Read Books Online and Download eBooks, EPub, PDF, Mobi, Kindle, Text Full Free.
New Horizons In Computational Chemistry Software
Download New Horizons In Computational Chemistry Software full books in PDF, epub, and Kindle. Read online New Horizons In Computational Chemistry Software ebook anywhere anytime directly on your device. Fast Download speed and no annoying ads. We cannot guarantee that every ebooks is available!
Book Synopsis New Horizons in Computational Chemistry Software by : Michael Filatov
Download or read book New Horizons in Computational Chemistry Software written by Michael Filatov and published by Springer Nature. This book was released on 2022-07-30 with total page 316 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents the current status of software development in the field of computational and theoretical chemistry and gives an overview of the emerging trends. The challenges of maintaining the legacy codes and their adaptation to the rapidly growing hardware capabilities and the new programming environments are surveyed in a series of topical reviews written by the core developers and maintainers of the popular quantum chemistry and molecular dynamics programs. Special emphasis is given to new computational methodologies and practical aspects of their implementation and application in the computational chemistry codes. Modularity of the computational chemistry software is an emerging concept that enables to bypass the development and maintenance bottleneck of the legacy software and to customize the software using the best available computational procedures implemented in the form of self-contained modules. Perspectives on modular design of the computer programs for modeling molecular electronic structure, non-adiabatic dynamics, kinetics, as well as for data visualization are presented by the researchers actively working in the field of software development and application. This volume is of interest to quantum and computational chemists as well as experimental chemists actively using and developing computational software for their research. Chapters "MLatom 2: An Integrative Platform for Atomistic Machine Learning” and “Evolution of the Automatic Rhodopsin Modeling (ARM) Protocol" are available open access under a CC BY 4.0 License via link.springer.com.
Book Synopsis New Horizons of Computational Science by : Toshikazu Ebisuzaki
Download or read book New Horizons of Computational Science written by Toshikazu Ebisuzaki and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 312 pages. Available in PDF, EPUB and Kindle. Book excerpt: Proceedings of the International Symposium on Supercomputing held in Tokyo, Japan, September 1-3, 1997
Book Synopsis Achievements of the National Plant Genome Initiative and New Horizons in Plant Biology by : National Research Council
Download or read book Achievements of the National Plant Genome Initiative and New Horizons in Plant Biology written by National Research Council and published by National Academies Press. This book was released on 2008-04-20 with total page 183 pages. Available in PDF, EPUB and Kindle. Book excerpt: Life on Earth would be impossible without plants. Humans rely on plants for most clothing, furniture, food, as well as for many pharmaceuticals and other products. Plant genome sciences are essential to understanding how plants function and how to develop desirable plant characteristics. For example, plant genomic science can contribute to the development of plants that are drought-resistant, those that require less fertilizer, and those that are optimized for conversion to fuels such as ethanol and biodiesel. The National Plant Genome Initiative (NPGI) is a unique, cross-agency funding enterprise that has been funding and coordinating plant genome research successfully for nine years. Research breakthroughs from NPGI and the National Science Foundation (NSF) Arabidopsis 2010 Project, such as how the plant immune system controls pathogen defense, demonstrate that the plant genome science community is vibrant and capable of driving technological advancement. This book from the National Research Council concludes that these programs should continue so that applied programs on agriculture, bioenergy, and others will always be built on a strong foundation of fundamental plant biology research.
Book Synopsis Recent Advances in Computational Chemistry Software by : Roger Amos
Download or read book Recent Advances in Computational Chemistry Software written by Roger Amos and published by World Scientific Publishing Company. This book was released on 2010-10 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: There are many chemistry software packages in existence today encompassing a variety of theoretical methods and computational techniques. Many of the programs currently used are well established but evolving constantly and it is believed the time is right to revisit the state of the software in light of major developments in functionality and computer hardware. This book is a reference for computational software, not as a series of user manuals, but as an update on new developments in the major program packages highlighting what is unique to these packages and also fundamental techniques that are common to all.
