1 citations · 1 across the 4 of their papers we have counts for
4 papers
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.…
A reduced-cost two-component relativistic equation-of-motion coupled cluster method for the double electron attachment problem
Sujan Mandal, Tamoghna Mukhopadhyay, Achintya Kumar Dutta
We present a computationally efficient relativistic formulation of the equation-of-motion coupled-cluster (EOM-CC) method for the double electron attachment (DEA) problem. In this…
Role of Native and Zwitterionic Glycine in Electron Attachment to DNA: From Dipole-Bound to Solvent-Bound Doorway States
Ankita Gogoi, Jishnu Narayanan S J, Sujan Mandal +1
Electron attachment to DNA is strongly influenced by its molecular environment, yet the role of amino acids under physiologically relevant conditions remains poorly understood. Her…
A Third-Order Relativistic Algebraic Diagrammatic Construction Method for Double Ionization Potentials: Theory, Implementation, and Benchmark
Sujan Mandal, Achintya Kumar Dutta
We present a relativistic third-order algebraic diagrammatic construction (ADC(3)) approach for calculating double ionization potentials (DIPs). By employing the exact two-componen…