Computational Methods In Lanthanide And Actinide Chemistry

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Computational Methods in Lanthanide and Actinide Chemistry

Author : Michael Dolg
Publisher : John Wiley & Sons
ISBN 13 : 1118688287
Total Pages : 480 pages
Book Rating : 4.1/5 (186 download)

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Book Synopsis Computational Methods in Lanthanide and Actinide Chemistry by : Michael Dolg

Download or read book Computational Methods in Lanthanide and Actinide Chemistry written by Michael Dolg and published by John Wiley & Sons. This book was released on 2015-02-17 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic states arising from open f-shells as well as large relativistic and electron correlation effects. A correct theoretical description of these elements poses the highest challenges to theory. Computational Methods in Lanthanide and Actinide Chemistry summarizes state-of-the-art electronic structure methods applicable for quantum chemical calculations of lanthanide and actinide systems and presents a broad overview of their most recent applications to atoms, molecules and solids. The book contains sixteen chapters, written by leading experts in method development as well as in theoretical investigations of f-element systems. Topics covered include: Relativistic configuration interaction calculations for lanthanide and actinide anions Study of actinides by relativistic coupled cluster methods Relativistic all-electron approaches to the study of f- element chemistry Relativistic pseudopotentials and their applications Gaussian basis sets for lanthanide and actinide elements Applied computational actinide chemistry This book will serve as a comprehensive reference work for quantum chemists and computational chemists, both those already working in, and those planning to enter the field of quantum chemistry for f-elements. Experimentalists will also find important information concerning the capabilities of modern quantum chemical methods to assist in the interpretation or even to predict the outcome of their experiments.

Computational Methods in Lanthanide and Actinide Chemistry

Author : Michael Dolg
Publisher :
ISBN 13 : 9781118688304
Total Pages : pages
Book Rating : 4.6/5 (883 download)

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Book Synopsis Computational Methods in Lanthanide and Actinide Chemistry by : Michael Dolg

Download or read book Computational Methods in Lanthanide and Actinide Chemistry written by Michael Dolg and published by . This book was released on 2015 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Computational Methods in Lanthanide and Actinide Chemistry

Author : Michael Dolg
Publisher : John Wiley & Sons
ISBN 13 : 1118688295
Total Pages : 480 pages
Book Rating : 4.1/5 (186 download)

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Book Synopsis Computational Methods in Lanthanide and Actinide Chemistry by : Michael Dolg

Experimental and Theoretical Approaches to Actinide Chemistry

Author : John K. Gibson
Publisher : John Wiley & Sons
ISBN 13 : 1119115523
Total Pages : 534 pages
Book Rating : 4.1/5 (191 download)

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Book Synopsis Experimental and Theoretical Approaches to Actinide Chemistry by : John K. Gibson

Download or read book Experimental and Theoretical Approaches to Actinide Chemistry written by John K. Gibson and published by John Wiley & Sons. This book was released on 2018-03-19 with total page 534 pages. Available in PDF, EPUB and Kindle. Book excerpt: A review of contemporary actinide research that focuses on new advances in experiment and theory, and the interplay between these two realms Experimental and Theoretical Approaches to Actinide Chemistry offers a comprehensive review of the key aspects of actinide research. Written by noted experts in the field, the text includes information on new advances in experiment and theory and reveals the interplay between these two realms. The authors offer a multidisciplinary and multimodal approach to the nature of actinide chemistry, and explore the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry. The text covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques. The authors provide contemporary overviews of each topic area presented and describe the current and anticipated experimental approaches for the field, as well as the current and future computational chemistry and materials techniques. In addition, the authors explore the combination of experiment and theory. This important resource: Provides an essential resource the reviews the key aspects of contemporary actinide research Includes information on new advances in experiment and theory, and the interplay between the two Covers the basic science used in contemporary studies of the actinide systems, from basic synthesis to state-of-the-art spectroscopic and computational techniques Focuses on the interplay between multiple experiments and theory, as well as between basic and applied actinide chemistry Written for academics, students, professionals and researchers, this vital text contains a thorough review of the key aspects of actinide research and explores the most recent advances in experiment and theory.

