2 papers
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 Ï* shape resonances of thymine using the Resonance via Padé approach in combination with the DLPNO-EA-EOM-CCSD method…
physics.chem-ph2025
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…