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Sujan Mandal on Muck Rack

Sujan Mandal

As seen in: ACS Publications
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Articles

Do Water Molecules Always Stabilize Resonances? Microhydration Effects on Thymine Shape Resonances Click to copy article link Article link copied!

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By Ankita Gogoi, Madhubani Mukherjee, Sujan Mandal
| ACS Publications
Abstract Click to copy section linkSection link copied! We investigate microhydration effects on the three low-lying π* shape resonances of thymine using the Resonance via Padé approach in combination with the EA-EOM-DLPNO-CCSD method. For isolated thymine, the calculated resonance positions are benchmarked against projected CAP-EA-EOM-CCSD calculations and compared with available theoretical and experimental data.
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