3 papers · 1 filter
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…
Tunable direct bandgap and optical response in \ch{Mo_{1-x}W_xS2} monolayer alloys: A first-principles investigation
Kevin Ndang Amassa, Jean-Pierre Tchapet Njafa, Anne Justine Etindele +2
This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \ch{Mo_{1-x}W_xS2} alloys, systematically explo…
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…