Computational chemistry

Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines.

This highly comprehensive handbook provides a substantial advance in the computation of elementary and special functions of mathematics, extending the function coverage of major programming languages well beyond their international standards, including full support for decimal floating-point arithmetic.

This book covers the simulation of evaporating saltwater falling films with and without turbulence wires.

This book offers readers an accessible introduction to the world of multivariate statistics in the life sciences, providing a comprehensive description of the general data analysis paradigm, from exploratory analysis (principal component analysis, self-organizing maps and clustering) to modeling (classification, regression) and validation (including variable selection).

This book discusses the effect of the excitation of rotational, vibrational, and electronic degrees of freedom on the basic electrical properties of molecules and, as a consequence, on molecular optical and transport properties together with reactivity.

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

Modeling Chemical Systems using Cellular Automata provides a practical introduction to an exciting modeling paradigm for complex systems.

Handbook of Powder Technology, Volume 4: Dust Explosions presents the dust explosion problem in general terms and describes how and why dusts explode.

This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition.

This detailed book collects modern and established computer-based methods aimed at addressing the drug discovery challenge from disparate perspectives by exploiting information on ligand-protein recognition.

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.

This volume of High Performance Computing in Science and Engineering is fully dedicated to the final report of KONWIHR, the Bavarian Competence Network for Technical and Scientific High Performance Computing.

Die heutige Computergraphik in ihren vielfältigen Anwendungen zeigt eine Tendenz zu Farbe und Bewegung.

A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions.

Shape detection techniques are an important aspect of computer vision and are used to transform raw image data into the symbolic representations needed for object recognition and location.

Bettina Basel presents experimental conditions which allow to extract the three-spin contribution precisely from experimental multi-spin double electron-electron resonance (DEER) signals.

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.

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.

This book contains the Proceedings of the US-Japan Seminar on Learning Process in Control Systems.

This fourth volume of Advances in Computer Graphics gathers together a selection of the tutorials presented at the EUROGRAPHICS annual conference in Nice, France, Septem- ber 1988.

J.

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

Metabolomics and proteomics allow deep insights into the chemistry and physiology of biological systems.

The book presents select proceedings of Global meet on 'Computational Modelling and Simulation, Recent Innovations, Challenges and Perspectives, 2020.

Meshfree methods are a modern alternative to classical mesh-based discretization techniques such as finite differences or finite element methods.

The first edition of this ground breaking reference work was the most comprehensive reference source available about the key aspects of the satellite applications field.

This book introduces the innovatively advanced crystalline metal oxide catalysts that have multi-catalytic functions on the basis of spatially placed elements in crystal structure.

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

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.

Chemoinformatics is equipped to impact our life in a big way mainly in the fields of chemical, medical and material sciences.

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.

This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry.

This book highlights various aspects of geochemical and geological processes.

Lowe's new edition assumes little mathematical or physical sophistication and emphasizes an understanding of the techniques and results of quantum chemistry.

This book highlights major problems in the statistical analysis of compositions that have been known for over a century, as well as the corresponding solutions that have been put forward by specialists over the past 30 years.

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

This book is intended to provide a treatment of the production, properties and applications of X-rays suitable for undergraduate courses in physics.

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.

While many transportation and city planners, researchers, students, practitioners, and political leaders are familiar with the technical nature and promise of vehicle automation, consensus is not yet often seen on the impact that will result, or the policies and actions that those responsible for transportation systems should take.

1907-66: 3'791'519 1967-71: 1'314'655 (8.

This book highlights various aspects of geochemical and geological processes.

Electric-field-mediated chemistry is an emerging topic that is rapidly growing and fanning out in many directions.

Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials.

The book presents select proceedings of Global meet on 'Computational Modelling and Simulation, Recent Innovations, Challenges and Perspectives, 2020.

This book explores how structure impacts the dynamics of organic molecules in an extensive and impressive range of femtosecond time-resolved experiments that are combined with state-of-the-art theoretical approaches.