Computational Modelling Of Molecular Nanomagnets

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Computational Modelling of Molecular Nanomagnets

Author : Gopalan Rajaraman
Publisher : Springer
ISBN 13 : 9783031310379
Total Pages : 0 pages
Book Rating : 4.3/5 (13 download)

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Book Synopsis Computational Modelling of Molecular Nanomagnets by : Gopalan Rajaraman

Download or read book Computational Modelling of Molecular Nanomagnets written by Gopalan Rajaraman and published by Springer. This book was released on 2023-08-08 with total page 0 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book summarizes the state-of-the-art advances in the area of computational modelling of molecule-based magnets. Nowadays, various computational tools based on DFT, ab initio methods and other techniques are gaining attention in molecular nanomagnets and are successfully used to solve several outstanding problems in this area. This contributed volume discusses the theoretical foundation of the modelling of molecular magnets, starting from fitting the experimental magnetic data of very large molecules to the theory of pseudo-spin Hamiltonian approach and spin-phonon relaxations mechanisms, while it also presents examples of contemporary applications of both transition metal and lanthanide molecular magnets. In addition, the transport characteristics of molecules when placed at an interface and how these assemble on surfaces are also reviewed. This book is a great tool for researchers working in the fields of molecular magnetism and computational/theoretical chemistry and will also benefit graduate students specializing in physical-inorganic chemistry and molecular modelling. Chapter 6 is available open access under a Creative Commons Attribution 4.0 International License via link.springer.com.

Computational Modelling of Molecular Nanomagnets

Author : Gopalan Rajaraman
Publisher : Springer Nature
ISBN 13 : 3031310381
Total Pages : 507 pages
Book Rating : 4.0/5 (313 download)

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Book Synopsis Computational Modelling of Molecular Nanomagnets by : Gopalan Rajaraman

Download or read book Computational Modelling of Molecular Nanomagnets written by Gopalan Rajaraman and published by Springer Nature. This book was released on with total page 507 pages. Available in PDF, EPUB and Kindle. Book excerpt:

Molecular Nanomagnets

Author : Heike C. Herper
Publisher : Springer Nature
ISBN 13 : 9811537194
Total Pages : 83 pages
Book Rating : 4.8/5 (115 download)

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Book Synopsis Molecular Nanomagnets by : Heike C. Herper

Download or read book Molecular Nanomagnets written by Heike C. Herper and published by Springer Nature. This book was released on 2020-03-28 with total page 83 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book focuses on 3d transition metal centered phthalocyanine molecules and their deposition on different substrates. Phthalocyanines are an ideal prototype since they can be grown flat on many surfaces. It highlights the molecule-substrate interaction and its influence on the magnetic and spectroscopic properties of the molecules as well as the influence of ligands — reviewing both experiential and theoretical data. Since experimental setups differ and approximations in theory vary and can influence the result, a substantial part is dedicated to a thorough discussion of the different experimental and computational methods from the point of view of reliability and predictive power.

Molecular Nanomagnets

Author : Dante Gatteschi
Publisher : OUP Oxford
ISBN 13 : 0191620858
Total Pages : 416 pages
Book Rating : 4.1/5 (916 download)

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Book Synopsis Molecular Nanomagnets by : Dante Gatteschi

Download or read book Molecular Nanomagnets written by Dante Gatteschi and published by OUP Oxford. This book was released on 2011-04-14 with total page 416 pages. Available in PDF, EPUB and Kindle. Book excerpt: Nanomagnetism is a rapidly expanding area of research which appears to be able to provide novel applications. Magnetic molecules are at the very bottom of the possible size of nanomagnets and they provide a unique opportunity to observe the coexistence of classical and quantum properties. The discovery in the early 90's that a cluster comprising twelve manganese ions shows hysteresis of molecular origin, and later proved evidence of quantum effects, opened a new research area which is still flourishing through the collaboration of chemists and physicists. This book is the first attempt to cover in detail the new area of molecular nanomagnetism, for which no other book is available. In fact research and review articles, and book chapters are the only tools available for newcomers and the experts in the field. It is written by the chemists originators and by a theorist who has been one of the protagonists of the development of the field, and is explicitly addressed to an audience of chemists and physicists, aiming to use a language suitable for the two communities.

