Bond Orders And Energy Components

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Bond Orders and Energy Components

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Author : István Mayer
Publisher : CRC Press
ISBN 13 : 1315357208
Total Pages : 204 pages
Book Rating : 4.3/5 (153 download)

Book Synopsis Bond Orders and Energy Components by : István Mayer

Download or read book Bond Orders and Energy Components written by István Mayer and published by CRC Press. This book was released on 2016-10-14 with total page 204 pages. Available in PDF, EPUB and Kindle. Book excerpt: While modern computational methods can provide us with the wave function of a molecule in numerical form, most computer programs lack the sophisticated tools needed to extract chemical concepts from these wave functions. Saving researchers vast time and potential confusion, this volume collects and organizes those validated tools currently scattered throughout the literature and details their application. It provides immediate access for those needing to calculate such critical factors as bond order and valence indices, and atomic and diatomic contributions to molecular energy. Supporting material is available for download from the authors' continually updated website.

Chemical Concepts from Quantum Mechanics

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Author : Philip Earis
Publisher :
ISBN 13 :
Total Pages : 522 pages
Book Rating : 4.X/5 (3 download)

Book Synopsis Chemical Concepts from Quantum Mechanics by : Philip Earis

Download or read book Chemical Concepts from Quantum Mechanics written by Philip Earis and published by . This book was released on 2007 with total page 522 pages. Available in PDF, EPUB and Kindle. Book excerpt:

The Amide Linkage

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Author : Arthur Greenberg
Publisher : John Wiley & Sons
ISBN 13 : 9780471420255
Total Pages : 672 pages
Book Rating : 4.4/5 (22 download)

Book Synopsis The Amide Linkage by : Arthur Greenberg

Download or read book The Amide Linkage written by Arthur Greenberg and published by John Wiley & Sons. This book was released on 2002-11-11 with total page 672 pages. Available in PDF, EPUB and Kindle. Book excerpt: An authoritative reference to an important and ubiquitous chemical linkage The amide linkage is one of the most fundamental and widespread chemical bonds in nature, underlying the properties of a vast array of organic molecules, polymers, and materials, including peptides and proteins. Arthur Greenberg, Curt Breneman, and Joel Liebman's peerless text provides comprehensive coverage of the experimental, structural, and computational findings that shed light on the chemical and physical properties of the amide linkage, as well as its emerging applications in materials and biotechnology. Chapters in The Amide Linkage highlight how this chemical bond factors in the design of enzyme inhibitors, cyclic peptides, antibacterial agents, and emerging nanotechnology applications. This one-of-a-kind study also: * Discusses selected aspects of chemical reactions, structure, bonding, and energetics of the amide bond, including amide rotational barriers, stereochemistry, complexation, spectroscopy, and thermochemistry * Presents specific applications to supramolecular and stereospecific synthesis * Discusses key aspects of peptide and protein chemistry-such as molecular recognition, conformation, and folding-in terms of the amide linkage * Includes chapters contributed by numerous eminent chemists and biochemists Organic, medicinal, polymer, and physical chemists, as well as biochemists and materials scientists, will find The Amide Linkage to be an invaluable addition to their professional libraries.

Theoretical and Quantum Chemistry at the Dawn of the 21st Century

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Author : Tanmoy Chakraborty
Publisher : CRC Press
ISBN 13 : 1351170953
Total Pages : 720 pages
Book Rating : 4.3/5 (511 download)

Book Synopsis Theoretical and Quantum Chemistry at the Dawn of the 21st Century by : Tanmoy Chakraborty

Download or read book Theoretical and Quantum Chemistry at the Dawn of the 21st Century written by Tanmoy Chakraborty and published by CRC Press. This book was released on 2018-06-19 with total page 720 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume, edited by a well-known specialist in the field of theoretical chemistry, gathers together a selection of papers on theoretical chemistry within the themes of mathematical, computational, and quantum chemistry. The authors present a rich assembly of some of the most important current research in the field of quantum chemistry in modern times. In Quantum Chemistry at the Dawn of the 21st Century, the editors aim to replicate the tradition of the fruitful Girona Workshops and Seminars, held at the University of Girona, Italy, annually for many years, which offered important scientific gatherings focusing on quantum chemistry. This volume, like the workshops, showcases a large variety of quantum chemical contributions from different points of view from some of the leading scientists in the field today. This unique volume does not pretend to provide a complete overview of quantum chemistry, but it does provide a broad set of contributions by some of the leading scientists on the field, under the expert editorship of two leaders in the field.