Handbook on the Physics and Chemistry of Rare Earths

Author :
Publisher : Elsevier
ISBN 13 : 0444638520
Total Pages : 480 pages
Book Rating : 4.4/5 (446 download)

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Book Synopsis Handbook on the Physics and Chemistry of Rare Earths by :

Download or read book Handbook on the Physics and Chemistry of Rare Earths written by and published by Elsevier. This book was released on 2016-10-31 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: Handbook on the Physics and Chemistry of Rare Earths: Including Actinides is a continuous series of books covering all aspects of rare earth science, including chemistry, life sciences, materials science, and physics. The book's main emphasis is on rare earth elements [Sc, Y, and the lanthanides (La through Lu], but whenever relevant, information is also included on the closely related actinide elements. Individual chapters are comprehensive, broad, up-to-date, critical reviews written by highly experienced, invited experts. The series, which was started in 1978 by Professor Karl A. Gschneidner Jr., combines, and integrates, both the fundamentals and applications of these elements with two published volumes each year. Presents up-to-date overviews and new developments in the field of rare earths, covering both their physics and chemistry Contains Individual chapters that are comprehensive and broad, with critical reviews Provides contributions from highly experienced, invited experts

Computational Methods in Chemistry

Author : Joachim Bargon
Publisher : Springer Science & Business Media
ISBN 13 : 1468437283
Total Pages : 337 pages
Book Rating : 4.4/5 (684 download)

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Book Synopsis Computational Methods in Chemistry by : Joachim Bargon

Download or read book Computational Methods in Chemistry written by Joachim Bargon and published by Springer Science & Business Media. This book was released on 2013-03-09 with total page 337 pages. Available in PDF, EPUB and Kindle. Book excerpt: The papers collected in this volume were presented at an international symposium on Computational Methods in Chemistry. This symposium was sponsored by IBM Germany and was held September 17-19, 1979, in Bad Neuenahr, West Germany. According to Graham Richards [Nature 278, 507 (1979)] the "Third Age of Quantum Chemistry" has started-;-where the results of quantum chemical calculations have become so accurate and reliable that they can guide the experimentalists in their search for the unknown. The particular example highlighted by Richards was the suc cessful prediction and subsequent identification of the relative energies, transition probabilities and geometries of the lowest triplet states of acetylene. The theoretical predictions were based chiefly upon the work of three groups: Kammer [Chern. Phys. Lett. ~, 529 (1970)] had made qualitatively correct predictions; Demoulin [Chern. Phys. 11, 329 (1975)] had calculated the potential energy curves for the two lowest triplet states (3 and 3 ) of B A acetylene; and Wetmore and Schaefer III [J. Chern. Phys. ~~ 1648 (1978)] had determined the geometries of the cis (3B and ~A ) and the trans (3B and 3A ) isomers of these two sta~es. Inua 2 2 guided search, Wendt, Hunziker and Hippler [J. Chern. PHys. 70, 4044 (1979)] succeeded in finding the predicted near infrared absorption of the cis triplet acetylene (no corresponding absorp tion for the trans form was found, which is in agreement with theory), and the resolved structure of the spectrum confirmed the predicted geometries conclusively.

The Heaviest Metals

Author : William J. Evans
Publisher : John Wiley & Sons
ISBN 13 : 1119304083
Total Pages : 544 pages
Book Rating : 4.1/5 (193 download)

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Book Synopsis The Heaviest Metals by : William J. Evans

Download or read book The Heaviest Metals written by William J. Evans and published by John Wiley & Sons. This book was released on 2019-01-08 with total page 544 pages. Available in PDF, EPUB and Kindle. Book excerpt: An authoritative survey of the science and advanced technological uses of the actinide and transactinide metals The Heaviest Metals offers an essential resource that covers the fundamentals of the chemical and physical properties of the heaviest metals as well as the most recent advances in their science and technology. The authors – noted experts in the field – offer an authoritative review of the actinide and transactinide elements, i.e., the elements from actinium to lawrencium as well as rutherfordium through organesson, the current end of the periodic table, element 118. The text explores the history of the metals, their occurrence and issues of production, and covers a broad range of chemical subjects including environmental concerns and remediation approaches. The authors also offer information on the most recent and emerging applications of the metals, such as in superconducting materials, catalysis, and research into medical diagnostics. This important resource: Provides an overview of the science and advanced technological uses of the actinide and transactinide metals Describes the basic chemical and physical properties of the heaviest metals, and discusses the challenges and opportunities for their technological applications Contains accessible information on the fundamental features of the heaviest metals, special requirements for their experimental study, and the critical role of computational characterization of their compounds Highlights the most current and emerging applications in areas such as superconducting materials, catalysis, nuclear forensics, and medicine Presents vital contemporary issues of the heaviest metals Written for graduate students and researchers working with the actinide and transactinide elements, industrial and academic inorganic and nuclear chemists, and engineers, The Heaviest Metals is a comprehensive volume that explores the fundamental chemistry and properties of the heaviest metals, and the challenges and opportunities associated with their present and emerging technological uses.

