Embedding Method Electronic Structure
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The Embedding Method For Electronic Structure
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Author : John Inglesfield
language : en
Publisher: IOP Publishing Limited
Release Date : 2015
The Embedding Method For Electronic Structure written by John Inglesfield and has been published by IOP Publishing Limited this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015 with Science categories.
Annotation The embedding method is a powerful theoretical and computational technique relevant to many technologically and scientifically important problems. Encompassing important and topical problems in, for example, surface and interface electronic structure, adsorption, the physics of nanostructures, molecular electronics, plasmonics and photonics it has become an important tool for researchers in these fields. More recently it has also been extended into the time domain. This book provides a thorough review of the method which can be used as either an accessible starting point for those wishing to understand and use the method, or as a single reference source for those already applying it in their research.
The Embedding Method For Electronic Structure
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Author : J E Inglesfield
language : en
Publisher: Myprint
Release Date : 2015-12-09
The Embedding Method For Electronic Structure written by J E Inglesfield and has been published by Myprint this book supported file pdf, txt, epub, kindle and other format this book has been release on 2015-12-09 with categories.
Modern Methods For Theoretical Physical Chemistry Of Biopolymers
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Author : Evgeni Starikov
language : en
Publisher: Elsevier
Release Date : 2011-08-11
Modern Methods For Theoretical Physical Chemistry Of Biopolymers written by Evgeni Starikov and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-08-11 with Science categories.
Modern Methods for Theoretical Physical Chemistry of Biopolymers provides an interesting selection of contributions from an international team of researchers in theoretical chemistry. This book is extremely useful for tackling the complicated scientific problems connected with biopolymers' physics and chemistry. The applications of both the classical molecular-mechanical and molecular-dynamical methods and the quantum chemical methods needed for bridging the gap to structural and dynamical properties dependent on electron dynamics are explained. Also included are ways to deal with complex problems when all three approaches need to be considered at the same time. The book gives a rich spectrum of applications: from theoretical considerations of how ATP is produced and used as 'energy currency' in the living cell, to the effects of subtle solvent influence on properties of biopolymers and how structural changes in DNA during single-molecule manipulation may be interpreted.· Presents modern successes and trends in theoretical physical chemistry/chemical physics of biopolymers· Topics covered are of relevant importance to rapidly developing areas in science such as nanotechnology and molecular medicine· Quality selection of contributions from renowned scientists in the field
Electronic Properties Of Solids Using Cluster Methods
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Author : T.A. Kaplan
language : en
Publisher: Springer Science & Business Media
Release Date : 2006-04-11
Electronic Properties Of Solids Using Cluster Methods written by T.A. Kaplan and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2006-04-11 with Science categories.
Proceedings of a Summer School at Michigan State University held in East Lansing, Michigan, July 17-19, 1994
Electronic Structure
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Author :
language : en
Publisher: Elsevier
Release Date : 2000-07-19
Electronic Structure written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2000-07-19 with Technology & Engineering categories.
This book is the second volume in the Handbook of Surface Science series and deals with aspects of the electronic structure of surfaces as investigated by means of the experimental and theoretical methods of physics. The importance of understanding surface phenomena stems from the fact that for many physical and chemical phenomena, the surface plays a key role: in electronic, magnetic, and optical devices, in heterogenous catalysis, in epitaxial growth, and the application of protective coatings, for example. Therefore a better understanding and, ultimately, a predictive description of surface and interface properties is vital for the progress of modern technology. An investigation of surface electronic structure is also central to our understanding of all aspects of surfaces from a fundamental point of view. The chapters presented here review the goals achieved in the field and map out the challenges ahead, both in experiment and theory.
Electronic Structure Crystallography And Functional Motifs Of Materials
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Author : Guo-Cong Guo
language : en
Publisher: John Wiley & Sons
Release Date : 2024-01-08
Electronic Structure Crystallography And Functional Motifs Of Materials written by Guo-Cong Guo and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2024-01-08 with Science categories.
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.
Embedding Method Electronic Structure Hb
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Author : INGLESFIELD
language : en
Publisher:
Release Date : 2022-07-30
Embedding Method Electronic Structure Hb written by INGLESFIELD and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-07-30 with categories.
Handbook On The Physics And Chemistry Of Rare Earths
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Author :
language : en
Publisher: Elsevier
Release Date : 2016-10-31
Handbook On The Physics And Chemistry Of Rare Earths written by and has been published by Elsevier this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-10-31 with Science categories.
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
Fragmentation Toward Accurate Calculations On Complex Molecular Systems
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Author : Mark S. Gordon
language : en
Publisher: John Wiley & Sons
Release Date : 2017-10-23
Fragmentation Toward Accurate Calculations On Complex Molecular Systems written by Mark S. Gordon and has been published by John Wiley & Sons this book supported file pdf, txt, epub, kindle and other format this book has been release on 2017-10-23 with Science categories.
Fragmentation: Toward Accurate Calculations on Complex Molecular Systems introduces the reader to the broad array of fragmentation and embedding methods that are currently available or under development to facilitate accurate calculations on large, complex systems such as proteins, polymers, liquids and nanoparticles. These methods work by subdividing a system into subunits, called fragments or subsystems or domains. Calculations are performed on each fragment and then the results are combined to predict properties for the whole system. Topics covered include: Fragmentation methods Embedding methods Explicitly correlated local electron correlation methods Fragment molecular orbital method Methods for treating large molecules This book is aimed at academic researchers who are interested in computational chemistry, computational biology, computational materials science and related fields, as well as graduate students in these fields.