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57Fe Moessbauer Spectroscopic & Density Functional Theory (DFT) Study on the Interactions of the Metal Ion with Monosaccharides

of the Moessbauer data showed that the metal ion in the Fe-chitosan complex is in the high-spin ferric state and that it has an internal magnetic;

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Density Functional Theory

research in the study of the principles, applications and analysis of Density Functional Theory (DFT). Topics discussed include density functional;

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New Horizons in Density Functional Theory

Density functional theory (DFT) is today's most widely used method for practical computational electronic structure calculations across;

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Advances in Materials Science Research

bioceramics; eco-friendly epoxy thermosets; polymer materials for advanced optical applications; Density Functional Theory (DFT) studies of metal;

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Energy Level Alignment and Electron Transport Through Metal/Organic Contacts

performance. Traditional methods based on density functional theory (DFT), are not appropriate for analyzing them because they underestimate the;

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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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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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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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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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A Chemists Guide to Density Functional Theory

Density Functional Theory is exactly what the title suggests. It should be an invaluable source of insight and knowledge for many chemists using;

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Ion Correlations at Electrified Soft Matter Interfaces

correlations from weak to strong while monitoring their influence on ion distributions at the nanometer scale with X-ray reflectivity and on the;

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Principles and Applications of Quantum Chemistry

bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT;

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Chemical Reactivity Theory

In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical;

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Ion Beams in Materials Processing and Analysis

A comprehensive review of ion beam application in modern materials research is provided, including the basics of ion beam physics and;

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Biomolecular Structure and Dynamics

studies of the structure of proteins in water by Fourier transform IR, and density functional theory. Metal-ligand interactions, DFT treatment;

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Electronic Structure and Surfaces of Sulfide Minerals

Electronic Structure and Surfaces of Sulfide Minerals: Density Functional Theory and Applications examines the mineral structure and;

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Molecular Modeling of Inorganic Compounds

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique;

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Concepts and Methods in Modern Theoretical Chemistry

written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT;

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Concepts and Methods in Modern Theoretical Chemistry

written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT;

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Structure Property Correlations for Nanoporous Materials

modeling, placing a heavy focus on Monte Carlo simulation. It examines density functional theory (DFT) and local reactivity descriptors. It also;

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Structure Property Correlations for Nanoporous Materials

modeling, placing a heavy focus on Monte Carlo simulation. It examines density functional theory (DFT) and local reactivity descriptors. It also;

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Nucleic Acid-Metal Ion Interactions

polyanions the structure and biological function of these biopolymers depends strongly on their association with metal ions. While this intimate;

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Quantum Theory

of density, condensation, and bonding. The book compiles, for the first time, the density functional theory with Bose-Einstein condensation and;

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Quantum Theory

of density, condensation, and bonding. The book compiles, for the first time, the density functional theory with Bose-Einstein condensation and;

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Electronic Structure Methods for Complex Materials

Density functional theory (DFT) has blossomed in the past few decades into a powerful tool that is used by experimentalists and;

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Ideas of Quantum Chemistry

motions, density functional theory (DFT), electric and magnetic fields, intermolecular interactions, chemical reactions and information processing;

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Synthesis of Functional Nanomaterials for Electrochemical Energy Storage

of nanomaterials with different dimensions and their applications in electrochemical energy storage. It also discusses the synthesis of functional;

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