Handbook on the Physics and Chemistry of Rare Earths

Author : Jean-Claude G. Bunzli
Publisher : North Holland
ISBN 13 : 0444642994
Total Pages : 216 pages
Book Rating : 4.4/5 (446 download)

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Book Synopsis Handbook on the Physics and Chemistry of Rare Earths by : Jean-Claude G. Bunzli

Download or read book Handbook on the Physics and Chemistry of Rare Earths written by Jean-Claude G. Bunzli and published by North Holland. This book was released on 2019-11 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Handbook on the Physics and Chemistry of Rare Earths: Including Actinides, Volume 56, is a continuous series of books covering all aspects of rare earth science, including chemistry, life sciences, materials science and physics. The book's main emphasis is on rare earth elements [Sc, Y, and the lanthanides (La through Lu], but whenever relevant, information is also included on the closely related actinide elements. Individual chapters in this release include Lanthanide Molecules for Spin-based Quantum Technologies, Modeling Intramolecular Energy Transfer in Lanthanide Chelates: A Critical Review and Recent Advances, and Superconducting Uranium-Based Materials. Presents up-to-date overviews and new developments in the field of rare earths, covering both their physics and chemistry Contains Individual chapters that are comprehensive and broad, along with critical reviews Provides contributions from highly experienced, invited experts

Rare-Earth Element Biochemistry: Characterization and Applications of Lanthanide-Binding Biomolecules

Author :
Publisher : Academic Press
ISBN 13 : 0323910866
Total Pages : 414 pages
Book Rating : 4.3/5 (239 download)

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Book Synopsis Rare-Earth Element Biochemistry: Characterization and Applications of Lanthanide-Binding Biomolecules by :

Download or read book Rare-Earth Element Biochemistry: Characterization and Applications of Lanthanide-Binding Biomolecules written by and published by Academic Press. This book was released on 2021-04-20 with total page 414 pages. Available in PDF, EPUB and Kindle. Book excerpt: Rare-Earth Element Biochemistry: Characterization and Applications of Lanthanide-Binding Biomolecules, Volume 651 in the Methods in Enzymology series, continues the legacy of this premier serial with quality chapters authored by leaders in the field. Chapters in this new release include Spectrophotometric methods to probe the solution chemistry of lanthanide complexes with macromolecules, Determination of affinities of lanthanide-binding proteins using chelator-buffered titrations, Electron Paramagnetic Resonance of Lanthanides, Characterization of lanthanoid binding proteins using NMR spectroscopy, Macromolecular crystallography for f-element complex characterization, Infrared spectroscopy probes ion binding geometries, Predicting lanthanide coordination structures in solution with molecular simulation, and much more. Additional sections cover the Characteristics of Gd(III) spin labels for the study of protein conformations, Lanthanide-based resonance energy transfer biosensors for live-cell applications, Yttrium-86 PET imaging, Aqueous Chemistry of the Smallest Rare Earth: Comprehensive Characterization of Radioactive and Non-radioactive Scandium Complexes for Biological Applications, and In vitro selection and application of lanthanide-dependent DNAzymes. Provides the authority and expertise of leading contributors from an international board of authors Presents the latest release in the Methods in Enzymology series

Lanthanides And Actinides, The: Synthesis, Reactivity, Properties And Applications

Author : Stephen T Liddle
Publisher : World Scientific
ISBN 13 : 1800610173
Total Pages : 727 pages
Book Rating : 4.8/5 (6 download)