Book Synopsis Computational Chemistry Methods by : Ponnadurai Ramasami
Download or read book Computational Chemistry Methods written by Ponnadurai Ramasami and published by Walter de Gruyter GmbH & Co KG. This book was released on 2020-08-10 with total page 227 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book reviews a variety of methods in computational chemistry and their applications in different fields of current research. Ab initio methods and regression analyses are discussed with special focus on their application to investigate chemical structures as for example dyes or drug compounds. Further topics are the use of computational methods in the modeling of spectroscopic data or to study reaction mechanisms.
Book Synopsis Electronic Structure Modeling by : Carl Trindle
Download or read book Electronic Structure Modeling written by Carl Trindle and published by CRC Press. This book was released on 2008-05-28 with total page 505 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry, including electronic structure modeling, is a fast and accurate tool for treating large chemically meaningful systems. Unique among current quantum chemistry texts, Electronic Structure Modeling: Connections Between Theory and Software enables nonspecialists to employ computational methods in their own investigations. The t
Book Synopsis Reviews in Computational Chemistry, Volume 5 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 5 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 482 pages. Available in PDF, EPUB and Kindle. Book excerpt: Führende Experten auf dem Gebiet der Computer-Chemie präsentieren in dem fünften Band der erfolgreichen Reihe 'Reviews in Computational Chemistry' die neuesten Entwicklungen. Um den interessierten Chemiker auf dem aktuellen Stand zu halten, ist der Reihe im Anhang eine Liste mit der Software zum Thema beigefügt
Book Synopsis QCMP Program Catalogue by : Quantum Chemistry Program Exchange
Download or read book QCMP Program Catalogue written by Quantum Chemistry Program Exchange and published by . This book was released on 1988 with total page 68 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Reviews in Computational Chemistry, Volume 4 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 4 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume in the series brings together reknowned experts in the field to present the reader with an account of the latest developments in quantum mechanics, molecular dynamics, and the teaching of computational chemistry. There are so many developments in the field of computational chemistry that it is difficult to keep track of them. The series was established to review the high volume of developments in the field. Rather than create a traditional article, each author approaches a topic to enable the reader to understand and solve problems and locate key references quickly. Each article has tutorial value. An updated compendium of software for molecular modeling appears as an appendix as in previous volumes. To the editors' knowledge, this is the most complete listing of sources of software for computational chemistry anywhere.
Book Synopsis Computational Chemistry by : David Young
Download or read book Computational Chemistry written by David Young and published by John Wiley & Sons. This book was released on 2004-04-07 with total page 408 pages. Available in PDF, EPUB and Kindle. Book excerpt: A practical, easily accessible guide for bench-top chemists, thisbook focuses on accurately applying computational chemistrytechniques to everyday chemistry problems. Provides nonmathematical explanations of advanced topics incomputational chemistry. Focuses on when and how to apply different computationaltechniques. Addresses computational chemistry connections to biochemicalsystems and polymers. Provides a prioritized list of methods for attacking difficultcomputational chemistry problems, and compares advantages anddisadvantages of various approximation techniques. Describes how the choice of methods of software affectsrequirements for computer memory and processing time.
Book Synopsis New Horizons in Predictive Drug Metabolism and Pharmacokinetics by : Alan G. E. Wilson
Download or read book New Horizons in Predictive Drug Metabolism and Pharmacokinetics written by Alan G. E. Wilson and published by Royal Society of Chemistry. This book was released on 2015-11-20 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book thoroughly explores the predictive role of drug metabolism and pharmacokinetics in drug discovery and in improving success rates and safety assessments of chemicals.
Book Synopsis Modern Techniques in Computational Chemistry: MOTECC-91 by : E. Clementi
Download or read book Modern Techniques in Computational Chemistry: MOTECC-91 written by E. Clementi and published by Springer Science & Business Media. This book was released on 1991-07-31 with total page 1314 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Computational Chemistry by : Jerzy Leszczynski
Download or read book Computational Chemistry written by Jerzy Leszczynski and published by World Scientific. This book was released on 1999 with total page 326 pages. Available in PDF, EPUB and Kindle. Book excerpt: A presentation of developments in the methodologies and applications of computational chemistry methods. The topics covered include fundamentals and applications of multireference Brillouin-Wigner coupled-cluster theory, and quantum-chemical modelling ofthe interaction of solute and solvent.
