Molecular Simulation at CECAM: Celebrating 50 Years
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Commemorates 50 years of CECAM and the Berni J. Alder CECAM Prize, covering milestones in computational methods, quantum mechanics, slip motion, and more.
Introduces path integral molecular dynamics and its applications in quantum mechanics, focusing on nuclear quantum effects and their implications for molecular simulations.
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.
Covers theory and practical applications of protein folding simulations using molecular dynamics, focusing on solvent effects and analysis of folding dynamics.
Explores the historical perspective, properties, and applications of X-rays, including diffraction, atomic resolution, and spectral colors of elements.
Summarizes Generalized Gradient Approximations, Meta-GGAs, Hybrid functionals, First-Principles Molecular Dynamics, QM/MM simulations, and important features of Quantum Chemistry calculations.