Computational Modelling of Nanoparticles

Author : Stefan T. Bromley
Publisher : Elsevier
ISBN 13 : 0081022751
Total Pages : 351 pages
Book Rating : 4.0/5 (81 download)

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Book Synopsis Computational Modelling of Nanoparticles by : Stefan T. Bromley

Download or read book Computational Modelling of Nanoparticles written by Stefan T. Bromley and published by Elsevier. This book was released on 2018-09-12 with total page 351 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational Modelling of Nanoparticles highlights recent advances in the power and versatility of computational modelling, experimental techniques, and how new progress has opened the door to a more detailed and comprehensive understanding of the world of nanomaterials. Nanoparticles, having dimensions of 100 nanometers or less, are increasingly being used in applications in medicine, materials and manufacturing, and energy. Spanning the smallest sub-nanometer nanoclusters to nanocrystals with diameters of 10s of nanometers, this book provides a state-of-the-art overview on how computational modelling can provide, often otherwise unobtainable, insights into nanoparticulate structure and properties. This comprehensive, single resource is ideal for researchers who want to start/improve their nanoparticle modelling efforts, learn what can be (and what cannot) achieved with computational modelling, and understand more clearly the value and details of computational modelling efforts in their area of research. Explores how computational modelling can be successfully applied at the nanoscale level Includes techniques for the computation modelling of different types of nanoclusters, including nanoalloy clusters, fullerines and Ligated and/or solvated nanoclusters Offers complete coverage of the use of computational modelling at the nanoscale, from characterization and processing, to applications

Molecular Cluster Magnets

Author :
Publisher :
ISBN 13 : 9814464023
Total Pages : pages
Book Rating : 4.8/5 (144 download)

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Book Synopsis Molecular Cluster Magnets by :

Download or read book Molecular Cluster Magnets written by and published by . This book was released on with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Molecular Nanomagnets and Related Phenomena

Author : Song Gao
Publisher : Springer
ISBN 13 : 3662457237
Total Pages : 463 pages
Book Rating : 4.6/5 (624 download)

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Book Synopsis Molecular Nanomagnets and Related Phenomena by : Song Gao

Download or read book Molecular Nanomagnets and Related Phenomena written by Song Gao and published by Springer. This book was released on 2015-02-20 with total page 463 pages. Available in PDF, EPUB and Kindle. Book excerpt: The series Structure and Bonding publishes critical reviews on topics of research concerned with chemical structure and bonding. The scope of the series spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces, metal clusters and supramolecular structures. Physical and spectroscopic techniques used to determine, examine and model structures fall within the purview of Structure and Bonding to the extent that the focus is on the scientific results obtained and not on specialist information concerning the techniques themselves. Issues associated with the development of bonding models and generalizations that illuminate the reactivity pathways and rates of chemical processes are also relevant. The individual volumes in the series are thematic. The goal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thus each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years should be presented using selected examples to illustrate the principles discussed. A description of the physical basis of the experimental techniques that have been used to provide the primary data may also be appropriate, if it has not been covered in detail elsewhere. The coverage need not be exhaustive in data, but should rather be conceptual, concentrating on the new principles being developed that will allow the reader, who is not a specialist in the area covered, to understand the data presented. Discussion of possible future research directions in the area is welcomed. Review articles for the individual volumes are invited by the volume editors. Readership: research scientists at universities or in industry, graduate students Special offer for all customers who have a standing order to the print version of Structure and Bonding, we offer free access to the electronic volumes of the Series published in the current year via SpringerLink.

Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer

Author : Ilia A. Solov’yov
Publisher : Springer
ISBN 13 : 3319560875
Total Pages : 451 pages
Book Rating : 4.3/5 (195 download)

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Book Synopsis Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer by : Ilia A. Solov’yov

Download or read book Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer written by Ilia A. Solov’yov and published by Springer. This book was released on 2017-05-16 with total page 451 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book introduces readers to MesoBioNano (MBN) Explorer – a multi-purpose software package designed to model molecular systems at various levels of size and complexity. In addition, it presents a specially designed multi-task toolkit and interface – the MBN Studio – which enables the set-up of input files, controls the simulations, and supports the subsequent visualization and analysis of the results obtained. The book subsequently provides a systematic description of the capabilities of this universal and powerful software package within the framework of computational molecular science, and guides readers through its applications in numerous areas of research in bio- and chemical physics and material science – ranging from the nano- to the mesoscale. MBN Explorer is particularly suited to computing the system’s energy, to optimizing molecular structure, and to exploring the various facets of molecular and random walk dynamics. The package allows the use of a broad variety of interatomic potentials and can, e.g., be configured to select any subset of a molecular system as rigid fragments, whenever a significant reduction in the number of dynamical degrees of freedom is required for computational practicalities. MBN Studio enables users to easily construct initial geometries for the molecular, liquid, crystalline, gaseous and hybrid systems that serve as input for the subsequent simulations of their physical and chemical properties using MBN Explorer. Despite its universality, the computational efficiency of MBN Explorer is comparable to that of other, more specialized software packages, making it a viable multi-purpose alternative for the computational modeling of complex molecular systems. A number of detailed case studies presented in the second part of this book demonstrate MBN Explorer’s usefulness and efficiency in the fields of atomic clusters and nanoparticles, biomolecular systems, nanostructured materials, composite materials and hybrid systems, crystals, liquids and gases, as well as in providing modeling support for novel and emerging technologies. Last but not least, with the release of the 3rd edition of MBN Explorer in spring 2017, a free trial version will be available from the MBN Research Center website (mbnresearch.com).

Quantum Modeling of Complex Molecular Systems

Author : Jean-Louis Rivail
Publisher : Springer
ISBN 13 : 3319216260
Total Pages : 523 pages
Book Rating : 4.3/5 (192 download)

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Book Synopsis Quantum Modeling of Complex Molecular Systems by : Jean-Louis Rivail

Download or read book Quantum Modeling of Complex Molecular Systems written by Jean-Louis Rivail and published by Springer. This book was released on 2015-10-13 with total page 523 pages. Available in PDF, EPUB and Kindle. Book excerpt: This multi-author contributed volume includes methodological advances and original applications to actual chemical or biochemical phenomena which were not possible before the increased sophistication of modern computers. The chapters contain detailed reviews of the developments of various computational techniques, used to study complex molecular systems such as molecular liquids and solutions (particularly aqueous solutions), liquid-gas, solid-gas interphase and biomacromolecular systems. Quantum modeling of complex molecular systems is a useful resource for graduate students and fledgling researchers and is also an excellent companion for research professionals engaged in computational chemistry, material science, nanotechnology, physics, drug design, and molecular biochemistry.

Computational Nanotechnology

Author : Sarhan M. Musa
Publisher : CRC Press
ISBN 13 : 1439841772
Total Pages : 537 pages
Book Rating : 4.4/5 (398 download)

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Book Synopsis Computational Nanotechnology by : Sarhan M. Musa

Download or read book Computational Nanotechnology written by Sarhan M. Musa and published by CRC Press. This book was released on 2018-09-03 with total page 537 pages. Available in PDF, EPUB and Kindle. Book excerpt: Applications of nanotechnology continue to fuel significant innovations in areas ranging from electronics, microcomputing, and biotechnology to medicine, consumer supplies, aerospace, and energy production. As progress in nanoscale science and engineering leads to the continued development of advanced materials and new devices, improved methods of modeling and simulation are required to achieve a more robust quantitative understanding of matter at the nanoscale. Computational Nanotechnology: Modeling and Applications with MATLAB® provides expert insights into current and emerging methods, opportunities, and challenges associated with the computational techniques involved in nanoscale research. Written by, and for, those working in the interdisciplinary fields that comprise nanotechnology—including engineering, physics, chemistry, biology, and medicine—this book covers a broad spectrum of technical information, research ideas, and practical knowledge. It presents an introduction to computational methods in nanotechnology, including a closer look at the theory and modeling of two important nanoscale systems: molecular magnets and semiconductor quantum dots. Topics covered include: Modeling of nanoparticles and complex nano and MEMS systems Theory associated with micromagnetics Surface modeling of thin films Computational techniques used to validate hypotheses that may not be accessible through traditional experimentation Simulation methods for various nanotubes and modeling of carbon nanotube and silicon nanowire transistors In regard to applications of computational nanotechnology in biology, contributors describe tracking of nanoscale structures in cells, effects of various forces on cellular behavior, and use of protein-coated gold nanoparticles to better understand protein-associated nanomaterials. Emphasizing the importance of MATLAB for biological simulations in nanomedicine, this wide-ranging survey of computational nanotechnology concludes by discussing future directions in the field, highlighting the importance of the algorithms, modeling software, and computational tools in the development of efficient nanoscale systems.

