الصفحة 1
الصفحة 1
Electron transfer : Mechanisms and applications
Written by one of the top scientists in this field, this is a systematic overview of the fundamental concepts and powerful applications. The author presents the central theories and mechanisms in electron transfer, followed by several systems in nature where this is important, while also covering modern green applications.
Electrochemical Dictionary
The Electrochemical Dictionary provides up-to-date, broad and authoritative coverage of the specific terms most used in electrochemistry and its related fields, including relevant areas of physics and engineering. This modern compendium will be an indispensable source of information for scientists, engineers, and technical staff active in all fields of electrochemistry. The more than 2.770 entries have been written by a distinguished panel of eminent electrochemists. Each entry supplies a clear and precise explanation of the term and provides references to the most useful reviews, books and original papers to enable readers to pursue a deeper understanding if so desired.
Computational Materials Chemistry : Methods and Applications
As a result of the advancements in algorithms and the huge increase in speed of computers over the past decade, electronic structure calculations have evolved into a valuable tool for characterizing surface species and for elucidating the pathways for their formation and reactivity. It is also now possible to calculate, including electric field effects, STM images for surface structures. To date the calculation of such images has been dominated by density functional methods, primarily because the computational cost of - curate wave-function based calculations using either realistic cluster or slab models would be prohibitive. DFT calculations have proven especially valuable for elucidating chemical processes on silicon and other semiconductor surfaces. However, it is also clear that some of the systems to which DFT methods have been applied have large non-dynamical correlation effects, which may not be properly handled by the current generation of Kohn-Sham-based density functionals. For example, our CASSCF calculations on the Si(001)/acetylene system reveal that at some geometries there is extensive 86 configuration mixing. This, in turn, could signal problems for DFT cal- lations on these systems.
