Books in Atomic and molecular structure

1-10 of 52 results in All results

Enhanced Sampling Methods for Molecular Dynamics

• 1st Edition
• May 1, 2025
• English
• eBook 978-0-443-32823-7

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This book provides a single introductory resource for understanding enhanced sampling techniques for molecular dynamics studies of equilibrium and kinetics, discussing the theory, algorithm, and implementation of techniques for equilibrium studies, such as Umbrella Sampling, Replica Exchange, Generalized Ensembles, and Metadynamics. A similar discussion of methodologies for enhanced sampling for kinetics then follows. Ron Elber considers exact and approximate approaches of enhanced sampling, their speed, rate of convergence, and accuracy. He examines the necessary inputs of these approaches, such as prior knowledge of the reaction coordinate (or several coarse variables). The chapters consider path integral formulation, Weighted Ensemble, Transition Path Sampling, and Milestoning. Finally, simple, detailed examples illustrate the enhancements and prepare the reader for their use in more complex systems. Enhanced Sampling Methods for Molecular Dynamics is written primarily for computational chemists and biochemists (graduate students and postdoctoral fellows) as well as computational and theoretical scientists who study molecular processes. Experimentalists in the biophysics and biochemistry fields, as well as practitioners in the drug and material design areas who use standard software tools to conduct MD simulations of their experimental systems will also find the book of interest.

Nanochemistry

• 1st Edition
• August 4, 2023
• Anna Klinkova + 1 more
• English
• Paperback 978-0-443-21447-9

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• eBook 978-0-443-21448-6

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Nanochemistry: Chemistry of Nanoparticle Formation and Interactions provides an overview of the chemistry aspects of nanoparticle science, including nanoparticle synthesis, chemical properties, stability, applications and self-assembly behavior. The critical concepts discussed in this book represent the necessary toolbox for enabling the rational design of nanoparticle-based materials for target applications. After an introduction to standard analytical techniques used for nanoparticle characterization, four separate chapters cover inorganic, organic, polymer nanoparticles, and carbon nanostructures to highlight the synthetic protocols, structural intricacies, and chemical properties specific to each of these material classes. Finally, physicochemical phenomena governing self-assembly behavior of nanoparticles are also discussed in detail separately. This book is intended for senior undergraduate, graduate and postgraduate students and research scientists in nanoscience and nanotechnology, material science, chemistry, physics, biomedical sciences and relevant engineering fields that want to develop a deeper understanding of the governing chemical principles on the nanoscale.

Hot Topics in Crystal Engineering

• 1st Edition
• August 24, 2021
• Kari Rissanen
• English
• Paperback 978-0-12-818192-8

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• eBook 978-0-12-818193-5

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Hot Topics in Crystal Engineering covers the design and synthesis of single crystalline solid-state materials, their properties and applications, focusing on the understanding and use of intermolecular interactions that constitute single crystalline materials. Many of the most modern materials, such as metal-organic frameworks (MOFs) capable of gas storage and separation, and selective entrapment of harmful substances, are the result of the rational use of crystal engineering. Topics covered in this work highlight breakthroughs in this rapidly developing field. This work offers a carefully chosen cross-section of the latest developments, some in their early infancy and some covered for the first time.

NMR of Paramagnetic Molecules

• 2nd Edition
• Volume 2
• September 15, 2016
• Ivano Bertini + 3 more
• English
• Hardback 978-0-444-63436-8

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• eBook 978-0-444-63448-1

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NMR of Paramagnetic Molecules: Applications to Metallobiomolecules and Models, Second Edition is a self-contained, comprehensive reference for chemists, physicists, and life scientists whose research involves analyzing paramagnetic compounds. Since the previous edition of this book was published, there have been many advancements in the field of paramagnetic NMR spectroscopy. This completely updated and expanded edition contains the latest fundamental theory and methods for mastery of this analytical technique. Users will learn how to interpret the NMR spectra of paramagnetic molecules, improve experimental techniques, and strengthen their understanding of the underlying theory and applications.

Sulfur

• 1st Edition
• Volume 5
• January 26, 2016
• A. Müller + 1 more
• English
• eBook 978-1-4832-8989-2

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Sulfur: Its Significance for Chemistry, for the Geo-, Bio- and Cosmosphere and Technology focuses on the significance of sulfur for chemistry, geosphere, biosphere, cosmosphere, and technology. Topics covered range from the geochemistry and natural cycle of sulfur to the role of sulfur in "black powder". Organometallic sulfur compounds, thiolates, and the spectroscopic effects of sulfur chemistry are also discussed. Comprised of 21 chapters, this volume begins with an introduction to elemental sulfur and related homocyclic compounds and ions, focusing on their preparation, molecular and crystal structures, molecular spectra, and thermodynamic properties. Subsequent chapters deal with the origin and natural cycle of sulfur in the earth's crust; the role of sulfur in the reactions of exploding gunpowder; the use of sulfur in artwork; and developments in the field of organic sulfur chemistry. The catalytic properties of metal complexes of sulfur and sulfur-nitrogen compounds are also examined, along with the synthetic aspects of sulfido-complexes of molybdenum and tungsten. The final section is devoted to the role of sulfur in microbiology, biochemistry, and medicine. This monograph will be useful to students, practitioners, and researchers in the field of inorganic chemistry, as well as those who are interested in sulfur and its compounds.

