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Ab Initio Molecular Orbital Theory

phenomena, this book addresses the formulation of theoretical molecular orbital models starting from quantum mechanics, and compares them to;

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Computational Chemistry Using the PC

semi-empirical and ab initio molecular orbital approaches. With significant changes made to adjust for improved technology and increased;

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Molecular Structure

computational structures, ab initio, semi-emperitcal molecular orbital, and molecular mechanics calculations.;

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Ab Initio Molecular Dynamics

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes;

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Ab Initio Molecular Dynamics

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes;

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Valence Bond Methods

Valence bond theory is one of two commonly used methods in molecular quantum mechanics, the other is molecular orbital theory. This book;

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Valence Bond Methods

Valence bond theory is one of two commonly used methods in molecular quantum mechanics, the other is molecular orbital theory. This book;

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Quantum Chemical Approach for Organic Ferromagnetic Material Design

molecular orbital theory from primary Huckel to ab initio levels of theory. Most of the content describes the authors' approach to identify simple;

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Reviews in Computational Chemistry, Volume 2

include conformational search strategies, distance geometry, molecular mechanics, molecular dynamics, ab initio and semiempirical molecular;

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Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy / druk 1

The principal focus of this volume is to illustrate the level of accuracy currently achievable by ab initio quantum chemical calculations;

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Ab Initio Calculations

The book entitled Ab initio Calculations: Methods and Applications provides an overview of the most used ab initio quantum methods and;

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Valency and Bonding

concepts to present a book that is directly based on current ab-initio computational technology. The presentation is highly visual and intuitive;

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Molecular Electronic-Structure Theory

of quantum chemistry as well as for nonspecialists who wish to acquire a thorough understanding of ab initio molecular electronic-structure theory;

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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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Vibronic Coupling Density

book offers a more rational and more convincing path to understanding. It starts from the ab initio molecular Hamiltonian and provides;

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Theory of Molecular Rydberg States

-authored text to focus on the application of multi-channel quantum defect theory (MQDT) and ab initio theory to this special class of molecular;

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Condensed Matter Theories, Volume 20

This volume focuses on the many roles played by ab initio theory, modelling, and high-performance computing in condensed matter and;

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The Potential Distribution Theorem and Models of Molecular Solutions

development, as is the testing of those theoretical results with ab initio molecular dynamics simulations. The book is intended for students taking up;

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The Potential Distribution Theorem and Models of Molecular Solutions

development, as is the testing of those theoretical results with ab initio molecular dynamics simulations. The book is intended for students taking up;

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Advances In Chemical Physics

hydrogen bonds, ab initio quantum molecular dynamics, and many other subjects.;

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Influence of Internal Degrees of Freedom on Electric and Related Molecular Properties

theory and practice of calculating state-specific electric and optical properties based on ab initio quantum chemical calculations. The book;

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Ab Initio Rovibrational Spectroscopy

Since the inception of quantum chemistry in the mid-20th century, the interplay between theory and experiment has continually advanced our;

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Quantum Chemistry

assist in the interpretation of their laboratory findings. A list of 150 landmark papers in ab initio molecular electronic structure methods, it;

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Electronic Structure Methods for Complex Materials

demonstrates its competitiveness for performing ab initio calculations on large and complex models of practical systems. A brief historical account and;

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Multi-Component Molecular Orbital Theory

proton and positron, as well as electron. In particular, the authors introduce their multi-component molecular orbital (MC_MO) methods and multi;

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Molecular Symmetry and Group Theory

The mathematical fundamentals of molecular symmetry and group theory are comprehensibly described in this book. Applications are given;

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Reviews in Computational Chemistry, Volume 31

Construction of Ab Initio Based Potential Energy Surfaces Uncertainty Quantification for Molecular Dynamics;

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