Density functional theory calculations (36 Ergebnisse)

Taschenbuch. Zustand: Neu. DFT Calculations on Dimethylarsinic Acid and Iron Oxide Clusters | What Density Functional Theory can tell us about the environmental remediation of a harmful herbicide | Adrian Adamescu | Taschenbuch | 92 S. | Englisch | 2012 | LAP LAMBERT Academic Publishing | EAN 9783838370484 | Verantwortliche Person für die EU: preigu GmbH & Co. KG, Lengericher Landstr. 19, 49078 Osnabrück, mail[at]preigu[dot]de | Anbieter: preigu.…

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Taschenbuch. Zustand: Neu. Druck auf Anfrage Neuware - Printed after ordering - This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally exible, the code required experience to be used e ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e ect of new models.…

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Paperback. Zustand: Brand New. 2010 edition. 212 pages. 9.21x6.06x0.55 inches. In Stock.

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Taschenbuch. Zustand: Neu. Full-Potential Electronic Structure Method | Energy and Force Calculations with Density Functional and Dynamical Mean Field Theory | John M. Wills (u. a.) | Taschenbuch | Springer Series in Solid-State Sciences | xii | Englisch | 2013 | Springer | EAN 9783642266249 | Verantwortliche Person für die EU: Springer Verlag GmbH, Tiergartenstr. 17, 69121 Heidelberg, juergen[dot]hartmann[at]springer[dot]com | Anbieter: preigu.…

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Zustand: New. This authoritative textbook from Kodansha delves into the intricate world of quantum chemical calculations, specifically focusing on the application of Density Functional Theory (DFT). Part of the esteemed KS Chemistry Series, it provides a comprehensive treatment of theoretical concepts and practical methodologies essential for advanced studies in chemistry and materials science. Readers will find detailed explanations suitable for professional researchers and advanced students seeking to master this fundamental computational method. Note: The text is entirely in Japanese. Brand New Japanese Edition. Ships worldwide from Japan via Japan Post. Expedited shipping via FedEx available.…

Taschenbuch. Zustand: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - Dimethylarsinic Acid (DMA) is an important arsenic compound that was used historically as a herbicide on large agricultural fields, is detected in leachates of landfills and biologically pre-treated municipal solid waste. Under certain soil conditions DMA has the potential to be transformed into more toxic inorganic forms of arsenic and become bio-available depending on its interactions with various soil components. Theoretical calculations can help shine a light on the interactions between such pollutants and ubiquitous components of soil.…

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HRD. Zustand: New. New Book. Shipped from UK. THIS BOOK IS PRINTED ON DEMAND. Established seller since 2000.

Buch. Zustand: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - This is a book describing electronic structure theory and application within the framework of a methodology implemented in the computer code RSPt. In 1986, when the code that was to become RSPt was developed enough to be useful, it was one of the rst full-potential, all-electron, relativistic implem- tations of DFT (density functional theory). While RSPt was documented p- asitically in many publications describing the results of its application, it was many years before a publication explicitly describing aspects of the method appeared. In the meantime, several excellent all-electron, full-potential me- ods had been developed, published, and become available. So why a book about RSPt now The code that became RSPt was initially developed as a personal research tool, rather than a collaborative e ort or as a product. As such it required some knowledge of its inner workings to use, and as it was meant to be m- imally exible, the code required experience to be used e ectively. These - tributes inhibited, but did not prevent, the spread of RSPt as a research tool. While applicable across the periodic table, the method is particularly useful in describing a wide range of materials, including heavier elements and c- pounds, and its exibility provides targeted accuracy and a convenient and accurate framework for implementing and assessing the e ect of new models.…

Buch. Zustand: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT¿s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state. 118 pp. Englisch.…

Buch. Zustand: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: 'Method Development and Validation,' 'Spectra and Thermodynamics,' 'Catalysis and Mechanism,' 'Material and Molecular Design,' and 'Multidisciplinary Integration.' I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers. …

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