23 citations · 23 across the 4 of their papers we have counts for
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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.…
Reduced-Cost Four-Component Relativistic Double Ionization Potential Equation-of-Motion Coupled-Cluster Approaches with 4-Hole--2-Particle Excitations and Three-Body Clusters
Tamoghna Mukhopadhyay, Madhubani Mukherjee, Karthik Gururangan +2
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with 4-hole--2-particle (4-2) excitations on top of the CC with singles, doubles, a…
Shape resonance induced electron attachment to Cytosine: The effect of aqueous media
Pooja Verma, Madhubani Mukherjee, Achintya Kumar Dutta
We have investigated the impact of microsolvation on the shape resonance states of nucleobases, taking cytosine as a case study. To characterize the resonance position and decay wi…
Water mediated Electron Attachment to Nucleobases: Surface-bound vs Bulk Solvated Electrons
Madhubani Mukherjee, Divya Tripathi, Achintya Kumar Dutta
We have investigated the electron attachment dynamics of uracil in water using accurate wave-function and QM/MM methods. The initial electron attached state is found to be localize…