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Book Synopsis Lanthanides And Actinides, The: Synthesis, Reactivity, Properties And Applications by : Stephen T Liddle

Download or read book Lanthanides And Actinides, The: Synthesis, Reactivity, Properties And Applications written by Stephen T Liddle and published by World Scientific. This book was released on 2021-12-30 with total page 727 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Lanthanides and Actinides: Synthesis, Reactivity, Properties and Applications constitutes an introduction to and comprehensive coverage of f-block chemistry encompassing the following areas: periodicity, natural occurrence and extraction, separations, electronic structure, coordination chemistry, organometallic chemistry, small molecule activation, catalysis, organic synthesis applications, magnetism, spectroscopy, computation, materials, photonics, solar cell technology, biological imaging, and technological applications. Under these subject areas the book provides a broad but deep coverage, providing basic overviews as well as detailed chapters on specific areas.This book, targeted at academics, postgraduates and advanced undergraduates, will serve as an ideal introductory text and key reference work to the Lanthanides and Actinides.

Computational Organometallic Chemistry

Author : Thomas R. Cundari
Publisher : CRC Press
ISBN 13 : 1482290073
Total Pages : 448 pages
Book Rating : 4.4/5 (822 download)

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Book Synopsis Computational Organometallic Chemistry by : Thomas R. Cundari

Download or read book Computational Organometallic Chemistry written by Thomas R. Cundari and published by CRC Press. This book was released on 2001-03-16 with total page 448 pages. Available in PDF, EPUB and Kindle. Book excerpt: This work provides a how-to approach to the fundamentals, methodologies and dynamics of computational organometallic chemistry, including classical and molecular mechanics (MM), quantum mechanics (QM), and hybrid MM/QM techniques. It demonstrates applications in actinide chemistry, catalysis, main group chemistry, medicine, and organic synthesis.

Luminescent Materials

Author : Zoila Barandiarán
Publisher : Springer Nature
ISBN 13 : 3030949842
Total Pages : 381 pages
Book Rating : 4.0/5 (39 download)

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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

Rare Earth Elements and Actinides

Author : Deborah A. Penchoff
Publisher :
ISBN 13 : 9780841298255
Total Pages : pages
Book Rating : 4.2/5 (982 download)

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Book Synopsis Rare Earth Elements and Actinides by : Deborah A. Penchoff

Download or read book Rare Earth Elements and Actinides written by Deborah A. Penchoff and published by . This book was released on 2021 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt: "Sponsored by the ACS Division of Nuclear Chemistry and Technology."

Computational Inorganic and Bioinorganic Chemistry

Author : Edward I. Solomon
Publisher : John Wiley & Sons
ISBN 13 : 111861724X
Total Pages : 980 pages
Book Rating : 4.1/5 (186 download)

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Book Synopsis Computational Inorganic and Bioinorganic Chemistry by : Edward I. Solomon

Download or read book Computational Inorganic and Bioinorganic Chemistry written by Edward I. Solomon and published by John Wiley & Sons. This book was released on 2013-02-19 with total page 980 pages. Available in PDF, EPUB and Kindle. Book excerpt: Over the past several decades there have been major advances in our ability to computationally evaluate the electronic structure of inorganic molecules, particularly transition metal systems. This advancement is due to the Moore’s Law increase in computing power as well as the impact of density functional theory (DFT) and its implementation in commercial and freeware programs for quantum chemical calculations. Improved pure and hybrid density functionals are allowing DFT calculations with accuracy comparable to high-level Hartree-Fock treatments, and the results of these calculations can now be evaluated by experiment. When calculations are correlated to, and supported by, experimental data they can provide fundamental insight into electronic structure and its contributions to physical properties and chemical reactivity. This interplay continues to expand and contributes to both improved value of experimental results and improved accuracy of computational predictions. The purpose of this EIC Book is to provide state-of-the-art presentations of quantum mechanical and related methods and their applications, written by many of the leaders in the field. Part 1 of this volume focuses on methods, their background and implementation, and their use in describing bonding properties, energies, transition states and spectroscopic features. Part 2 focuses on applications in bioinorganic chemistry and Part 3 discusses inorganic chemistry, where electronic structure calculations have already had a major impact. This addition to the EIC Book series is of significant value to both experimentalists and theoreticians, and we anticipate that it will stimulate both further development of the methodology and its applications in the many interdisciplinary fields that comprise modern inorganic and bioinorganic chemistry. This volume is also available as part of Encyclopedia of Inorganic Chemistry, 5 Volume Set. This set combines all volumes published as EIC Books from 2007 to 2010, representing areas of key developments in the field of inorganic chemistry published in the Encyclopedia of Inorganic Chemistry. Find out more.

