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Author : Johannes Grotendorst
Publisher :
ISBN 13 : 9783000173509
Total Pages : 527 pages
Book Rating : 4.1/5 (735 download)
Download or read book Computational Nanoscience: Do it Yourself! written by Johannes Grotendorst and published by . This book was released on 2006 with total page 527 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Elena Bichoutskaia
Publisher : Royal Society of Chemistry
ISBN 13 : 1849731330
Total Pages : 445 pages
Book Rating : 4.8/5 (497 download)
Download or read book Computational Nanoscience written by Elena Bichoutskaia and published by Royal Society of Chemistry. This book was released on 2011 with total page 445 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanoscience is one of the most exciting scientific disciplines as it is concerned with materials and systems, which exhibit novel and significantly improved physical, chemical and biological properties due to their small nanoscale size. It stretches across the whole spectrum of modern science including medicine and health, physics, engineering and chemistry. Providing a deep understanding of the behaviour of matter at the scale of individual atoms and molecules, it takes a crucial step towards future applications of nanotechnology. The remarkable improvements in both theoretical methods and computational techniques make it possible for computational nanoscience to achieve a new level of accuracy. Computational nanoscience is now a discipline capable of leading and guiding experimental efforts. Computational Nanoscience addresses modern challenges in computational science, within the context of the rapidly evolving field of nanotechnology. It satisfies the need for a comprehensive, yet concise and up-to-date, survey of new developments and applications presented by the world's leading academics. It documents major, recent advances in scientific computation, mathematical models and theory development that specifically target the applications in nanotechnology. Suitable for theoreticians, experimental researchers and students, the book shows readers what computational nanoscience can achieve, and how it may be applied in their own work. The twelve chapters cover topics including the concepts behind recent breakthroughs in nanoscience, the development of cutting edge simulation tools, and the variety of new applications.
Author : Jerzy Leszczynski
Publisher : Springer Science & Business Media
ISBN 13 : 9400707118
Total Pages : 1451 pages
Book Rating : 4.4/5 (7 download)
Download or read book Handbook of Computational Chemistry written by Jerzy Leszczynski and published by Springer Science & Business Media. This book was released on 2012-01-13 with total page 1451 pages. Available in PDF, EPUB and Kindle. Book excerpt: The role the Handbook of Computational Chemistry is threefold. It is primarily intended to be used as a guide that navigates the user through the plethora of computational methods currently in use; it explains their limitations and advantages; and it provides various examples of their important and varied applications. This reference work is presented in three volumes. Volume I introduces the different methods used in computational chemistry. Basic assumptions common to the majority of computational methods based on molecular, quantum, or statistical mechanics are outlined and special attention is paid to the limits of their applicability. Volume II portrays the applications of computational methods to model systems and discusses in detail molecular structures, the modelling of various properties of molecules and chemical reactions. Both ground and excited states properties are covered in the gas phase as well as in solution. This volume also describes Nanomaterials and covers topics such as clusters, periodic, and nano systems. Special emphasis is placed on the environmental effects of nanostructures. Volume III is devoted to the important class of Biomolecules. Useful models of biological systems considered by computational chemists are provided and RNA, DNA and proteins are discussed in detail. This volume presents examples of calcualtions of their properties and interactions and reveals the role of solvents in biologically important reactions as well as the structure function relationship of various classes of Biomolecules.
Author : Pascal Kordt
Publisher : Forschungszentrum Jülich
ISBN 13 : 3893367608
Total Pages : 157 pages
Book Rating : 4.8/5 (933 download)
Download or read book Single-site Green Function of the Dirac Equation for Full-potential Electron Scattering written by Pascal Kordt and published by Forschungszentrum Jülich. This book was released on 2012 with total page 157 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Martin H. Müser
Publisher : Forschungszentrum Jülich
ISBN 13 : 3893368493
Total Pages : 245 pages
Book Rating : 4.8/5 (933 download)
Download or read book Hybrid Particle-continuum Methods in Computational Materials Physics written by Martin H. Müser and published by Forschungszentrum Jülich. This book was released on 2013 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Dominik Marx
Publisher : Cambridge University Press
ISBN 13 : 1139477196
Total Pages : 503 pages
Book Rating : 4.1/5 (394 download)
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 503 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.
