Dr. Madhumita Nath has accumulated rich research and teaching experience across renowned institutions. As a Research Associate at IIT Gandhinagar, she focused on DFT and TDDFT studies of charge-transfer in nanosystems. Earlier, she worked as a Research Fellow at NUS Singapore (2008–2010), where she applied quantum mechanics/molecular mechanics (QM/MM) approaches to photoactive systems. Her postdoctoral research at IISER Mohali involved electronic structure calculations on small clusters and reaction mechanisms. She also served as a Senior Research Fellow at IACS during her Ph.D., gaining hands-on expertise in modeling nonlinear optical molecules. Throughout her career, she has supervised students, collaborated with interdisciplinary teams, and published widely in peer-reviewed journals. 👩🏫🔍💼
Research Focus 🔍
Dr. Madhumita Nath’s research is rooted in theoretical and computational chemistry, with an emphasis on quantum chemical modeling of molecular and nano-material systems. Her focus spans several interdisciplinary areas: nonlinear optical materials, excited-state dynamics, interfacial charge transfer, and electronic properties of low-dimensional materials. She utilizes DFT, TDDFT, and ab initio techniques to investigate the structure-property relationships in molecules and nanostructures. Recent research explores photo-induced processes, optoelectronic materials, and catalytic mechanisms at interfaces. Her work is instrumental in understanding charge transport in organic semiconductors and energy conversion in hybrid systems. Dr. Bhattacharya’s research integrates advanced modeling with real-world applications, contributing significantly to energy materials and nanotechnology. ⚛️🔋🧩
Skills 🏆
Dr. Madhumita Nath possesses a wide array of technical and analytical skills. She is proficient in DFT, TDDFT, MP2, and multireference methods (CASSCF/CASPT2), with expertise in software like Gaussian, VASP, Quantum ESPRESSO, and ORCA. Her programming skills include scripting in Python and Bash for workflow automation. She is adept at modeling excited states, potential energy surfaces, and electronic transitions. She has substantial experience in quantum mechanics/molecular mechanics (QM/MM) simulations, periodic boundary conditions (PBC), and analyzing charge transfer pathways. In addition, she is skilled in teaching undergraduate and graduate-level chemistry, mentoring students, writing research proposals, and scientific communication. Her interdisciplinary skill set bridges theoretical insights with computational modeling for real-world problems. 🧑💻📈🔬