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Electronic Structure Calculations

Electronic Structure Calculations on Graphics Processing Units: From Quantum Chemistry to Condensed Matter Physics provides an overview;

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Electronic, Atomic and Molecular Calculations

The Generator Coordinate Method (GCM) is a mathematical tool for the understanding of stable atomic nuclei. Electronic, Atomic and;

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Strong Coulomb Correlations in Electronic Structure Calculations

interaction between electrons, or electron correlation, plays an important role in describing their electronic strucuture, and the standard methods;

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Strong Coulomb Correlations in Electronic Structure Calculations

interaction between electrons, or electron correlation, plays an important role in describing their electronic strucuture, and the standard methods;

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Novel Materials Design and Properties

materials' growth, morphologies, and electrical and magnetic properties as well as related first principles, electronic structure calculations;

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Electronic Structure Calculations for Solids and Molecules

Electronic structure problems are studied in condensed matter physics and theoretical chemistry to provide important insights into the;

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Orbital Approach To The Electronic Structure Of Solids

is provided by the band theory approach to the electronic structure of solids. The chemically insightful concept of orbital interaction and the;

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Electronic Structure Of Materials

This textbook provides an up-to-date account of modern thinking about the electronic structure and properties of crystalline and non;

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Quantum Chemistry

mechanics, atomic structure, and molecular electronics, and clearly demonstrates the usefulness and limitations of current quantum-mechanical;

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Electronic Structure of Materials

, Electronic Structure of Materials helps advanced undergraduate and graduate students understand electronic structure methods and enables them to use;

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Computational Inorganic and Bioinorganic Chemistry

Over the past several decades there have been major advances in our ability to computationally evaluate the electronic structure;

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Modelling Molecular Structure and Reactivity in Biological Systems

Reactivity in Biological Systems covers three main areas in computational chemistry; structure (conformational and electronic), reactivity and design;

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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy / druk 1

to obtain accurate results for rather large molecular systems. For example, the electronic spectra of the nucleic acid base monomer;

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A Mathematical Introduction to Electronic Structure Theory

Based on first principle quantum mechanics, electronic structure theory is widely used in physics, chemistry, materials science, and;

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Computational Methods in Lanthanide and Actinide Chemistry

The f-elements and their compounds often possess an unusually complex electronic structure, governed by the high number of electronic;

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The Determination and Interpretation of Molecular Wave Functions

have been developed for the determination and interpretation of molecular wave functions. Although a comprehensive theory of the electronic;

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Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems

Novel Electronic Structure Theory: General Innovations and Strongly Correlated Systems, Volume 76, the latest release in the Advances;

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Valence Bond Methods

domain. The book will be of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical;

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Valence Bond Methods

domain. The book will be of primary interest to researchers and students working on electronic theory and computation in chemistry and chemical;

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Physical Properties of the Low-Dimensional A3B6 & A3B3C62 Compounds

The authors present the first monograph on electronic properties, lattice dynamics and phase transitions in TlX and TlMX2 (M = Ga, In; X;

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Molecular Electronic-Structure Theory

of modern molecular electronic-structure theory. Topics covered in the book include: * Second quantization with spin adaptation * Gaussian basis;

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Cooperative Phenomena in Jahn-Teller Crystals

to the collapse of the Soviet Union, chemists in the West devoted lit to relationships between molecular electronic structure and tle;

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First-Principle vs Experimental Design of Nanomaterials

: Electronic structure calculations and molecular simulation methods. Molecular simulation methods are limited in their application since they cannot;

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Quantum Chemistry and Dynamics of Excited States

An introduction to the rapidly evolving methodology of electronic excited states For academic researchers, postdocs, graduate and;

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Reviews in Computational Chemistry, Volume 2

, electrostatic potentials, electronic spectroscopy, molecular property correlations, and the computational chemistry literature. Methodologies described;

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Multiscale Materials Modelling

their applications. The various chapters cover the spectrum of scales in modelling methodologies, including electronic structure calculations;

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Modern Spectroscopy

theory and applications to structure determination and chemical analysis. It covers rotational, vibrational, electronic, photoelectron and Auger;

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