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physics.chem-ph2026
Do Water Molecules Always Stabilize Resonances? Microhydration Effects on Thymine Shape Resonances
Sujan Mandal, Jishnu Narayanan S J, Ankita Gogoi +3
We investigate microhydration effects on the three low-lying π* shape resonances of thymine using the Resonance via Padé approach in combination with the DLPNO-EA-EOM-CCSD method.…
physics.chem-ph2026
The Effect of Base-Pairing on the Shape Resonances of Nucleobases
Jishnu Narayanan S J, Divya Tripathi, Idan Haritan +3
In this work, we have studied the effect of base-pairing on the shape resonances of guanine and cytosine nucleobases. Among the seven π* resonances we identified in the guanine-cyt…