24 citations · 25 across the 8 of their papers we have counts for
5 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…
Data-Driven Design Rules for TADF Emitters from a High-Throughput Screening of 747 Molecules
Jean-Pierre Tchapet Njafa, Elvira Vanelle Kameni Tcheuffa, Aissatou Maghame Foumkpou +1
TADF emitter performance depends on both thermodynamic and kinetic factors. We analyze 747 experimentally known TADF molecules computationally to extract quantitative design guidel…
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…
Advancing excited-state simulations for TADF emitters: An eXtended Tight-Binding framework for high-throughput screening and design
Jean-Pierre Tchapet Njafa, Aissatou Maghame, Elvira Vanelle Kameni Tcheuffa +1
We present a computationally efficient framework for predicting the excited-state properties of thermally activated delayed fluorescence (TADF) emitters, integrating extended tight…