3 papers
physics.chem-ph2025
Enhancing NMR Shielding Predictions of Atoms-in-Molecules Machine Learning Models with Neighborhood-Informed Representations
Surajit Das, Raghunathan Ramakrishnan
Accurate prediction of nuclear magnetic resonance (NMR) shielding with machine learning (ML) models remains a central challenge for data-driven spectroscopy. We present atomic vari…
physics.chem-ph2025
Machine-Learned Potentials for Solvation Modeling
Roopshree Banchode, Surajit Das, Shampa Raghunathan +1
Solvent environments play a central role in determining molecular structure, energetics, reactivity, and interfacial phenomena. However, modeling solvation from first principles re…
physics.chem-ph2025
Unlocking Inverted Singlet-Triplet Gap in Alternant Hydrocarbons with Heteroatoms
Atreyee Majumdar, Surajit Das, Raghunathan Ramakrishnan
Fifth-generation organic light-emitting diodes exhibit delayed fluorescence even at low temperatures, enabled by exothermic reverse intersystem crossing from a negative singlet-tri…