Modeling Chemical Systems using Cellular Automata provides a practical introduction to an exciting modeling paradigm for complex systems. The book first discusses the nature of scientific inquiry using models and simulations, and then describes the nature of cellular automata models. It then gives detailed descriptions, with examples and exercises, of how cellular automata models can be used in the study of a wide variety chemical, physical, and biochemical phenomena. Topics covered include models of water itself, solution phenomena, solution interactions with stationary systems,...

The pKa of a compound describes its acidity or basicity and, therefore, is one of its most important properties. Its value determines what form of the compound positive ion, negative ion, or neutral species will be present under different circumstances. This is crucial to the action and detection of the compound as a drug, pollutant, or other active chemical agent. In many cases it is desirable to predict pKa values prior to synthesizing a compound, and enough is now known about the salient features that influence a molecule s acidity to make these predictions.
Computational Approaches...

The pK_a of a compound describes its acidity or basicity and, therefore, is one of its most important properties. Its value determines what form of the compound positive ion, negative ion, or neutral species will be present under different circumstances. This is crucial to the action and detection of the compound as a drug, pollutant, or other active chemical agent. In many cases it is desirable to predict pK_a values prior to synthesizing a compound, and enough is now known about the salient features that influence a molecule s acidity to make these predictions....