Nanoscience and Computational Chemistry

Author : Andrew G. Mercader
Publisher : CRC Press
ISBN 13 : 1482214261
Total Pages : 488 pages
Book Rating : 4.4/5 (822 download)

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Book Synopsis Nanoscience and Computational Chemistry by : Andrew G. Mercader

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 488 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.

Parallel Processing and Applied Mathematics

Author : Roman Wyrzykowski
Publisher : Springer
ISBN 13 : 3642551955
Total Pages : 775 pages
Book Rating : 4.6/5 (425 download)

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Book Synopsis Parallel Processing and Applied Mathematics by : Roman Wyrzykowski

Download or read book Parallel Processing and Applied Mathematics written by Roman Wyrzykowski and published by Springer. This book was released on 2014-05-07 with total page 775 pages. Available in PDF, EPUB and Kindle. Book excerpt: This two-volume-set (LNCS 8384 and 8385) constitutes the refereed proceedings of the 10th International Conference of Parallel Processing and Applied Mathematics, PPAM 2013, held in Warsaw, Poland, in September 2013. The 143 revised full papers presented in both volumes were carefully reviewed and selected from numerous submissions. The papers cover important fields of parallel/distributed/cloud computing and applied mathematics, such as numerical algorithms and parallel scientific computing; parallel non-numerical algorithms; tools and environments for parallel/distributed/cloud computing; applications of parallel computing; applied mathematics, evolutionary computing and metaheuristics.

Lanthanides and Actinides in Molecular Magnetism

Author : Richard A. Layfield
Publisher : John Wiley & Sons
ISBN 13 : 3527335269
Total Pages : 366 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Lanthanides and Actinides in Molecular Magnetism by : Richard A. Layfield

Download or read book Lanthanides and Actinides in Molecular Magnetism written by Richard A. Layfield and published by John Wiley & Sons. This book was released on 2015-04-27 with total page 366 pages. Available in PDF, EPUB and Kindle. Book excerpt: The first reference on this rapidly growing topic provides an essential up-to-date guide to current and emerging trends. A group of international experts has been carefully selected by the editors to cover all the central aspects, with a focus on molecular species while also including industrial applications. The resulting unique overview is a must-have for researchers, both in academia and industry, who are entering or already working in the field.

Computer Simulation Studies in Condensed-Matter Physics XVII

Author : David P. Landau
Publisher : Springer Science & Business Media
ISBN 13 : 3540265651
Total Pages : 287 pages
Book Rating : 4.5/5 (42 download)

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Book Synopsis Computer Simulation Studies in Condensed-Matter Physics XVII by : David P. Landau

Download or read book Computer Simulation Studies in Condensed-Matter Physics XVII written by David P. Landau and published by Springer Science & Business Media. This book was released on 2006-09-05 with total page 287 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over ?fteen years ago, because of the tremendous increase in the power and utility of computer simulations, The University of Georgia formed the ?rst institutional unit devoted to the use of simulations in research and teaching: The Center for Simulational Physics. As the international simulations c- munityexpandedfurther,wesensedaneedforameetingplaceforbothex- riencedsimulatorsandneophytestodiscussnewtechniquesandrecentresults in an environment which promoted lively discussion. As a consequence, the Center for Simulational Physics established an annual workshop on Recent DevelopmentsinComputerSimulationStudiesinCondensedMatterPhysics. This year’s workshop was the seventeenth in this series, and the continued interest shown by the scienti?c community demonstrates quite clearly the useful purpose that these meetings have served. The latest workshop was held at The University of Georgia, February 16–20, 2004, and these proce- ings provide a “status report” on a number of important topics. This volume is published with the goal of timely dissemination of the material to a wider audience. We wish to o?er a special thanks to IBM and to SGI for partial support of this year’s workshop. This volume contains both invited papers and contributed presentations on problems in both classical and quantum condensed matter physics. We hope that each reader will bene?t from specialized results as well as pro?t from exposure to new algorithms, methods of analysis, and conceptual dev- opments.