Computational Methods in Organometallic Catalysis

Author : Yu Lan
Publisher : John Wiley & Sons
ISBN 13 : 3527346058
Total Pages : 672 pages
Book Rating : 4.5/5 (273 download)

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Book Synopsis Computational Methods in Organometallic Catalysis by : Yu Lan

Download or read book Computational Methods in Organometallic Catalysis written by Yu Lan and published by John Wiley & Sons. This book was released on 2021-03-24 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt: The book includes a historical introduction to organometallic chemistry, a survey of mechanisms, and an extensive introduction to quantum mechanical computational methods.

Computational Methods for the Determination of Formation Constants

Author : David J. Leggett
Publisher : Springer Science & Business Media
ISBN 13 : 1468449346
Total Pages : 488 pages
Book Rating : 4.4/5 (684 download)

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Book Synopsis Computational Methods for the Determination of Formation Constants by : David J. Leggett

Download or read book Computational Methods for the Determination of Formation Constants written by David J. Leggett and published by Springer Science & Business Media. This book was released on 2013-11-11 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume is concerned with methods that are available for the calculation of for mation constants, in particular computational procedures. Although graphical meth ods have considerable value in the exploration of primary (raw) data they have been overtaken by computational methods, which, for the most part, take primary data and return the refined formation constants. Graphical methods are now considered com plementary to these general computational procedures. This volume brings together programs that span the lifetime of computer-assisted determination of formation constants. On one hand the reader will find listings of programs that are derived from LETAGROP (b.l961) and the GAUSS-G/SCOGS (b. 1962) families. On the other hand programs are presented that are the newest mem bers of the SCOGS lineage and from the on-going MINIQUAD series. One program is presented that describes a computational approach to the classical Hedstrom Osterberg methods; another that takes care of electrode calibration in a simple yet rigorous manner. Potentiometry and spectrophotometry are the most popular experimental tech niques for equilibrium studies, and the programs in this volume reflect this. Four programs handle potentiometric data, two will process spectrophotometric data, and one makes use of both types of data separately or in combination.

Computational Methods in Chemical Engineering with Maple

Author : Ralph E. White
Publisher : Springer Science & Business Media
ISBN 13 : 3642043119
Total Pages : 871 pages
Book Rating : 4.6/5 (42 download)

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Book Synopsis Computational Methods in Chemical Engineering with Maple by : Ralph E. White

Download or read book Computational Methods in Chemical Engineering with Maple written by Ralph E. White and published by Springer Science & Business Media. This book was released on 2010-02-06 with total page 871 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents Maple solutions to a wide range of problems relevant to chemical engineers and others. Many of these solutions use Maple’s symbolic capability to help bridge the gap between analytical and numerical solutions. The readers are strongly encouraged to refer to the references included in the book for a better understanding of the physics involved, and for the mathematical analysis. This book was written for a senior undergraduate or a first year graduate student course in chemical engineering. Most of the examples in this book were done in Maple 10. However, the codes should run in the most recent version of Maple. We strongly encourage the readers to use the classic worksheet (*. mws) option in Maple as we believe it is more user-friendly and robust. In chapter one you will find an introduction to Maple which includes simple basics as a convenience for the reader such as plotting, solving linear and nonlinear equations, Laplace transformations, matrix operations, ‘do loop,’ and ‘while loop. ’ Chapter two presents linear ordinary differential equations in section 1 to include homogeneous and nonhomogeneous ODEs, solving systems of ODEs using the matrix exponential and Laplace transform method. In section two of chapter two, nonlinear ordinary differential equations are presented and include simultaneous series reactions, solving nonlinear ODEs with Maple’s ‘dsolve’ command, stop conditions, differential algebraic equations, and steady state solutions. Chapter three addresses boundary value problems.