Overview

Density Functional Theory (DFT) is a quantum mechanical modelling method, used in physics and chemistry to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. This book provides current research in the study of the principles, applications and analysis of Density Functional Theory (DFT). Topics discussed include density functional treatment of interactions and chemical reactions at interfaces; applications of DFT calculations to lithium carbenoids and magnesium carbenoids; thermoelectric properties of low-dimensional materials by DFT; using DFT computations on the radical scavenging activity studies of natural phenolic compounds; polarisability of C60/C70 fullerene [2+1]- and [1+1]-adducts; DFT application to the calculation of properties of di- and trimethylnaphthalenes; transport calculations of organic materials; the evolution of DFT; the capabilities of DFT for materials design of alloys; and the fundamentals of energy density functionality in nuclear physics.

Full Product Details

Author:   Joseph Morin ,  Jean Marie Pelletier
Publisher:   Nova Science Publishers Inc
Imprint:   Nova Science Publishers Inc
Dimensions:   Width: 18.00cm , Height: 2.30cm , Length: 26.00cm
Weight:   0.776kg
ISBN:  

9781624179549

ISBN 10:   1624179541
Pages:   322
Publication Date:   01 July 2013
Audience:   College/higher education ,  Professional and scholarly ,  Postgraduate, Research & Scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   In Print  
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Table of Contents

Preface; Density Functional Treatment of Interactions & Chemical Reactions at Interfaces; Applications of Density Functional Theory Calculations to Lithium Carbenoids & Magnesium Carbenoids; On the Prediction of Thermoelectric Properties of Low-Dimensional Materials by Density-Functional Theory; On the Use of DFT Computations to the Radical Scavenging Activity Studies of Natural Phenolic Compounds; Polarizability of C60/C70 Fullerene [2+1]- & [1+1]-Adducts: A DFT-Prognosis; The Application of Density Functional Theory to Calculation of Properties of Environmentally Important Species Di- & Trimethylnaphthalenes; Transport of Organic Materials: From Molecules to Organic Semiconductors; Modern Density Functional Theory: A Useful Tool for Computational Chemists; Alloy-Based Design of Materials from First Principles: An Application to Functional Hard Coatings; Energy Density Functional in Nuclear Physics; Index.

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