Applications of Electronic Structure Theory

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Author : Henry Schaefer
Publisher : Springer Science & Business Media
ISBN 13 : 1468485415
Total Pages : 470 pages
Book Rating : 4.4/5 (684 download)

Book Synopsis Applications of Electronic Structure Theory by : Henry Schaefer

Download or read book Applications of Electronic Structure Theory written by Henry Schaefer and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes deal with the quantum theory of the electronic structure of ab initio is the notion that approximate solutions molecules. Implicit in the term of Schrodinger's equation are sought "from the beginning," i. e. , without recourse to experimental data. From a more pragmatic viewpoint, the distin guishing feature of ab initio theory is usually the fact that no approximations are involved in the evaluation of the required molecular integrals. Consistent with current activity in the field, the first of these two volumes contains chapters dealing with methods per se, while the second concerns the application of these methods to problems of chemical interest. In a sense, the motivation for these volumes has been the spectacular recent success of ab initio theory in resolving important chemical questions. However, these applications have only become possible through the less visible but equally important efforts of those developing new theoretical and computational methods and models. Henry F. Schaefer vii Contents Contents of Volume 3 xv Chapter 1. A Priori Geometry Predictions 1. A. Pople 1. Introduction . . . . . . . . . . . . . . . . . . . 1 2. Equilibrium Geometries by Hartree-Fock Theory 2 2. 1. Restricted and Unrestricted Hartree-Fock Theories 2 2. 2. Basis Sets for Hartree-Fock Studies . . . . . 4 2. 3. Hartree-Fock Structures for Small Molecules . 6 2. 4. Hartree-Fock Structures for Larger Molecules 12 3. Equilibrium Geometries with Correlation . . 18 4. Predictive Structures for Radicals and Cations 20 5. Conclusions 23 References 24 Chapter 2. Barriers to Rotation and Inversion Philip W. Payne and Leland C.

Bond Orders and Energy Components

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Author :
Publisher :
ISBN 13 :
Total Pages : pages
Book Rating : 4.:/5 (799 download)

Book Synopsis Bond Orders and Energy Components by :

Download or read book Bond Orders and Energy Components written by and published by . This book was released on 2013 with total page pages. Available in PDF, EPUB and Kindle. Book excerpt:

Chemical Bonding

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Author : Richard Dronskowski
Publisher : Walter de Gruyter GmbH & Co KG
ISBN 13 : 3111167216
Total Pages : 186 pages
Book Rating : 4.1/5 (111 download)

Book Synopsis Chemical Bonding by : Richard Dronskowski

Download or read book Chemical Bonding written by Richard Dronskowski and published by Walter de Gruyter GmbH & Co KG. This book was released on 2023-10-04 with total page 186 pages. Available in PDF, EPUB and Kindle. Book excerpt: Modern DFT simulations of solids and molecules are typically based on the mighty plane-wave pseudopotential combination. Despite being numerically efficient, it does not allow for chemical conclusions unless the electronic structure is unitarily transformed into atomic orbitals. This primer for chemists and as well for physicists and engineers shows how to simply extract the chemistry and, hence, truly understand a plethora of real-world materials The goal of this humorous primer entertaining to read is to truly serve but not repel the reader. Recent in-person and also virtual summer schools in Europe and Asia have demonstrated the need for such a primer, also to be used for self-training

Handbook of Computational Chemistry

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Author : Jerzy Leszczynski
Publisher : Springer Science & Business Media
ISBN 13 : 9400707118
Total Pages : 1451 pages
Book Rating : 4.4/5 (7 download)

Book Synopsis Handbook of Computational Chemistry by : Jerzy Leszczynski

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.

Molecular Simulation on Cement-Based Materials

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Author : Dongshuai Hou
Publisher : Springer Nature
ISBN 13 : 9811387117
Total Pages : 205 pages
Book Rating : 4.8/5 (113 download)

Book Synopsis Molecular Simulation on Cement-Based Materials by : Dongshuai Hou

Download or read book Molecular Simulation on Cement-Based Materials written by Dongshuai Hou and published by Springer Nature. This book was released on 2019-09-26 with total page 205 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a number of studies on the molecular dynamics of cement-based materials. It introduces a practical molecular model of cement-hydrate, delineates the relationship between molecular structure and nanoscale properties, reveals the transport mechanism of cement-hydrate, and provides useful methods for material design. Based on the molecular model presented here, the book subsequently sheds light on nanotechnology applications in the design of construction and building materials. As such, it offers a valuable asset for researchers, scientists, and engineers in the field of construction and building materials.

