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Discusses metal carbonyls and their applications in catalysis and chemical reactions, including the introduction of metal carbines and their significance in synthetic chemistry.
Explores Car-Parrinello molecular dynamics, a unified approach combining molecular dynamics and density-functional theory for simulating various systems, with a focus on historical background, technical details, and challenges in atomistic simulations.
Explores quantum chemistry applications, emphasizing the role of electron density in predicting chemical properties and addressing challenges in catalyst design, solar energy conversion, and drug synthesis.
