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Ab Initio Calculation Tutorial
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Book Synopsis Ab initio Calculation Tutorial by : Ryo Maezono
Download or read book Ab initio Calculation Tutorial written by Ryo Maezono and published by Springer Nature. This book was released on 2023-05-16 with total page 286 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook covers the framework of first-principles analysis applied to materials using density functional theory (DFT). It provides a set of hands-on tutorials using the Quantum ESPRESSO package, an open-source software for DFT. The tutorials are well chosen, designed for maximum effectiveness while requiring a minimum of the reader’s time, and the book describes how the essential components are combined to create the practical applications based on the idea of modeling practical problems of materials. The book carefully explains how to prepare the platform to run the tutorials assisted by free software. This textbook is useful for students in experimental laboratories, for industrial researchers, and for those not majoring in theoretical studies but learning individually.
Book Synopsis Ab Initio Molecular Dynamics by : Dominik Marx
Download or read book Ab Initio Molecular Dynamics written by Dominik Marx and published by Cambridge University Press. This book was released on 2009-04-30 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Book Synopsis Ab Initio Calculations by : Petr Čárský
Download or read book Ab Initio Calculations written by Petr Čárský and published by Springer. This book was released on 1980 with total page 264 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Luminescent Materials by : Zoila Barandiarán
Download or read book Luminescent Materials written by Zoila Barandiarán and published by Springer Nature. This book was released on 2022-05-16 with total page 381 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book describes a unique combination of quantum chemical methods for calculating the basic physical properties of luminescent materials, or phosphors. These solid inorganic materials containing an optically active dopant are key players in several major fields of societal interest, including energy-efficient lighting, solar cells, and medical imaging. The novel ab initio methods described in this book are especially designed to target the crowded and complex electronic excited states of lanthanide activators in inorganic solids. The book is well suited to both new and experienced researchers alike and appeals to a broad range of theoretical and experimental backgrounds. The material presented enables an adept understanding of elaborate calculations, which, in tandem with experiments, give essential insight into difficult luminescence problems and quandaries, thus fully preparing the reader for an educated search for new functional luminescent materials
Download or read book Drug-Nucleic Acid Interactions written by and published by Elsevier. This book was released on 2001-07-31 with total page 740 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume consolidates the key methods for studying ligand-nucleic acid interactions into a convenient source. Techniques that are examined range from biophysical and chemical approaches to methods rooted in molecular and cell biology.
Author :Electrochemical Society. High Temperature Materials Division Publisher :The Electrochemical Society ISBN 13 :9781566771788 Total Pages :1686 pages Book Rating :4.7/5 (717 download)
Book Synopsis Chemical Vapor Deposition by : Electrochemical Society. High Temperature Materials Division
Download or read book Chemical Vapor Deposition written by Electrochemical Society. High Temperature Materials Division and published by The Electrochemical Society. This book was released on 1997 with total page 1686 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Encyclopedia of Computer Science and Technology by : Allen Kent
Download or read book Encyclopedia of Computer Science and Technology written by Allen Kent and published by CRC Press. This book was released on 1995-07-26 with total page 424 pages. Available in PDF, EPUB and Kindle. Book excerpt: Case-Based Reasoning to User Interface Software Tools
Book Synopsis Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry by :
Download or read book Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry written by and published by Academic Press. This book was released on 2016-01-28 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron Correlation in Molecules – ab initio Beyond Gaussian Quantum Chemistry presents a series of articles concerning important topics in quantum chemistry, including surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology. Presents surveys of current topics in this rapidly-developing field that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry, and biology Features detailed reviews written by leading international researchers The volume includes review on all the topics treated by world renown authors and cutting edge research contributions.
Book Synopsis Clathrate Hydrates of Natural Gases by : E. Dendy Sloan Jr.
Download or read book Clathrate Hydrates of Natural Gases written by E. Dendy Sloan Jr. and published by CRC Press. This book was released on 2007-09-07 with total page 752 pages. Available in PDF, EPUB and Kindle. Book excerpt: Hydrate research has expanded substantially over the past decade, resulting in more than 4,000 hydrate-related publications. Collating this vast amount of information into one source, Clathrate Hydrates of Natural Gases, Third Edition presents a thoroughly updated, authoritative, and comprehensive description of all major aspects of natural gas cla
Book Synopsis Reviews in Computational Chemistry, Volume 16 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 16 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 370 pages. Available in PDF, EPUB and Kindle. Book excerpt: Volume 16 Reviews In Computational Chemistry Kenny B. Lipkowitz and Donald B. Boyd The focus of this book is on methods useful in molecular design. Tutorials and reviews span (1) methods for designing compound libraries for combinatorial chemistry and high throughput screening, (2) the workings of artificial neural networks and their use in chemistry, (3) force field methods for modeling materials and designing new substances, and (4) free energy perturbation methods of practical usefulness in ligand design. From Reviews of the Series "This series spans all the subdisciplines in the field, from techniques to practical applications, and includes reviews from many of the acknowledged leaders in the field. the reviews cross many subdisciplines yet are both general enough to be of wide interest while including detailed information of use to workers in particular subdisciplines." -Journal of the American Chemical Society
Download or read book Isaiah Shavitt written by Ron Shepard and published by Springer. This book was released on 2015-10-15 with total page 359 pages. Available in PDF, EPUB and Kindle. Book excerpt: In this Festschrift dedicated to the late Isaiah Shavitt (1925-2012) , selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.
Book Synopsis Fundamentals of the Optics of Materials by : Vladimir I. Gavrilenko
Download or read book Fundamentals of the Optics of Materials written by Vladimir I. Gavrilenko and published by CRC Press. This book was released on 2023-10-19 with total page 390 pages. Available in PDF, EPUB and Kindle. Book excerpt: This textbook showcases the rapidly developing field of materials optics. It is aimed at a broad audience as the readers require only university entry level knowledge of physics, chemistry, and optics. It overviews the basics of optical engineering and the typical and widely used applications of materials optics, with the first general chapters corresponding to the standard university courses, targeting bachelor’s and master’s degrees in physics. The next few chapters present the modern developments in materials optics, such as nano-plasmonics, nano-photonics, and optical properties of nano-sized materials, intended for readers familiar with the basic elements of quantum mechanics. Some more specialized chapters address recent developments in fields such as optics of solid surfaces, plasma optics, optics of composites, alloys, and metamaterials; optics of anisotropic materials; optics of organic and biological materials; and relativistic effects in optics. The appendices present a more advanced description of selected topics, with important reference materials, subject index, and extended list of publications, as well as numerous examples and problems to better orient readers interested in gaining further knowledge of the subject.
Book Synopsis Discovery by : United States Air Force Academy
Download or read book Discovery written by United States Air Force Academy and published by . This book was released on with total page 184 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Ab Initio Calculations and Kinetic Modeling of Halon and Halon Replacements by : Rajiv J. Berry
Download or read book Ab Initio Calculations and Kinetic Modeling of Halon and Halon Replacements written by Rajiv J. Berry and published by . This book was released on 1996 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Book Synopsis Reviews in Computational Chemistry, Volume 15 by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry, Volume 15 written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 364 pages. Available in PDF, EPUB and Kindle. Book excerpt: THIS VOLUME, WHICH IS DESIGNED FOR STAND-ALONE USE IN TEACHING AND RESEARCH, FOCUSES ON QUANTUM CHEMISTRY, AN AREA OF SCIENCE THAT MANY CONSIDER TO BE THE CENTRAL CORE OF COMPUTATIONAL CHEMISTRY. TUTORIALS AND REVIEWS COVER * HOW TO OBTAIN SIMPLE CHEMICAL INSIGHT AND CONCEPTS FROM DENSITY FUNCTIONAL THEORY CALCULATIONS, * HOW TO MODEL PHOTOCHEMICAL REACTIONS AND EXCITED STATES, AND * HOW TO COMPUTE ENTHALPIES OF FORMATION OF MOLECULES. A FOURTH CHAPTER TRACES CANADIAN RESEARCH IN THE EVOLUTION OF COMPUTATIONAL CHEMISTRY. ALSO INCLUDED WITH THIS VOLUME IS A SPECIAL TRIBUTE TO QCPE.FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry proves itself an invaluable resource to the computational chemist. This series has a place in every computational chemist's library."-Journal of the American Chemical Society
Book Synopsis Reviews in Computational Chemistry by : Kenny B. Lipkowitz
Download or read book Reviews in Computational Chemistry written by Kenny B. Lipkowitz and published by John Wiley & Sons. This book was released on 2009-09-22 with total page 464 pages. Available in PDF, EPUB and Kindle. Book excerpt: THIS BOOK HAS SIX TUTORIALS AND REVIEWS WRITTEN BY INVITED EXPERTS. FIVE CHAPTERS TEACH TOPICS IN QUANTUM MECHANICS AND MOLECULAR SIMULATIONS. THE SIXTH CHAPTER EXPLAINS HOW PROGRAMS FOR CHEMICAL STRUCTURE DRAWING WORK. AN EDITORIAL DISCUSSES SOME OF THE MOST WELL-KNOWN PERSONAGES IN COMPUTATIONAL CHEMISTRY. FROM REVIEWS OF THE SERIES "Anyone who is doing or intends to do computational research on molecular structure and design should seriously consider purchasing this book for his or her personal library."-JOURNAL OF COMPUTATIONAL CHEMISTRY. "These reviews are becoming regarded as the standard reference among both specialists and novices in the expanding field of computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELLING. "[This book is] written for newcomers learning about molecular modeling techniques as well as for seasoned professionals who need to acquire expertise in areas outside their own."-JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCE.
Book Synopsis Zeolite Characterization and Catalysis by : Arthur W. Chester
Download or read book Zeolite Characterization and Catalysis written by Arthur W. Chester and published by Springer Science & Business Media. This book was released on 2009-10-03 with total page 372 pages. Available in PDF, EPUB and Kindle. Book excerpt: The idea for putting together a tutorial on zeolites came originally from my co-editor, Eric Derouane, about 5 years ago. I ?rst met Eric in the mid-1980s when he spent 2 years working for Mobil R&D at our then Corporate lab at Princeton, NJ. He was on the senior technical staff with projects in the synthesis and characterization of new materials. At that time, I managed a group at our Paulsboro lab that was responsible for catalyst characterization in support of our catalyst and process development efforts, and also had a substantial group working on new material synthesis. Hence, our interests overlapped considerably and we met regularly. After Eric moved back to Namur (initially), we maintained contact, and in the 1990s, we met a number of times in Europe on projects of joint interest. It was after I retired from ExxonMobil in 2002 that we began to discuss the tutorial concept seriously. Eric had (semi-)retired and lived on the Algarve, the southern coast of Portugal. In January 2003, my wife and I spent 3 weeks outside of Lagos, and I worked parts of most days with Eric on the proposed content of the book. We decided on a comprehensive approach that ultimately amounted to some 20+ chapters covering all of zeolite chemistry and catalysis and gave it the title Zeolite Chemistry and Catalysis: An integrated Approach and Tutorial.
