Reflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current methods and applications.

Reflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current methods and applications.

This book documents the latest research into the theory and application of force-fields, semi-empirical molecular orbital, density functional and ab initio calculations, Quantum Mechanical (QM) based modelling, Atoms in Molecules (AIM) approach, and biomolecular dynamics. It also covers theory and application of 2D cheminformatics, QSAR/QSPR, ADME properties of drugs, drug docking/scoring protocols and approaches, topological methodology, and modelling accurate inhibition constants of enzymes. Finally, the book gives the theory and applications of multiscale modelling of proteins and...

Today, we are surrounded by a multitude of different chemicals that are essential components of our everyday life. This book discusses the scientific basis of this issue using epidemiological and experimental in vitro and in vivo data about chemicals targeting the hormonal systems.

The book reviews general issues relating to the mammalian toxicity of insecticides, including target/non-target specificity, nomenclature, and metabolism of insecticides. It then goes on to discuss specific types of insecticides.

FD152 focused on the origins of high catalytic activity observed with gold nanoparticles. The aim is to bring together the catalysis and surface science communities with materials scientists and theoreticians, so that new insights can be gained.

This volume brings together experimentalists and theoreticians working in all areas of physics and chemistry who have an interest in probing and controlling chemical interactions at the quantum resolved level.

Here is the first book to describe the state of the art in the interdisciplinary field of metal phosphonate chemistry, aimed at academic and industrial researchers. 457pp.

This book contains a selection of papers discussing the state-of-the-art research in particulate materials science that were presented at the UK-China Particle Technology Forum III held at Birmingham, UK in 2011.

The aim of this meeting is to bring together experts in complex fluids, ionic systems and soft condensed matter sharing a common interest in charged fluids. The meeting aims to discuss fundamental experimental and theoretical aspects of the physical chemistry of RTILs. Discussions will also examine the state-of- the-art of experimental and theoretical developments regarding thermodynamics, interfacial behaviour, microscopic structure and molecular dynamics of ionic liquids as well as highlighting emerging problems, identifying new research directions. The book aims to maximize the...