Spin Chemical Physics of Graphene

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Author : Elena Sheka
Publisher : CRC Press
ISBN 13 : 1351858599
Total Pages : 395 pages
Book Rating : 4.3/5 (518 download)

Book Synopsis Spin Chemical Physics of Graphene by : Elena Sheka

Download or read book Spin Chemical Physics of Graphene written by Elena Sheka and published by CRC Press. This book was released on 2017-11-23 with total page 395 pages. Available in PDF, EPUB and Kindle. Book excerpt: Graphene’s nickname ‘miracle material’ normally means the material superior properties. However, all these characteristics are only the outward manifestation of the wonderful nature of graphene. The real miracle of graphene is that the specie is a union of two entities: a physical - and a chemical one, each of which is unique in its own way. The book concerns a very close interrelationship between graphene physics and chemistry as expressed via typical spin effects of a chemical physics origin. Based on quantum-chemical computations, the book is nevertheless addressed to the reflection of physical reality and it is aimed at an understanding of what constitutes graphene as an object of material science – sci graphene – on the one hand, and as a working material- high tech graphene - for a variety of attractive applications largely discussed and debated in the press, on the other. The book is written by a user of quantum chemistry, sufficiently experienced in material science, and the chemical physics of graphene is presented as the user view based on results of extended computational experiments in tight connection with their relevance to physical and chemical realities. The experiments have been carried out at the same theoretical platform, which allows considering different sides of the graphene life at the same level in light of its chemical peculiarity.

Polish Quantum Chemistry from Kołos to Now

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Author : Monika Musial
Publisher : Elsevier
ISBN 13 : 0443185956
Total Pages : 438 pages
Book Rating : 4.4/5 (431 download)

Book Synopsis Polish Quantum Chemistry from Kołos to Now by : Monika Musial

Download or read book Polish Quantum Chemistry from Kołos to Now written by Monika Musial and published by Elsevier. This book was released on 2023-06-05 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz calculations to the quantum-electrodynamic treatment of the hydrogen molecule: competition between theory and experiment, Review: How to make symmetry-adapted perturbation theory more accurate, Review: Advanced models of coupled cluster theory for the ground, excited and ionized states, Can orbital basis sets compete with explicitly correlated ones for few-electron systems?, Converging high-level equation-of-motion coupled-cluster energetics with the help of Monte Carlo and selected configuration interaction, and more. Additional chapters cover Coupled cluster downfolding techniques: a review of existing applications in classical and quantum computing for chemical systems, Exploring the attosecond laser-driven electron dynamics in the hydrogen molecule with different real-time time-dependent configuration interaction approaches, Molecular systems in spatial confinement: variation of linear and nonlinear electrical response of molecules in the bond dissociation processes, and much more. - Updates on the latest developments and performance of SAPT - Presents key theory and applications of high precision calculations for few electron systems - Includes discussions on the development and applications of the DFT approach

Bond Orders and Energy Components

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Author : István Mayer
Publisher : CRC Press
ISBN 13 : 1420090127
Total Pages : 240 pages
Book Rating : 4.4/5 (2 download)

Book Synopsis Bond Orders and Energy Components by : István Mayer

Download or read book Bond Orders and Energy Components written by István Mayer and published by CRC Press. This book was released on 2016-10-14 with total page 240 pages. Available in PDF, EPUB and Kindle. Book excerpt: While modern computational methods can provide us with the wave function of a molecule in numerical form, most computer programs lack the sophisticated tools needed to extract chemical concepts from these wave functions. Saving researchers vast time and potential confusion, this volume collects and organizes those validated tools currently scattered throughout the literature and details their application. It provides immediate access for those needing to calculate such critical factors as bond order and valence indices, and atomic and diatomic contributions to molecular energy. Supporting material is available for download from the authors' continually updated website.

Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys

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Author : John A. Moriarty
Publisher : Oxford University Press
ISBN 13 : 0192555359
Total Pages : 593 pages
Book Rating : 4.1/5 (925 download)

Book Synopsis Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys by : John A. Moriarty

Download or read book Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys written by John A. Moriarty and published by Oxford University Press. This book was released on 2023-08-15 with total page 593 pages. Available in PDF, EPUB and Kindle. Book excerpt: Atomistic computer simulations are often at the heart of modern attempts to predict and understand the physical properties of real materials, including the vast domain of metals and alloys. Historically, highly simplified empirical potentials have been used to provide the interatomic forces needed to perform such simulations, but true predictive power in these materials emanates from fundamental quantum mechanics. In metals and alloys especially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of quantum mechanics, is to course-grain the underlying electronic structure of the material and systematically derive quantum-based interatomic potentials from first-principles. This book spans the entire process from foundation in fundamental theory, to the development of accurate quantum-based potentials for real materials, to the wide-spread application of the potentials to the atomistic simulation of structural, thermodynamic, defect and mechanical properties of metals and alloys.

