Reviews in Computational Chemistry, Volume 31
Title | Reviews in Computational Chemistry, Volume 31 PDF eBook |
Author | Abby L. Parrill |
Publisher | John Wiley & Sons |
Total Pages | 368 |
Release | 2018-11-06 |
Genre | Science |
ISBN | 1119518024 |
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 31 include: Lattice-Boltzmann Modeling of Multicomponent Systems: An Introduction Modeling Mechanochemistry from First Principles Mapping Energy Transport Networks in Proteins The Role of Computations in Catalysis The Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics
Reviews in Computational Chemistry
Title | Reviews in Computational Chemistry PDF eBook |
Author | Abby L. Parrill |
Publisher | John Wiley & Sons |
Total Pages | 392 |
Release | 2017-03-16 |
Genre | Science |
ISBN | 1119356040 |
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling. • Provides background and theory, strategies for using the methods correctly, pitfalls to avoid, applications, and references • Contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers and other information that every chemist will find useful • Includes detailed indices on each volume help the reader to quickly discover particular topics • Uses a tutorial manner and non-mathematical style, allowing students and researchers to access computational methods outside their immediate area of expertise
Reviews in Computational Chemistry
Title | Reviews in Computational Chemistry PDF eBook |
Author | Kenny B. Lipkowitz |
Publisher | Wiley-VCH Verlag GmbH |
Total Pages | 414 |
Release | 1995 |
Genre | Chemistry |
ISBN | 9781560819158 |
This volume in computational chemistry includes aspects of: theoretical chemistry, physical chemistry, computer graphics in chemistry, molecular structure, and pharmaceutical chemistry.
Annual Reports in Computational Chemistry
Title | Annual Reports in Computational Chemistry PDF eBook |
Author | |
Publisher | Elsevier |
Total Pages | 436 |
Release | 2015-11-29 |
Genre | Science |
ISBN | 044463682X |
Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists. Quantum chemistry Molecular mechanics Force fields Chemical education and applications in academic and industrial settings
Reviews in Computational Chemistry, Volume 29
Title | Reviews in Computational Chemistry, Volume 29 PDF eBook |
Author | Abby L. Parrill |
Publisher | John Wiley & Sons |
Total Pages | 486 |
Release | 2016-04-11 |
Genre | Science |
ISBN | 1119103932 |
The Reviews in Computational Chemistry series brings together leading authorities in the field to teach the newcomer and update the expert on topics centered on molecular modeling, such as computer-assisted molecular design (CAMD), quantum chemistry, molecular mechanics and dynamics, and quantitative structure-activity relationships (QSAR). This volume, like those prior to it, features chapters by experts in various fields of computational chemistry. Topics in Volume 29 include: Noncovalent Interactions in Density-Functional Theory Long-Range Inter-Particle Interactions: Insights from Molecular Quantum Electrodynamics (QED) Theory Efficient Transition-State Modeling using Molecular Mechanics Force Fields for the Everyday Chemist Machine Learning in Materials Science: Recent Progress and Emerging Applications Discovering New Materials via a priori Crystal Structure Prediction Introduction to Maximally Localized Wannier Functions Methods for a Rapid and Automated Description of Proteins: Protein Structure, Protein Similarity, and Protein Folding
Computational Chemistry Using the PC
Title | Computational Chemistry Using the PC PDF eBook |
Author | Donald W. Rogers |
Publisher | John Wiley & Sons |
Total Pages | 371 |
Release | 2003-10-21 |
Genre | Science |
ISBN | 0471474916 |
Computational Chemistry Using the PC, Third Edition takes the reader from a basic mathematical foundation to beginning research-level calculations, avoiding expensive or elaborate software in favor of PC applications. Geared towards an advanced undergraduate or introductory graduate course, this Third Edition has revised and expanded coverage of molecular mechanics, molecular orbital theory, molecular quantum chemistry, and semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased computer literacy, Computational Chemistry Using the PC, Third Edition gives its readers the tools they need to translate theoretical principles into real computational problems, then proceed to a computed solution. Students of computational chemistry, as well as professionals interested in updating their skills in this fast-moving field, will find this book to be an invaluable resource.
Essentials of Computational Chemistry
Title | Essentials of Computational Chemistry PDF eBook |
Author | Christopher J. Cramer |
Publisher | John Wiley & Sons |
Total Pages | 624 |
Release | 2013-04-29 |
Genre | Science |
ISBN | 1118712277 |
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.