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cond-mat.mtrl-sci2026
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…
cond-mat.mtrl-sci2025
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…