Time-dependent quantum study of H(2S) + FO(2Pi) -> OH(2Pi) + F(2P) reaction on the 13A' and 13A" states. - Fahrettin Gogtas; Rukiye Tutuk; Mustafa Kurban (J. Comput. Chem., 2010)

Zinc oxide nanoclusters and their potential application as CH4 and CO2 gas sensors: Insight from DFT and TD-DFT. - Iskender Muz; Mustafa Kurban (J. Comput. Chem., 2022)

Understanding the Capabilities of Molecular Graph Neural Networks in Materials Science Through Multimodal Learning and Physical Context Encoding. - Can Polat; Hasan Kurban; Erchin Serpedin; Mustafa Kurban (CoRR, 2025)

xChemAgents: Agentic AI for Explainable Quantum Chemistry. - Can Polat; Mehmet Tuncel; Hasan Kurban; Erchin Serpedin; Mustafa Kurban (CoRR, 2025)

Beyond Atomic Geometry Representations in Materials Science: A Human-in-the-Loop Multimodal Framework. - Can Polat; Hasan Kurban; Erchin Serpedin; Mustafa Kurban (CoRR, 2025)

Stress-Testing Multimodal Foundation Models for Crystallographic Reasoning. - Can Polat; Hasan Kurban; Erchin Serpedin; Mustafa Kurban (CoRR, 2025)