Theoretical Aspects of Dynamics

1 From Full-Quantum to Semi-Classical Dynamics Methods 

The opposite extreme — adopted by biochemists studying extremely large systems such as proteins — is to carry out the dynamics relying on classical mechanics methods only. The energy and first derivatives of the potential-energy surface (i.e., force constants) are computed on-the-fly using force-field methods (i.e., molecular mechanics [MM]) and are passed 

Dynamics Method Fully Quantum Quasi-Classical Trajectory Surface Hop Semi-Classical (Ehrenfest) Molecular Mechanics 

Equation of motion Time-dependent Schrddinger Newton Newton 

Integration of equation of motion Numerical step-by-step Numerical step-by-step Numerical step-by-step 

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Dr. Crabb has updated his review on alkaloids which appeared in Volume 6A of this series. This valuable report includes a timely account of the published work on indole alkaloids. A previous review on the 13C NMR spectroscopy of steroids has been brought up to date by Professor W. B. Smith. The more theoretical aspects of dynamic NMR are covered by Dr. Witanowski and his co-workers. Finally, it is a pleasure to include a review on 119Sn NMR spectroscopy for the first time in this series. 

Many reviews, books, proceedings, and chapters have been published on the topic. Serious LLS users should consult References (1) and (2) and other books, rather than proceedings or articles, as reference materials. In particular, the first monograph on the theoretical aspects of dynamic LLS (6) is highly recommended because it remains as the best source reference. In this article there is concentration on experimental detail. Often, static and dynamic LLS are used separately generally, polymer chemists are more familiar with static LLS and only use dynamic LLS to size particles, whereas polymer physicists are not custom to precise static LLS measurements and sample preparation. This seriously limits their application. This article specially deals with this problem by using several typical examples to show how static and dynamic LLS can be combined to extract more information, such as the characterization of molar mass distribution, estimation of composition distribution of a copolymer, the adsorption/grafting of polymer chains on colloidal particle surfaces, and the self-assembled nanostructure of block copolymers. 

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