Exploring New Algorithms for Molecular Vibrational Spectroscopy Using Physics-Informed Program Synthesis - Acheson, Kyle; Habershon, Scott (Journal of chemical theory and computation, 2025)
Keywords: Algorithms; Chemical synthesis; Exact solutions; Nitrogen dioxide; Operators (mathematics); Quantum chemistry; Representations; Schrodinger equation; Spectroscopy and Excited States; Triatomic molecules; Vibrational spectra