THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. Volume 23 COVERS LINEAR SCALING METHODS FOR QUANTUM CHEMISTRY, VARIATIONAL TRANSITION STATE THEORY, COARSE GRAIN MODELING OF POLYMERS, SUPPORT VECTOR MACHINES, CONICAL INTERSECTIONS, ANALYSIS OF INFORMATION CONTENT USING SHANNON ENTROPY, AND HISTORICAL INSIGHTS INTO HOW COMPUTING EVOLVED IN THE PHARMACEUTICAL INDUSTRY. FROM REVIEWS OF ...
The comprehensive reference on modern techniques and methods for monitoring and inspecting corrosion Strategic corrosion inspection and monitoring can improve asset management and life cycle assessment and optimize operational budgets. Advances in computer technologies and electronics have led to very efficient tools for monitoring and inspecting corrosion, including impedance spectroscopy, electrical field signatures, acoustic emissions, and ra ...
Hydrothermal Properties of Materials: Experimental Data on Aqueous Phase Equilibria and Solution Properties at Elevated Temperatures and Pressures is designed for any scientists and engineer who deals with hydrothermal investigations and technologies. The book is organized into eight chapters, each dealing with a key physical property of behavior of solutions, so that a reader can obtain information on: hydrothermal experimental methods; availab ...
A comprehensive introduction, examining both macroscopic and microscopic aspects of the subject, the book applies the theory of thermodynamics to a broad range of materials; from metals, ceramics and other inorganic materials to geological materials. Focusing on materials rather than the underlying mathematical concepts of the subject, this book will be ideal for the non-specialist requiring an introduction to the energetics and stability of mat ...
Essentials of Computational Chemistry provides a balanced introduction to this dynamic subject. Suitable for both experimentalists and theorists, a wide range of samples and applications are included drawn from all key areas. The book carefully leads the reader thorough the necessary equations providing information explanations and reasoning where necessary and firmly placing each equation in context. ...
Develop and manage chemical information systems This text provides a comprehensive overview of analyzing chemical problems using computer-aided methods for both newcomers and advanced computer scientists and chemists. In addition to practical how-to information and step-by-step descriptions, this resource includes case studies from Merck & Co., Inc., to further aid your understanding. This guide covers a wide range of cheminformatics topics, inc ...
Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, ...
Presenting a concise, basic introduction to modelling and computational chemistry this text includes relevant introductory material to ensure greater accessibility to the subject. Provides a comprehensive introduction to this evolving and developing field Focuses on MM, MC, and MD with an entire chapter devoted to QSAR and Discovery Chemistry. Includes many real chemical applications combined with worked problems and solutions provided in each c ...
Crystals and Crystal Structures is an introductory text for students and others who need to understand the subject without necessarily becoming crystallographers. Using the book will enable students to read scientific papers and articles describing a crystal structure or use crystallographic databases with confidence and understanding. Reflecting the interdisciplinary nature of the subject the book includes a variety of applications as diverse a ...
