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Temperature-Driven Sequential Modeling for the Prediction of Annual Power Conversion Efficiency Profiles of Organic Photovoltaic Materials: Douala Case Study
Steve Cabrel Teguia Kouam, Rockefeller Rockefeller, Raoult Dabou Teukam +4
Organic photovoltaic (OPV) materials are promising candidates for distributed solar energy in tropical regions, yet existing virtual screening tools report static power conversion…
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…
Validation of Semi-Empirical xTB Methods for High-Throughput Screening of TADF Emitters: A 747-Molecule Benchmark Study
Jean-Pierre Tchapet Njafa, Elvira Vanelle Kameni Tcheuffa, Aissatou Maghame +1
Thermally activated delayed fluorescence (TADF) emitters are essential for next-generation, high-efficiency organic light-emitting diodes (OLEDs), yet their rational design is hamp…
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…