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.
Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
Explores various chemical bond types and interactions between atoms through electrons, emphasizing the significance of understanding these bond characteristics.
Explores modeling multilayer 2D materials, tight-binding models, and electrical conductivity in materials, emphasizing the importance of symmetries and reduced models.
Explores the Thomas-Fermi model in Density Functional Theory, discussing electron-electron interaction approximation and challenges in expressing kinetic energy.
