5 citations · 9 across the 8 of their papers we have counts for
3 papers · 2 filters
When optimized geometries are not optimal: Implications for inverted singlet-triplet gap predictions
Atreyee Majumdar, Elamathi Selvan Samynathan, Raghunathan Ramakrishnan
Pseudo-Jahn-Teller distortions can substantially alter singlet-triplet gaps, potentially reversing the predicted excited-state ordering in molecules proposed to exhibit inverted si…
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…
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…