Book Synopsis New Horizons in Predictive Toxicology by : Alan G. E. Wilson
Download or read book New Horizons in Predictive Toxicology written by Alan G. E. Wilson and published by Royal Society of Chemistry. This book was released on 2012 with total page 711 pages. Available in PDF, EPUB and Kindle. Book excerpt: The sophistication of modelling and simulation technologies have improved dramatically over the past decade and their applications in toxicity prediction and risk assessment are of critical importance. The integration of predictive toxicology approaches will become increasingly necessary as industrial chemicals advance and as new pharmaceuticals enter the market. In this comprehensive discussion of predictive toxicology and its applications, leading experts express their views on the technologies currently available and the potential for future developments. The book covers a wide range of topics including in silico, in vitro and in vivo approaches that are being used in the safety assessment of chemical substances. It reflects the growing and urgent need to strengthen and improve our ability to predict the safety and risks posed by industrial and pharmaceutical chemicals in humans. The reader will find extensive information on the use of current animal models used for various toxicities and target mediated toxicities. Also discussed are the recent regulatory initiatives to improve the safety assessment of chemicals. The book provides an expert and comprehensive discussion on the current status and future directions of predictive toxicology and its application. The various chapters in the book also reflect the growing need for improvements in our technologies and abilities to predict toxicities of pharmaceutical and industrial chemicals to ensure product safety and protect public health.
Book Synopsis Computational Quantum Chemistry by : Joseph J. W. McDouall
Download or read book Computational Quantum Chemistry written by Joseph J. W. McDouall and published by Royal Society of Chemistry. This book was released on 2013 with total page 291 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Quantum Chemistry presents computational electronic structure theory as practiced in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the conventional chemistry education. This professional reference book provides a comprehensive guide to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five sections, each covering a major aspect of the field and with its own introduction. Molecular properties and relativistic effects are also discussed. An appendix describes software packages and website for further reading to enhance the knowledge gained from the book. Professor McDouall has more than 20 years experience in theoretical chemistry; as a reader at the University of Manchester his research interests include the application of quantum chemical methods to the elucidation of chemical problems and the development and implementation of electronic structure methods that permit the accurate prediction of chemical structures and molecular properties.
Book Synopsis Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map by : Takuro Tsutsumi
Download or read book Ab Initio Molecular Dynamics Analysis Based on Reduced-Dimensionality Reaction Route Map written by Takuro Tsutsumi and published by Springer Nature. This book was released on 2023-12-05 with total page 123 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis proposes useful tools, on-the-fly trajectory mapping method and Reaction Space Projector (ReSPer), to analyze chemical reaction mechanisms by combining the reaction route map and the ab initio molecular dynamics. The key concept for the proposed tools is the Cartesian distance between pairwise molecular structures, and a practical procedure to get the optimal distance is introduced. The on-the-fly trajectory mapping method tracks the distance function between reference structures and molecular structures along the trajectory. Although this method provides fruitful insight into dynamic reaction behaviors, the visualization of reaction routes into a low-dimensional space is still challenging because of the multi-dimensionality. ReSPer successfully constructs a low-dimensional reaction space defined by mathematically-selected principal coordinates representing mutual distance relationships in the full-dimensional space. ReSPer also enables us to project trajectories into the reaction space in the reduced dimension. In this thesis, these methods are applied to several reactions, including bifurcating and photochemical reactions, revealing dynamically-allowed reaction mechanisms. This thesis provides robust and versatile tools to elucidate dynamical reaction routes on the basis of the reduced-dimensionality reaction route map and will help control chemical reaction dynamics and select descriptors for machine learning.
Book Synopsis Theory and Applications of Computational Chemistry by : Clifford Dykstra
Download or read book Theory and Applications of Computational Chemistry written by Clifford Dykstra and published by Elsevier. This book was released on 2011-10-13 with total page 1336 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists. * Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry * Is the perfect introduction to the field
