Classical and Quantum Molecular Dynamics in NMR Spectra by Sławomir Szymański English | PDF,EPUB | 2018 | 405 Pages | ISBN : 3319907808 | 13.79 MB
The book provides a detailed account of how condensed-phase molecular dynamics are reflected in the line shapes of NMR spectra. The theories establishing connections between random, time-dependent molecular processes and lineshape effects are exposed in depth. Special emphasis is placed on the theoretical aspects, involving in particular intermolecular processes in solution, and molecular symmetry issues. The Liouville super-operator formalism is briefly introduced and used wherever it is beneficial for the transparency of presentation. The proposed formal descriptions of the discussed problems are sufficiently detailed to be implemented on a computer. Practical applications of the theory in solid- and liquid-phase studies are illustrated with appropriate experimental examples, exposing the potential of the lineshape method in elucidating molecular dynamics.
The Art of Molecular Dynamics Simulation by D. C. Rapaport (Repost) Publisher: Cambridge University Press; 2 edition (April 19, 2004) | ISBN: 0521825687 | Pages: 564 | PDF | 7 MB
In this Second Edition an extensive series of detailed case studies introduces the reader to solutions to a variety of problems connected with the way molecular interactions and motions determine the properties of matter. The methods are widely used in studying phenomena involving everything from the simplest of liquids to highly complex molecules such as proteins. In addition to a significant amount of new material, this edition features completely rewritten software.