From the 1 of 22 linked papers with an AI index.
22 papers
Core-excited and shape-type resonances in the micro-solvated Uracil: A CASSCF study
Sneha Arora, Achintya Kumar Dutta
The study uses CASSCF and the Resonance via Padé method to examine how micro‑solvation with glycine alters shape and core‑excited electron resonances in uracil, showing that explic…
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…
Relativistic Exact-Two-Component Core-Valence-Separated Algebraic Diagrammatic Construction Theory For Near L-edge X-ray Absorption Spectra
Somesh Chamoli, Sudipta Chakraborty, Xubo Wang +1
We present an efficient implementation of the second-order two-component relativistic core-valence-separated algebraic diagrammatic construction method (CVS-ADC(2)) for core-excita…
Efficient Implementation of Relativistic Coupled Cluster Linear Response Theory in Combination with Perturbation Sensitive Natural Spinors and Cholesky Decomposition Treatment of Two-electron Integrals
Sudipta Chakraborty, Muskan Begom, Xubo Wang +1
We present an efficient implementation of the low-cost linear-response coupled-cluster singles and doubles (LR-CCSD) method for computing static and frequency-dependent polarizabil…
Electron Attachment Induced Shape Resonances in AT Base Pairs
Sneha Arora, Jishnu Narayanan SJ, Achintya Kumar Dutta
In this work, we investigated the influence of base pairing and Ï-Ï stacking interactions on electron attachment induced shape resonances in the adenine-thymine (AT) base pair. R…
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 method for the double electron attachment problem. In this work, the exact…