2 papers
physics.chem-ph2025
A High Throughput Virtual Screening Approach for Identifying Thermally Activated Delayed Fluorescence-Based Emitters
Kritam Thapa, Jennifer I. Jones, Laura E. Ratcliff
Thermally activated delayed fluorescence (TADF) offers the promise of highly efficient organic light emitting diodes (OLEDs), without the heavy metals requirement of the previous g…
physics.chem-ph2021
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems
Martina Stella, Kritam Thapa, Luigi Genovese +1
Despite the variety of available computational approaches, state-of-the-art methods for calculating excitation energies such as time-dependent density functional theory (TDDFT), ar…