About
Dipayan Datta is Assistant Professor of Chemistry and Biochemistry at Ohio University, leading the Quantum Molecular Theory Group. His research develops quantum-mechanics methods to simulate molecular electronic structure and chemical processes.
Current projects include excited state dynamics simulations, catalysis in solution environments, and non-covalent interaction quantification. The group creates high-performance computing algorithms for CPU-GPU platforms enabling large-scale quantum chemistry simulations.
Datta's methodological work includes coupled-cluster implementations for heterogeneous architectures and spin-adapted open-shell theories. Applications span materials science, biochemistry, and energy research.
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