Author : François Triozon
Publisher : John Wiley & Sons
ISBN 13 : 1848215665
Total Pages : 400 pages
Book Rating : 4.8/5 (482 download)
Download or read book Simulation of Transport in Nanodevices written by François Triozon and published by John Wiley & Sons. This book was released on 2016-12-27 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Linear current-voltage pattern, has been and continues to be the basis for characterizing, evaluating performance, and designing integrated circuits, but is shown not to hold its supremacy as channel lengths are being scaled down. In a nanoscale circuit with reduced dimensionality in one or more of the three Cartesian directions, quantum effects transform the carrier statistics. In the high electric field, the collision free ballistic transform is predicted, while in low electric field the transport remains predominantly scattering-limited. In a micro/nano-circuit, even a low logic voltage of 1 V is above the critical voltage triggering nonohmic behavior that results in ballistic current saturation. A quantum emission may lower this ballistic velocity.
Author : Pavel N. D'yachkov
Publisher : CRC Press
ISBN 13 : 042994182X
Total Pages : 212 pages
Book Rating : 4.4/5 (299 download)
Download or read book Quantum Chemistry of Nanotubes written by Pavel N. D'yachkov and published by CRC Press. This book was released on 2019-06-25 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book gives a detailed and up-to-date overview of the linearized augmented cylindrical wave (LACW) technique for nanotubes and nanowires. The author presents the mathematical foundations together with numerous applications. Method for calculating the electronic structure of point impurities, which is based on a combination of the LACW and Green’s functions techniques, is presented. The book clearly demonstrates how the relativistic effects can be incorporated into LACW approach and how the spin-orbit coupling effects change the tubules band structure. Extensive illustrations of application to the inorganic nanotubes and nanowires make the book essential reading in this field above all.
Author : Nathan E. Schultz
Publisher :
ISBN 13 :
Total Pages : 804 pages
Book Rating : 4.:/5 (319 download)
Download or read book Computational Nanoscience written by Nathan E. Schultz and published by . This book was released on 2006 with total page 804 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Michael Springborg
Publisher : Royal Society of Chemistry
ISBN 13 : 1847550754
Total Pages : 350 pages
Book Rating : 4.8/5 (475 download)
Download or read book Chemical Modelling written by Michael Springborg and published by Royal Society of Chemistry. This book was released on 2010-10-05 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Reflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current methods and applications.
Author : Jane Wendy Murray
Publisher : Orcun Cansever
ISBN 13 :
Total Pages : 136 pages
Book Rating : 4./5 ( download)
Download or read book Recipes for Nano Technology written by Jane Wendy Murray and published by Orcun Cansever. This book was released on 2023-03-03 with total page 136 pages. Available in PDF, EPUB and Kindle. Book excerpt: Welcome to the world of DIY nanoparticle production. In this e-book, we will explore the exciting field of nanotechnology and show you how to create your own nanoparticles using simple materials and techniques. From synthesizing nanoparticles using chemical methods to producing them using physical methods such as laser ablation and mechanical grinding, we will guide you through the process of discovering the wonder of nanoparticles. Whether you’re a student, a hobbyist, or simply someone who is curious about the future of technology, this e-book is for you. So come along on this journey and discover the amazing world of nanoparticles.
Author : David D. O'Regan
Publisher : Springer Science & Business Media
ISBN 13 : 3642232388
Total Pages : 224 pages
Book Rating : 4.6/5 (422 download)
Download or read book Optimised Projections for the Ab Initio Simulation of Large and Strongly Correlated Systems written by David D. O'Regan and published by Springer Science & Business Media. This book was released on 2011-09-24 with total page 224 pages. Available in PDF, EPUB and Kindle. Book excerpt: Density functional theory (DFT) has become the standard workhorse for quantum mechanical simulations as it offers a good compromise between accuracy and computational cost. However, there are many important systems for which DFT performs very poorly, most notably strongly-correlated materials, resulting in a significant recent growth in interest in 'beyond DFT' methods. The widely used DFT+U technique, in particular, involves the addition of explicit Coulomb repulsion terms to reproduce the physics of spatially-localised electronic subspaces. The magnitude of these corrective terms, measured by the famous Hubbard U parameter, has received much attention but less so for the projections used to delineate these subspaces. The dependence on the choice of these projections is studied in detail here and a method to overcome this ambiguity in DFT+U, by self-consistently determining the projections, is introduced. The author shows how nonorthogonal representations for electronic states may be used to construct these projections and, furthermore, how DFT+U may be implemented with a linearly increasing cost with respect to system size. The use of nonorthogonal functions in the context of electronic structure calculations is extensively discussed and clarified, with new interpretations and results, and, on this topic, this work may serve as a reference for future workers in the field.
