Quantum Chemical Intelligence: New Horizons of Molecular Structure and Reactivity

Dear Colleagues,

Quantum chemical intelligence is revolutionizing the study of molecular structure and reactivity by integrating advanced computational techniques with artificial intelligence. This emerging field leverages quantum chemistry to predict molecular behavior, optimize reaction pathways, and design novel compounds with unprecedented precision. Researchers are exploring machine learning models that enhance quantum chemical calculations, making them more efficient and applicable to complex systems. One key frontier is the development of quantum-chemoinformatics, which combines quantum descriptors with chemoinformatics to accelerate molecular discovery. This approach is particularly valuable in drug design, where predictive models help identify promising candidates while minimizing environmental impact. Additionally, quantum chemical methods are being refined to improve the accuracy of density functional theory (DFT) calculations through and along subtle chemical reactivity conceptualization, addressing challenges such as reaction barriers and electronic properties. Artificial intelligence also plays a crucial role in simulating reactive molecular dynamics, enabling researchers to study chemical transformations at an atomic level with greater speed and accuracy. These advancements are paving the way for breakthroughs in materials science, catalysis, and sustainable chemistry. As quantum chemical intelligence continues to evolve, it promises to unlock new possibilities in molecular engineering and scientific discovery. You are heartily welcome to contribute to this Special Issue!

Dr. Mihai V. Putz
Guest Editor

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