Download or read book The Design and Application of Polarized Atomic Orbitals for Electronic Structure Calculations written by Michael Scott Lee and published by . This book was released on 2000 with total page 482 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book New Electron Correlation Methods and their Applications and Use of Atomic Orbitals with Exponential Asymptotes written by and published by Academic Press. This book was released on 2021-09-28 with total page 354 pages. Available in PDF, EPUB and Kindle. Book excerpt: Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one 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. In this volume the readers are presented with an exciting combination of themes. 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 Features detailed reviews written by leading international researchers
Download or read book Computational Aspects of Electric Polarizability Calculations written by George Maroulis and published by IOS Press. This book was released on 2006 with total page 542 pages. Available in PDF, EPUB and Kindle. Book excerpt: Covers such subjects as: Ab initio and Density functional theory calculations of electric polarizability and hyperpolarizability, intermolecular forces, aromaticity, electric properties of solvated molecules, NLO materials, Raman intensities, polarizability of metal and semiconductor clusters, relativistic effects on electric properties, and more.
Download or read book Electronic Structure Crystallography and Functional Motifs of Materials written by Guo-Cong Guo and published by John Wiley & Sons. This book was released on 2024-01-09 with total page 245 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electronic Structure Crystallography and Functional Motifs of Materials Detailed resource on the method of electronic structure crystallography for revealing the experimental electronic structure and structure-property relationships of functional materials Electronic Structure Crystallography and Functional Motifs of Materials describes electronic structure crystallography and functional motifs of materials, two of the most challenging topics to realize the rational design of high-performance functional materials, emphasizing the physical properties and structure-property relationships of functional materials using nonlinear optical materials as examples. The text clearly illustrates how to extract experimental electronic structure information and relevant physicochemical properties of materials based on the theories and methods in X-ray crystallography and quantum chemistry. Practical skills of charge density studies using experimental X-ray sources are also covered, which are particularly important for the future popularization and development of electron structure crystallography. This book also introduces the related theories and refinement techniques involved in using scattering methods (mainly X-ray single-crystal diffraction, as well as polarized neutron scattering and Compton scattering) to determine experimental electronic structures, including the experimental electron density, experimental electron wavefunction, and experimental electron density matrix of crystalline materials. Electronic Structure Crystallography and Functional Motifs of Materials includes information on: Basic framework and assumptions of the first-principle calculations, density matrix and density function, and Hartree-Fock (HF) and Kohn-Sham (KS) methods Analysis of topological atoms in molecules, chemical interaction analysis, coarse graining and energy partition of the density matrix, and restricted space partition Principles of electronic structure measurement, including thermal vibration analysis, scattering experiments, and refinement algorithm for experimental electronic structure Independent atom model, multipole model, X-ray constrained wavefunction model, and other electron density models Electronic Structure Crystallography and Functional Motifs of Materials is an ideal textbook or reference book for graduate students and researchers in chemistry, physics, and material sciences for studying the structures and properties of functional crystalline materials.
Download or read book Atoms Molecules and Clusters in Electric Fields written by George Maroulis and published by Imperial College Press. This book was released on 2006 with total page 694 pages. Available in PDF, EPUB and Kindle. Book excerpt: With the central importance of electric polarizability and hyperpolarizability for a wide spectrum of activities, this book charts the trends in the accurate theoretical determination of these properties in specialized fields. The contributions include reviews and original papers that extend from methodology to applications in specific areas of primary importance such as cluster science and organic synthesis of molecules with specific properties.
