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A Chemists Guide to Density Functional Theory

clearly written exposition of density functional theory: its basis, concepts, terms, implementation, and performance in diverse applications;

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New Horizons in Density Functional Theory

Challenges for large scale simulation Strong correlation in density-functional theory New approaches to study excited states in density-functional;

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Conceptual Density Functional Theory and Its Application in the Chemical Domain

In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It;

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Conceptual Density Functional Theory and Its Application in the Chemical Domain

In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It;

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Density Functional Theory in Quantum Chemistry

In this book, density functional theory (DFT) is introduced within the overall context of quantum chemistry. DFT has become the most;

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Density Functional Theory II

Density Functional Theory II is een boek van F. A. Buot;

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Relativistic Density Functional For Nuclear Structure

This book aims to provide a detailed introduction to the state-of-the-art covariant density functional theory, which follows the Lorentz;

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The Fundamentals of Density Functional Theory

The Fundamentals of Density Functional Theory is een boek van Helmut Eschrig;

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Computational Organic Chemistry

molecules. New coverage includes: significant problems with standard DFT (density functional theory) methods; ways to address these problems;

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Density Functional Theory

Density Functional Theory (DFT) is a quantum mechanical modelling method, used in physics and chemistry to investigate the electronic;

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Density Functional Theory and Its Application to Materials

construction of exchange-correlation functionals used in density functional theory for ground and excited states are presented. Applications to;

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Relativistic Methods for Chemists

relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use;

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Recent Progress In Orbital-free Density Functional Theory

This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory;

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Orbital Interaction Theory of Organic Chemistry

of Organic Chemistry includes a completely new chapter on organometallics, increased coverage of density functional theory, many new application;

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Theoretical & Computational Developments In Modern Density Functional Theory

of density functional theory (DFT). Ever since its inception, the theory has come a long way. Despite the fact that there are many disconcerting open;

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Quantum Theory

Quantum Theory: Density, Condensation, and Bonding presents in a unitary manner the main actual theories of matter, mainly the density;

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Quantum Theory

Quantum Theory: Density, Condensation, and Bonding presents in a unitary manner the main actual theories of matter, mainly the density;

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Quantal Density Functional Theory II

In my original proposal to Springer for a book on Quantal Density Functional Theory, I had envisaged one that was as complete in its;

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Drug Design Strategies

This book documents the latest research into the theory and application of force-fields, semi-empirical molecular orbital, density;

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Materials Modelling Using Density Functi

use density functional theory as a practical tool for calculating the properties of materials without using any empirical parameters. The;

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Time-Dependent Density-Functional Theory

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally;

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Electronic Structure and Surfaces of Sulfide Minerals

electronic properties of minerals and their relationship to mineral floatability by density functional theory (DFT). This pragmatic guide explores;

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Electron Density and Bonding in Crystals

Electron Density and Bonding in Crystals: Principles, Theory and X-Ray Diffraction Experiments in Solid State Physics and Chemistry;

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New Directions in the Modeling of Organometallic Reactions

based on Density Functional Theory (DFT) have been fully incorporated into the toolbox of organometallic chemists' methods. Nowadays, energy;

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Fundamentals of Inhomogeneous Fluids

display equations.;The contributors treat such subjects as: exact sum rules for inhomogenous fluids, explaining density functional and integral;

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Computing the Optical Properties of Large Systems

combines the linear response formulation of time-dependent density functional theory (TDDFT) with linear-scaling techniques known from ground-state;

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Recent Developments and Applications of Modern Density Functional Theory

The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic;

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