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physics.chem-ph2026
Assessing excited-state geometry optimization strategies for adiabatic photophysical energies
Amrita Bera, Atreyee Majumdar, Raghunathan Ramakrishnan
Accurate prediction of adiabatic - excited-state energies is crucial for modeling molecular photophysical processes. Here, we benchmark computational strategies for evaluatin…
physics.chem-ph2026
A Chemical Space Perspective on Diastereomeric Barriers in Alkylperoxy-to-Hydroperoxyalkyl Isomerization
Raghunathan Ramakrishnan
Low-temperature hydrocarbon autooxidation involves radical intermediates whose reactivity depends not only on the stereochemistry of the intermediates themselves, but also on that…