Principles and Applications of Quantum Chemistry

• 1st Edition
• October 15, 2015
• V.P. Gupta
• English
• Paperback 978-0-12-803478-1

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• eBook 978-0-12-803501-6

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Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author’s extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules.

Proceedings of MEST 2012: Electronic Structure Methods with Applications to Experimental Chemistry

• 1st Edition
• Volume 68
• January 3, 2014
• Philip E. Hoggan
• English
• Hardback 978-0-12-800536-1

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• eBook 978-0-12-800663-4

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Advances in Quantum Chemistry 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. It features detailed reviews written by leading international researchers. This volume focuses on the theory of heavy ion physics in medicine.

The Chemistry of Ruthenium

• 1st Edition
• Volume 19
• October 22, 2013
• E.A. Seddon + 1 more
• R. J. H. Clark
• English
• eBook 978-1-4832-8990-8

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The Chemistry of Ruthenium is concerned with the chemistry of ruthenium, with emphasis on synthesis and structure. The discussion spans a wide range of fields, from coordination chemistry and organometallic chemistry to structural chemistry (of both molecular and extended lattices), electrochemistry and photochemistry, as well as kinetics and spectroscopy. Comprised of 15 chapters, this book begins with an introduction to the discovery and early history of ruthenium, along with its extraction and purification, isotopes, physical and chemical properties, and applications. The discussion then turns to the concept of oxidation state and a scheme for systematizing descriptive inorganic chemistry together with its applicability to ruthenium chemistry. Subsequent chapters focus on the chemistry of ruthenium(VIII), ruthenium(VII), ruthenium(VI), ruthenium(V), ruthenium(IV), ruthenium(III), ruthenium(II), ruthenium(I), and ruthenium(0). The book also considers ruthenium carbonyl clusters and nitrosyls before concluding with a review of the photophysics and photochemistry of tris(diimine)ruthenium(II) complexes. This monograph will be useful to students, practitioners, and researchers in the field of inorganic chemistry, as well as those who are interested in the chemistry of ruthenium.

Organometallic Syntheses

• 1st Edition
• Volume 3
• October 22, 2013
• R. Bruce King
• English
• eBook 978-1-4832-8993-9

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Organometallic Syntheses, Volume 3 focuses on the synthesis of compounds containing carbon-metal bonds, including ligands, compounds, chlorides, and derivatives. The selection first elaborates on bis(cyclopentadienyl) organolanthanide and organoyttrium chloride, methyl, and hydride complexes and base stabilized alkali metal halide adducts of bis (pentamethylcyclopentadienyl) lanthanide chlorides. The text then examines cyclopentadienyl metal carbonyl and nitrosyl derivatives, ferrocenylamine, cobalticinium and rhodicinium salts, and alkyl transition metal derivatives. The publication takes a look at transition metal complexes containing organophosphorus ligands, transition metal derivatives containing chalcogen ligands, and coinage metal derivatives. The text also reviews transition metal organometallic compounds, including compounds of group IA, IIA, IIB, and IVA. The selection is a vital reference for researchers interested in the synthesis of compounds containing carbon-metal bonds.

Graphite Fluorides

• 1st Edition
• Volume 8
• October 22, 2013
• N. Watanabe + 2 more
• English
• eBook 978-1-4832-9000-3

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This volume reviews the preparation, structures, physicochemical properties and applications of graphite fluorides, mainly based on the results obtained by the authors. Their interest in graphite fluorides stemmed from research on the ``anode effect'', in electrolytic production of fluorine gas in KF.2HF melt using carbon electrodes.The formation of a thin graphite fluoride film on carbon anodes made it difficult to continue the electrolysis of KF.2HF at a high current density. To elucidate this phenomenon studies on graphite fluoride were initiated. In the course of these systematic studies, the use of graphite fluoride in high-energy batteries became successful: a new graphite fluoride (C2F)n was found; and another fluorineographite intercalation compound with ionic bonding, CxF, was synthesized. During this research it was established that CxF is closely associated with the ``anode effect''.The book will be of interest to all those involved in the study and research of graphite fluorides, particularly fluorine chemists, electrochemists, and fluorine and battery companies.