.2003.12.141. PMID14733951.
Prasad, Swati; Murugan, Rajamanickam; Mitra, Samaresh (2005). "An artificial electron donor supported catalytic cycle of Pseudomonas putida cytochrome P450cam". Biochemical and Biophysical Research Communications. 335 (2): 590–595. doi:10.1016/j.bbrc.2005.07.118. PMID16084834.
Mukherjee, M.; Das, A. S.; Das, D.; Mukherjee, S.; Mitra, S.; Mitra, C. (2007). "Role of peritoneal macrophages and lymphocytes in the development of hypogonadal osteoporosis in an ovariectomized rat model: possible phytoestrogenic efficacy of oil extract of garlic to preserve skeletal health". Phytotherapy Research. 21 (11): 1045–1054. doi:10.1002/ptr.2209. PMID17600860. S2CID26439461.
Mitra Samaresh (2009). "Akshayananda Bose". Biog. Mem. Fell. 36. Indian National Science Academy: 1–10.