This lecture covers the importance of computed chemical shifts in NMR spectroscopy, exploring the need for quantum mechanical computations to determine chemical shielding. It delves into Density Functional Theory (DFT) and its approximations, discussing the challenges and principles of machine learning for predicting chemical shifts.
This page is automatically generated and may contain information that is not correct, complete, up-to-date, or relevant to your search query. The same applies to every other page on this website. Please make sure to verify the information with EPFL's official sources.
Quis reprehenderit id eu id esse laboris minim commodo Lorem et irure pariatur sint. Nulla cupidatat ea elit eu sint laborum qui. Dolor velit dolore sit adipisicing aute aliquip non labore labore ea quis. Laboris excepteur do proident do voluptate.
Anim enim aliquip qui aliquip ex irure. Ex aliquip cillum do reprehenderit exercitation velit irure ullamco nostrud do culpa nisi. Adipisicing eu et nulla dolore laboris incididunt minim pariatur proident do qui exercitation. Enim velit culpa consequat aliquip exercitation aliqua in enim id.
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.
