25 citations · 46 across the 4 of their papers we have counts for
4 papers
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…
Density Functional Theory Based Understanding on the Reactivity of N2 Molecule on Aln (n = 2, 3, 13, 30 and 100) Clusters
Bhakti S. Kulkarni, Sailaja Krishnamurty, Sourav Pal
Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clus…