3 papers
physics.chem-ph2026
Correlation-Driven Singlet--Triplet Inversion and Optical Spectra of N-Substituted Phenalenyls: Insights from PPP-FCI and TDDFT
Medha Rakshit, Alok Shukla
Several researchers have reported an atypical inversion of the lowest singlet () and triplet () excited states in nitrogen-substituted planar hydrocarbons. Contrary t…
cond-mat.mtrl-sci2025
Exciton Basis Description of Ultrafast Triplet Separation in Pentacene-(Tetracene)2-Pentacene Intramolecular Singlet Fission Chromophore
Arifa Nazir, Alok Shukla, Sumit Mazumdar
Precise understanding of the electronic structures of optically dark triplet-triplet multiexcitons that are the intermediate states in singlet fission (SF) continues to be a challe…
cond-mat.str-el2024
Theoretical prediction of a novel Pt3Sn2S2 as a Nonmagnetic Weyl Semimetal in Kagome System
Ravi Trivedi, Seetha Lakshmy, Heera T. Nair +2
We present a detailed theoretical study of Pt3Sn2S2 a layered kagome type material inspired by recent investigation of Co3Sn2S2 reported in [Nature Communication 11, 3985 (2020) wh…