Dr Narasimhan has made significant contribution in the area of chemical physics, especially quantum-mechanical interpretation of magnetic resonance data for the study of molecular structure and properties. He has also contributed to the study of principles of chemical bonding, conformation, chemical reactivity as well as electrical and magnetic properties of simple and complex molecules using molecular orbital and valence bond theoretical methods. His contributions in these areas have led to the ushering in the era of 'Computer Chemistry' in India. He has combined his theoretical abilites with experimental skills, as evidenced by his indigenous fabrication of a number of spectrometers needed in his work. Prof. Narasimhan has established an active and composite research group which draws workers from both Chemistry and Physics Department.