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Impact of Advances in Computing and Communications Technologies on Chemical Science and Technology
The Chemical Sciences Roundtable provides a forum for discussing chemically related issues affecting government, industry and government. The goal is to strengthen the chemical sciences by foster communication among all the important stakeholders. At a recent Roundtable meeting, information technology was identified as an issue of increasing importance to all sectors of the chemical enterprise. This book is the result of a workshop convened to explore this topic.
eBook
Introduction to computational chemistry
Introduction to Computational Chemistry 3rd Edition provides a comprehensive account of the fundamental principles underlying different computational methods. Fully revised and updated throughout to reflect important method developments and improvements since publication of the previous edition, this timely update includes the following significant revisions and new topics:
* Polarizable force fields
* Tight-binding DFT
* More extensive DFT functionals, excited states and time dependent molecular properties
* Accelerated Molecular Dynamics methods
* Tensor decomposition methods
* Cluster analysis
* Reduced scaling and reduced prefactor methods
Additional information is available at: www.wiley.com/go/jensen/computationalchemistry3 [http://www.wiley.com/go/jensen/computationalchemistry3]
eBook
Support vector machine in chemistry
In recent years, the support vector machine (SVM), a new data processing method, has been applied to many fields of chemistry and chemical technology. Compared with some other data processing methods, SVM is especially suitable for solving problems of small sample size, with superior prediction performance. SVM is fast becoming a powerful tool of chemometrics. This book provides a systematic approach to the principles and algorithms of SVM, and demonstrates the application examples of SVM in QSAR/QSPR work, materials and experimental design, phase diagram prediction, modeling for the optimal control of chemical industry, and other branches in chemistry and chemical technology.
eBook
Molecular and supramolecular information processing : from molecular switches to logic systems
Edited by a renowned and much cited chemist, this book covers the whole span of molecular computers that are based on non-biological systems. The contributions by all the major scientists in the field provide an excellent overview of the latest developments in this rapidly expanding area.
A must-have for all researchers working on this very hot topic.
Perfectly complements Biomolecular Information Processing, also by Prof. Katz, and available as a two-volume set.
eBook
Reviews in computational chemistry
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 SERIES \"Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry.\" -JOURNAL OF MOLECULAR GRAPHICS AND MODELLING \"One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general).\" -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
eBook
Computational quantum chemistry: an interactive guide to basis set theory
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. Using the book together with the CD-ROM provides a unique interactive learning tool. In addition, because of the integration of theory with working examples on the CD-ROM, the reader can apply advanced features available in the spreadsheet to other applications in chemistry, physics, and a variety of disciplines that require the solution of differential equations.This book and CD-ROM makes a valuable companion for instructors, course designers, and students. It is suitable for direct applications in practical courses in theoretical chemistry and atomic physics, as well as for teaching advanced features of Excel in IT courses.
eBook