Software-Intensive Systems and New Computing Paradigms

Author : Martin Wirsing
Publisher : Springer
ISBN 13 : 3540894373
Total Pages : 267 pages
Book Rating : 4.5/5 (48 download)

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Book Synopsis Software-Intensive Systems and New Computing Paradigms by : Martin Wirsing

Download or read book Software-Intensive Systems and New Computing Paradigms written by Martin Wirsing and published by Springer. This book was released on 2008-11-14 with total page 267 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume presents results of three workshops of the InterLink working group, setup by the EU to look at software-intensive systems and novel computing paradigms. It covers ensemble engineering, theory and formal methods, and novel computing paradigms.

Lanthanide-Based Multifunctional Materials

Author :
Publisher : Elsevier
ISBN 13 : 0128138416
Total Pages : 490 pages
Book Rating : 4.1/5 (281 download)

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Book Synopsis Lanthanide-Based Multifunctional Materials by :

Download or read book Lanthanide-Based Multifunctional Materials written by and published by Elsevier. This book was released on 2018-06-26 with total page 490 pages. Available in PDF, EPUB and Kindle. Book excerpt: Lanthanide-Based Multifunctional Materials: From OLEDs to SIMs serves as a comprehensive and state-of the art review on these promising compounds, delivering a panorama of their extensive and rapidly growing applications. After an introductory chapter on the theoretical description of the optical and magnetic behaviour of lanthanides and on the prediction of their properties by ab-initio methods, four chapters are devoted to lanthanide-based OLEDs, including the latest trends in visible emitters, the emerging field of near infrared emitters and the first achievements attained in the field of chiral OLEDs. The use of lanthanide complexes as molecular magnets spreads over another two chapters, which explain the evolution of 4f-elements-based SIMs and the most recent advances in heterometallic 3d–4f SMMs. Other very active research areas are covered in the remaining five chapters, dedicated to lanthanide-doped germanate and tellurite glasses, luminescent materials for up-conversion, luminescent thermosensors, multimodal imaging and therapeutic agents, and chemosensors. The book is aimed at academic and industrial researchers, undergraduates and postgraduates alike, and is of particular interest for the Materials Science, Applied Physics and Applied Chemistry communities. Includes the latest progress on lanthanide-based materials and their applications (in OLEDs, SIMs, doped matrices, up-conversion, thermosensors, theragnostics and chemosensors) Presents basic and applied aspects of the Physics and Chemistry of lanthanide compounds, as well as future lines of action Covers successful examples of devices and proofs-of-concept and provides guidelines for the rational design of new materials

Introduction to Molecular Magnetism

Author : Cristiano Benelli
Publisher : John Wiley & Sons
ISBN 13 : 3527690557
Total Pages : 520 pages
Book Rating : 4.5/5 (276 download)

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Book Synopsis Introduction to Molecular Magnetism by : Cristiano Benelli

Download or read book Introduction to Molecular Magnetism written by Cristiano Benelli and published by John Wiley & Sons. This book was released on 2015-04-21 with total page 520 pages. Available in PDF, EPUB and Kindle. Book excerpt: This first introduction to the rapidly growing field of molecular magnetism is written with Masters and PhD students in mind, while postdocs and other newcomers will also find it an extremely useful guide. Adopting a clear didactic approach, the authors cover the fundamental concepts, providing many examples and give an overview of the most important techniques and key applications. Although the focus is one lanthanide ions, thus reflecting the current research in the field, the principles and the methods equally apply to other systems. The result is an excellent textbook from both a scientific and pedagogic point of view.