3 papers
Computational discovery of bifunctional organic semiconductors for energy and biosensing
Patrick Sorrel Mvoto Kongo, Steve Cabrel Teguia Kouam, Jean-Pierre Tchapet Njafa +1
The discovery of synthetically accessible organic semiconductors with exceptional performance remains a critical bottleneck in materials science. While these materials offer compel…
From orbital analysis to active learning: an integrated strategy for the accelerated design of TADF emitters
Jean-Pierre Tchapet Njafa, Steve Cabrel Teguia Kouam, Patrick Mvoto Kongo +1
Thermally Activated Delayed Fluorescence (TADF) emitters must satisfy two competing requirements: small singlet-triplet energy gaps for thermal upconversion and sufficient spin-orb…
Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study
Steve Cabrel Teguia Kouam, Jean-Pierre Tchapet Njafa, Raoult Dabou Teukam +3
This study benchmarks the GFN family of semiempirical methods (GFN1-xTB, GFN2-xTB, GFN0-xTB, and GFN-FF) against density functional theory (DFT) for the evaluation of optimized mol…