3 papers
physics.chem-ph2025
The Effect of Aqueous Medium on Nucleobase Shape Resonances: Insights from Microsolvation
Jishnu Narayanan, Divya Tripathi, Idan Haritan +1
We have studied the effect of microhydration on the shape resonances of uracil nucleobase. The resonance parameters were determined using the resonance via Padé approach along with…
physics.chem-ph2025
Effect of Protein Environment on the Shape Resonances of RNA Nucleobases: Insights From a Model System
Sneha Arora, Jishnu Narayanan S J, Idan Haritan +2
In this work, the effect of amino acid environment on the nucleobase-centered anion radical shape resonances is investigated by employing uracil as a model system for pyrimidine ba…
physics.chem-ph2025
An Efficient scaled opposite-spin MP2 method for periodic systems
Idan Haritan, Xiao Wang, Tamar Goldzak
We develop SOS-RILT-MP2, an efficient Gaussian-based periodic scaled opposite-spin second-order Møller-Plesset perturbation theory (SOS-MP2) algorithm that utilizes the resolution-…