Download or read book Electron Densities in Molecular and Molecular Orbitals written by J.R. Van Wazer and published by Elsevier. This book was released on 2012-12-02 with total page 117 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron Densities in Molecules and Molecular Orbitals aims to explain the subject of molecular orbitals without having to rely much on its mathematical aspect, making it more approachable to those who are new to quantum chemistry. The book covers topics such as orbitals in quantum-chemical calculations; electronic ionizations and transitions; molecular-orbital change distributions; orbital transformations and calculations not involving orbitals; and electron densities and shapes in atoms and molecules. Also included in the book are the cross-sectional plots of electron densities of compounds such as organic compounds like methane, ethane, and ethylene; monomeric lithium fluoride and monomeric methyl lithium; hydrogen cyanide and methinophosphide; and monomeric borane and diborane. The text is recommended for those who have begun taking an interest in quantum chemistry but do not wish to deal yet with the mathematics part of the subject.
Download or read book Orbitals in Chemistry written by Victor M. S. Gil and published by Cambridge University Press. This book was released on 2000-08-10 with total page 336 pages. Available in PDF, EPUB and Kindle. Book excerpt: This text presents a unified and up-to-date discussion of the role of atomic and molecular orbitals in chemistry, from the quantum mechanical foundations to the recent developments and applications. The discussion is mainly qualitative, largely based on symmetry arguments. It is felt that a sound mastering of the concepts and qualitative interpretations is needed, especially when students are becoming more and more familiar with numerical calculations based on atomic and molecular orbitals. The text is mathematically less demanding than most traditional quantum chemistry books but still retains clarity and rigour. The physical insight is maximized and abundant illustrations are used. The relationships between the more formal quantum mechanical formalisms and the traditional chemical descriptions of chemical bonding are critically established. This book is of primary interest to undergraduate chemistry students and others taking courses of which chemistry is a significant part.
Download or read book Application of the Method of Linear Combination of Atomic Orbitals for Calculating the Electronic Band Structure of Titanium Silicide written by Charlotte Ann Tatsch and published by . This book was released on 2001 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Molecular Orbitals written by Pierpaolo (Pier) Morgante and published by American Chemical Society. This book was released on 2023-04-19 with total page 202 pages. Available in PDF, EPUB and Kindle. Book excerpt: Electron orbitals of molecules, or molecular orbitals (MOs), are ubiquitous in chemistry. It is difficult to imagine modern research in chemistry, materials chemistry, chemical engineering, and related fields—in the broader sense—without the insight that is offered by the description of electronic structure in terms of atomic and molecular orbitals. Despite its importance, orbital theory, and MO theory, in particular, is not always taught rigorously in the chemistry curriculum. This primer is meant to introduce the aspiring chemist to the ideas underlying MO theory, to make it clear what MOs are and what they are not, and to showcase selected qualitative and quantitative applications of MO theory with a strong emphasis on the visualization of orbitals.
Download or read book Numerical Determination of the Electronic Structure of Atoms Diatomic and Polyatomic Molecules written by M. Defranceschi and published by Springer. This book was released on 2011-09-27 with total page 360 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum mechanical calculations in physics, chemistry and biology are widely recognized as useful interpretative and predictive tools. Unfortunately, they are plagued by unfavorable convergence limitations due to the use of finite linear combinations of basis functions. With the current computer technologies, there is a possible way out to the situation by solving numerically the corresponding wave equations. The present interest and need for numerical determination of electronic structure of atoms, diatomic and poly atomic molecules led us to organize a NATO-ARW devoted to these questions. The aim of the meeting was to provide a review of the state of the art about techniques and applications. The organizing committee consisted of Drs. G. Berthier, P. Claverie, M. Defranceschi, J. Delhalle, H.J. Monkhorst and P. Pyykk6. It was a great sorrow for us to be informed in January 88 of the death of Professor P. Claverie who supported so enthusiastically the idea of having such a meeting organized. The NATO Advanced Research Worshop on : " Numerical Determination of the Electronic Structure of Atoms, Diatomic and Poly atomic Molecules" was held at Versailles (France) from April 17th till April 22th, 1988.
Download or read book Molecular Modeling for the Design of Novel Performance Chemicals and Materials written by Beena Rai and published by CRC Press. This book was released on 2012-03-23 with total page 400 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models.