Optical Properties Of Low-dimensional Materials, Vol 2

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Author : Tetsuo Ogawa
Publisher : World Scientific
ISBN 13 : 9814497754
Total Pages : 470 pages
Book Rating : 4.8/5 (144 download)

Book Synopsis Optical Properties Of Low-dimensional Materials, Vol 2 by : Tetsuo Ogawa

Download or read book Optical Properties Of Low-dimensional Materials, Vol 2 written by Tetsuo Ogawa and published by World Scientific. This book was released on 1998-08-06 with total page 470 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book surveys recent theoretical and experimental studies of optical properties of low-dimensional materials. As an extended version of Optical Properties of Low-Dimensional Materials (Volume 1, published in 1995 by World Scientific), Volume 2 covers a wide range of interesting low-dimensional materials including both inorganic and organic systems, such as disordered polymers, deformable molecular crystals, dilute magnetic semiconductors, SiGe/Si short-period superlattices, GaAs quantum wires, semiconductor microcavities, and photonic crystals. There are excellent review articles by promising researchers in each field. All the materials introduced in this book yield new optical phenomena originating from their mesoscopic and low-dimensional electronic characters and electron-lattice couplings, which offer a new research field of materials science as well as condensed-matter and optical physics. Volumes 1 and 2 are interrelated but can be read independently. They are pitched at the level of graduate students and are useful to both students and scientists.

Lietuvos Fizikos Žurnalas

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Author :
Publisher :
ISBN 13 :
Total Pages : 566 pages
Book Rating : 4.8/5 (15 download)

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Download or read book Lietuvos Fizikos Žurnalas written by and published by . This book was released on 2005 with total page 566 pages. Available in PDF, EPUB and Kindle. Book excerpt:

A Matter of Density

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Author : N. Sukumar
Publisher : John Wiley & Sons
ISBN 13 : 1118431723
Total Pages : 263 pages
Book Rating : 4.1/5 (184 download)

Book Synopsis A Matter of Density by : N. Sukumar

Download or read book A Matter of Density written by N. Sukumar and published by John Wiley & Sons. This book was released on 2012-09-18 with total page 263 pages. Available in PDF, EPUB and Kindle. Book excerpt: The origins and significance of electron density in the chemical, biological, and materials sciences Electron density is one of the fundamental concepts underlying modern chemistry and one of the key determinants of molecular structure and stability. It is also the basic variable of density functional theory, which has made possible, in recent years, the application of the mathematical theory of quantum physics to chemical and biological systems. With an equal emphasis on computational and philosophical questions, A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences addresses the foundations, analysis, and applications of this pivotal chemical concept. The first part of the book presents a coherent and logically connected treatment of the theoretical foundations of the electron density concept. Discussion includes the use of probabilities in statistical physics; the origins of quantum mechanics; the philosophical questions at the heart of quantum theory, like quantum entanglement; and methods for the experimental determination of electron density distributions. The remainder of the book deals with applications of the electron density concept in the chemical, biological, and materials sciences. Contributors offer insights on how a deep understanding of the origins of chemical reactivity can be gleaned from the concepts of density functional theory. Also discussed are the applications of electron density in molecular similarity analysis and electron density-derived molecular descriptors, such as electrostatic potentials and local ionization energies. This section concludes with some applications of modern density functional theory to surfaces and interfaces. An essential reference for students as well as quantum and computational chemists, physical chemists, and physicists, this book offers an unparalleled look at the development of the concept of electron density from its inception to its role in density functional theory, which led to the 1998 Nobel Prize in Chemistry.

Indian Journal of Chemistry

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Author :
Publisher :
ISBN 13 :
Total Pages : 748 pages
Book Rating : 4.F/5 ( download)

Book Synopsis Indian Journal of Chemistry by :

Download or read book Indian Journal of Chemistry written by and published by . This book was released on 2000 with total page 748 pages. Available in PDF, EPUB and Kindle. Book excerpt: