25 citations · 55 across the 6 of their papers we have counts for
6 papers
Effect of Charge and Solvation Shell on Non-Radiative Decay Processes in s-Block Cationic Metal Ion Water Clusters
Ravi Kumar, Aryya Ghosh, Nayana Vaval
A molecular cluster's inner valence ionized state undergoes autoionization, which is nonlocal by nature. In a molecular system, when the inner valence's ionization potential (IP) i…
Decay Processes in Cationic Alkali Metals in Microsolvated Clusters: A Complex Absorbing Potential Based Equation-of-Motion Coupled Cluster Investigation
Ravi Kumar, Aryya Ghosh, Nayana Vaval
We have employed the highly accurate complex absorbing potential based ionization potential equation-of-motion coupled cluster singles and doubles (CAP-IP-EOM-CCSD) method to study…
Calculation of hyperfine structure constants of small molecules using Z-vector method in the relativistic coupled-cluster framework
Sudip Sasmal, Kaushik Talukdar, Malaya K. Nayak +2
The Z-vector method in the relativistic coupled-cluster framework is employed to calculate the parallel and perpendicular components of the magnetic hyperfine structure constant of…
Relativistic equation-of-motion coupled-cluster method for the ionization problem: Application to molecules
Himadri Pathak, Sudip Sasmal, Malaya K. Nayak +2
We report the implementation of 4-component spinor relativistic equation-of-motion coupledcluster method within the single- and double- excitation approximation to calculate ioniza…
Electron Attachment to DNA and RNA Nucleobases: An EOMCC Investigation
Chintya Kumar Dutta, Turbasu Sengupta, Nayana Vaval +1
We report a benchmark theoretical investigation of both adiabatic and vertical electron affinities of five DNA and RNA nucleobases: adenine, guanine, cytosine, thymine and uracil u…
Relativistic equation-of-motion coupled-cluster method for the double ionization potentials of the closed-shell atoms
Himadri Pathak, Aryya Ghosh, B. K. Sahoo +3
We report the general implementation of the relativistic equation-of-motion coupled-cluster method to calculate double ionization spectra (DI-EOMCC) of atomic and molecular systems…