Computational chemistry

Heterogeneous catalysis is a fascinating and complex subject of utmost importance in the present day.

As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist.

These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999, A total ofone hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest ofthe world.

These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999.

A quantitative description of the action of enzymes and other biological systems is both a challenge and a fundamental requirement for further progress in our und- standing of biochemical processes.

This book gathers original contributions from a selected group of distinguished researchers that are actively working in the theory and practical applications of solvent effects and chemical reactions.

At the time when increasing numbers of chemists are being attracted by the fascination of supposedly easy computing and associated colourful imaging, this book appears as a counterpoint.

High-throughput screening and combinatorial chemistry are two of the most potent weapons ever to have been used in the discovery of new drugs.

In the next couple of years the human genome will be fully sequenced.

Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series, 3D QSAR in Drug Design.

Significant progress has been made in the study of three-dimensional quantitative structure-activity relationships (3D QSAR) since the first publication by Richard Cramer in 1988 and the first volume in the series.

Annual Reports in Computational Chemistry, Volume 15, provides timely and critical reviews of important topics in computational chemistry.

This book presents tutorial overviews for many applications of variational methods to molecular modeling.

Gas-Particle and Granular Flow Systems: Coupled Numerical Methods and Applications breaks down complexities, details numerical methods (including basic theory, modeling and techniques in programming), and provides researchers with an introduction and starting point to each of the disciplines involved.

This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations.

Concepts of Mathematical Physics in Chemistry: A Tribute to Frank E.

Physical Chemistry: Concepts and Theory provides a comprehensive overview of physical and theoretical chemistry while focusing on the basic principles that unite the sub-disciplines of the field.

The advancements in society are intertwined with the advancements in science.

Molecular simulation allows researchers unique insight into the structures and interactions at play in fluids.

The cross-fertilization of physico-chemical and mathematical ideas has a long historical tradition.

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.

Advances in Theoretically Interesting Molecules

This title is a revision of Experimental Thermodynamics Volume II, published in 1975, reflecting the significant technological developments and new methods introduced into the study of measurement of thermodynamic quantities.

This textbook covers the scientific basics of molecular bioengineering, a new field where technology meets biology and chemistry, and the fundamental knowledge required for students to understand molecular mechanisms beyond biological phenomena.

Computational Quantum Chemistry removes much of the mystery of modern computer programs for molecular orbital calculations by showing how to develop Excel spreadsheets to perform model calculations and investigate the properties of basis sets.

This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets.

Quantum Chemistry Methods for Oncological Drugs provides a comprehensive reference text for student, researchers, and academic staff across disciplines working in the field of Nanobiotechnology, who need to grasp the unique inter-relationship of the physical, chemical, and biological properties of oncological drugs and their interactions.

Quantum Chemistry Methods for Oncological Drugs provides a comprehensive reference text for student, researchers, and academic staff across disciplines working in the field of Nanobiotechnology, who need to grasp the unique inter-relationship of the physical, chemical, and biological properties of oncological drugs and their interactions.