Download or read book Orbital Dependent Functionals written by Xiao Xu and published by . This book was released on 2011 with total page 182 pages. Available in PDF, EPUB and Kindle. Book excerpt: This thesis explores the formulation and numerical implementation of orbital dependent exchange-correlation functionals within electronic structure calculations. These orbital-dependent exchange-correlation functionals have recently received renewed attention as a means to improve the physical representation of electron interactions within electronic structure calculations. In particular, electron self-interaction terms can be avoided. In this thesis, an orbital-dependent functional is considered in the context of Hartree-Fock (HF) theory as well as the Optimized Effective Potential (OEP) method and the approximate OEP method developed by Krieger, Li, and Iafrate, known as the KLI approximation. In this thesis, the Fock exchange term is used as a simple well-defined example of an orbital-dependent functional. The Projected Augmented Wave (PAW) method developed by P.E. Blöchl has proven to be accurate and efficient for electronic structure calculations for local and semi-local functions because of its accurate evaluation of interaction integrals by controlling multiple moments. We have extended the PAW method to treat orbitaldependent functionals in Hartree-Fock theory and the Optimized Effective Potential method, particularly in the KLI approximation. In the course of study we develop a frozen-core orbital approximation that accurately treats the core electron contributions for above three methods. The main part of the thesis focuses on the treatment of spherical atoms. We have investigated the behavior of PAW-Hartree Fock and PAWKLI basis, projector, and pseudopotential functions for several elements throughout the periodic table. We have also extended the formalism to the treatment of solids in a plane wave basis and implemented PWPAW-KLI code, which will appear in future publications.
Download or read book American Doctoral Dissertations written by and published by . This book was released on 2000 with total page 816 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Nuclear Science Abstracts written by and published by . This book was released on 1976 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Fundamentals and Sensing Applications of 2D Materials written by Chandra Sekhar Rout and published by Woodhead Publishing. This book was released on 2019-06-15 with total page 512 pages. Available in PDF, EPUB and Kindle. Book excerpt: Fundamentals and Sensing Applications of 2D Materials provides a comprehensive understanding of a wide range of 2D materials. Examples of fundamental topics include: defect and vacancy engineering, doping and advantages of 2D materials for sensing, 2D materials and composites for sensing, and 2D materials in biosystems. A wide range of applications are addressed, such as gas sensors based on 2D materials, electrochemical glucose sensors, biosensors (enzymatic and non-enzymatic), and printed, stretchable, wearable and flexible biosensors. Due to their sub-nanometer thickness, 2D materials have a high packing density, thus making them suitable for the fabrication of thin film based sensor devices. Benefiting from their unique physical and chemical properties (e.g. strong mechanical strength, high surface area, unparalleled thermal conductivity, remarkable biocompatibility and ease of functionalization), 2D layered nanomaterials have shown great potential in designing high performance sensor devices. Provides a comprehensive overview of 2D materials systems that are relevant to sensing, including transition metal dichalcogenides, metal oxides, graphene and other 2D materials system Includes information on potential applications, such as flexible sensors, biosensors, optical sensors, electrochemical sensors, and more Discusses graphene in terms of the lessons learned from this material for sensing applications and how these lessons can be applied to other 2D materials
Download or read book New Electron Correlation Methods and Their Applications and Use of Atomic Orbitals with Exponential Asymptotes written by Philip E. Hoggan and published by . This book was released on 2021 with total page 334 pages. Available in PDF, EPUB and Kindle. Book excerpt: "Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field one 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. In this volume the readers are presented with an exciting combination of themes."--publisher's web page, viewed September 28, 2021.
Download or read book Electronic Structure written by Richard M. Martin and published by Cambridge University Press. This book was released on 2004-04-08 with total page 658 pages. Available in PDF, EPUB and Kindle. Book excerpt: An important graduate textbook in condensed matter physics by highly regarded physicist.