Author : Godehard Sutmann
Publisher : Forschungszentrum Jülich
ISBN 13 : 3893367144
Total Pages : 179 pages
Book Rating : 4.8/5 (933 download)
Download or read book Fast Methods for Long-range Interactions in Complex Systems written by Godehard Sutmann and published by Forschungszentrum Jülich. This book was released on 2011 with total page 179 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : John N. Lalena
Publisher : John Wiley & Sons
ISBN 13 : 1119486831
Total Pages : 720 pages
Book Rating : 4.1/5 (194 download)
Download or read book Principles of Inorganic Materials Design written by John N. Lalena and published by John Wiley & Sons. This book was released on 2020-05-27 with total page 720 pages. Available in PDF, EPUB and Kindle. Book excerpt: Learn the fundamentals of materials design with this all-inclusive approach to the basics in the field Study of materials science is an important aspect of curricula at universities worldwide. This text is designed to serve students at a fundamental level, positioning materials design as an essential aspect of the study of electronics, medicine, and energy storage. Now in its 3rd edition, Principles of Inorganic Materials Design is an introduction to relevant topics including inorganic materials structure/property relations and material behaviors. The new edition now includes chapters on computational materials science, intermetallic compounds, and covalent compounds. The text is meant to aid students in their studies by providing additional tools to study the key concepts and understand recent developments in materials research. In addition to the many topics covered, the textbook includes: • Accessible learning tools to help students better understand key concepts • Updated content including case studies and new information on computational materials science • Practical end-of-chapter exercises to assist students with the learning of the material • Short biographies introducing pioneers in the field of inorganic materials science For undergraduates just learning the material or professionals looking to brush up on their knowledge of current materials design information, this text covers a wide range of concepts, research, and topics to help round out their education. The foreword to the first edition was written by the 2019 Chemistry Nobel laureate Prof. John B. Goodenough.
Author : Andrew G. Mercader
Publisher : CRC Press
ISBN 13 : 1926895592
Total Pages : 491 pages
Book Rating : 4.9/5 (268 download)
Download or read book Nanoscience and Computational Chemistry written by Andrew G. Mercader and published by CRC Press. This book was released on 2013-11-23 with total page 491 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides innovative chapters covering new methodologies and important applications in the fields of nanoscience and computational chemistry. The book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of nano and computational chemistry. Contributions range from new methods to novel applications of existing methods to help readers gain an understanding of the material and/or structural behavior of new and advanced systems. This book is a high quality tool for researchers, providing an overview of the field, explaining the basic underlying theory at a meaningful level, and giving numerous comparisons of different methods.
Author : Anatoly M Belostotskii
Publisher : World Scientific
ISBN 13 : 9814730238
Total Pages : 581 pages
Book Rating : 4.8/5 (147 download)
Download or read book Conformational Concept For Synthetic Chemist's Use: Principles And In Lab Exploitation written by Anatoly M Belostotskii and published by World Scientific. This book was released on 2015-09-17 with total page 581 pages. Available in PDF, EPUB and Kindle. Book excerpt: This innovative book presents an original account of the principles of conformational theory. It has a strong focus on computational methodologies for conformational space exploration. By revisiting basic conformational conventions, considering experimental results which are often misinterpreted by organic chemists, and qualitatively analyzing the potential energy surface, the book helps non-experts to understand molecular flexibility at the level required in contemporary research.The book shows synthetic organic chemists how to perform successful conformational studies using widespread calculation packages ('click computational chemistry') instead of being misguided by textbook-based conformational analysis. The monograph actually offers to synthetic chemists a new research tool that can significantly upgrade their ability to predict, or at least explain, regioselectivity and stereoselectivity in their own reactions.
Author : John von Neumann-Institut für Computing
Publisher : Forschungszentrum Jülich
ISBN 13 : 3893367586
Total Pages : 421 pages
Book Rating : 4.8/5 (933 download)
Download or read book Proceedings written by John von Neumann-Institut für Computing and published by Forschungszentrum Jülich. This book was released on 2012 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt:
