An attempt is made in this book to give scientists a detailed working knowledge of the powerful mathematical tools available to aid in data interpretation, especially when con- fronted with large data sets incorporating many parameters.
`Quantum Chemistry [the branch of Computational Chemistry that applies the laws of Quantum Mechanics to chemical systems] is one of the most dynamic fields of contemporary chemistry, providing a solid foundation for all of chemistry, and serving as the basis for practical, computational methodologies with applications in virtually all branches of chemistry .
Much of chemistry, molecular biology, and drug design, are centered around the relationships between chemical structure and measured properties of compounds and polymers, such as viscosity, acidity, solubility, toxicity, enzyme binding, and membrane penetration.
Increasing emphasis on safety, productivity and quality control has provided an impetus to research on better methodologies for fault diagnosis, modeling, identification, control and optimization ofchemical process systems.
Pattern recognition is a child of modern technology; electronics and computers in particular have inspired research and made it possible to develop the subject in a way which would have been impossible otherwise.
The first conference on concomitant infusion chemotherapy and radia- tion therapy was organized with the intention of bringing together some of the investigators who have tested, during the last few years, the hypo- thesis that continuous infusion chemotherapy could modulate the cytotoxic effect of radiation therapy to the point of having a strongly additive, if not synergistic activity on certain malignant tumors.
Computers have been applied to problems in chemistry and the chemical sciences since the dawn of the computer age; however, it is only in the past ten or fifteen years that we have seen the emergence of computational chemistry as a field of research in its own right.
Hybrid Methods of Molecular Modeling is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory.
Chemoinformatics draws upon techniques from many disciplines including computer science, mathematics, computational chemistry and data visualisation to tackle these problems.
"e;Molecular Materials with Specific Interactions: Modeling and Design"e; has a very interdisciplinary character and is intended to provide basic information as well as the details of theory and examples of its application to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.
Hydrogen Bonding - New Insights is an extensive text which takes numerous examples from experimental studies and uses these to illustrate theoretical investigations to allow a greater understanding of hydrogen bonding phenomenon.
Computational Studies of RNA and DNA includes, in an integrated way, modern computational studies of nucleic acids, ranging from advanced electronic structure quantum chemical calculations through explicit solvent molecular dynamics (MD) simulations up to mesoscopic modelling, with the main focus given to the MD field.
Molecular dynamics simulations have become instrumental in replacing our view of proteins as relatively rigid structures with the realization that they were dynamic systems, whose internal motions play a functional role.
This book presents design guidelines and implementation approaches for enterprise safety management system as integrated within enterprise integrated systems.
This contributed volume overviews recently presented approaches for carrying out QSPR/QSAR analysis by using a simplifying molecular input-line entry system (SMILES) to represent the molecular structure.
The role of stereochemistry to elucidate reaction patterns and physico-chemical properties in topical subjects ranging from inorganic to organic chemistry are treated in the fifth and final volume of this series.
Physical Sciences Data, Volume 16: Gaussian Basis Sets for Molecular Calculations provides information pertinent to the Gaussian basis sets, with emphasis on lithium, radon, and important ions.
Chemical vapor sensing arrays have grown in popularity over the past two decades, finding applications for tasks such as process control, environmental monitoring, and medical diagnosis.
Chemical Bonds and Bonds Energy, Second Edition provides information pertinent to the fundamental aspects of contributing bond energy and bond dissociation energy.
The Chemisorptive Bond: Basic Concepts describes the basic concepts of the chemisorptive bond on solid surfaces from the simple analogies with ordinary chemical bonds to the quantum-mechanical approaches.
Diatomic Molecules: Results of Ab Initio Calculations provides the results obtained from quantum-mechanical calculations on the electronic structure of diatomic molecules.
This book builds bridges between two yet separated branches of theoretical and mathematical chemistry: Chemical Graph Theory and Electronic Structure Calculations.
