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 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.
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.
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.
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 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.
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.
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.
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.
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.
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.
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.
