Category Archives: Quantum Chemistry

Thermodynamics in Mineral Sciences: An Introduction

This book presents the fundamental principles of thermodynamics for geosciences, based on the author’s own courses over a number of years. Many examples help to understand how mineralogical problems can be solved by applying thermodynamic principles.

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Time-Dependent Density Functional Theory (Lecture Notes in Physics)

Time-dependent density functional theory (TDDFT) is based on a set of ideas and theorems quite distinct from those governing ground-state DFT, but emphasizing similar techniques. Today, the use of TDDFT is rapidly growing in many areas of physics, chemistry and … Continue reading

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Optically Polarized Atoms: Understanding light-atom interactions

Optically Polarized Atoms is addressed at upper-level undergraduate and graduate students involved in research in atomic, molecular, and optical Physics. It will also be useful to researchers practising in this field. It gives an intuitive, yet sufficiently detailed and rigorous … Continue reading

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A Primer in Density Functional Theory (Lecture Notes in Physics)

Density functional theory (DFT) is by now a well-established method for tackling the quantum mechanics of many-body systems. Originally applied tocompute properties of atoms and simple molecules, DFT has quickly become a work horse for more complex applications in the … Continue reading

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Free Energy Calculations in Rational Drug Design

Free energy calculations represent the most accurate computational method available for predicting enzyme inhibitor binding affinities. Advances in computer power in the 1990s enabled the practical application of these calculations in rationale drug design. This book represents the first comprehensive … Continue reading

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Theoretical Aspects of Transition Metal Catalysis (Topics in Organometallic Chemistry)

Transition metal catalysis belongs to the most important chemical research areas because a ubiquitous number of chemical reactions are catalyzed by transition metal compounds. Many efforts are being made by industry and academia to find new and more efficient catalysts … Continue reading

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Methods of Molecular Quantum Mechanics: An Introduction to Electronic Molecular Structure

This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum … Continue reading

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Stochastic Energetics (Lecture Notes in Physics)

Stochastic Energetics by now commonly designates the emerging field that bridges the gap between stochastic dynamical processes and thermodynamics. Triggered by the vast improvements in spatio-temporal resolution in nanotechnology, stochastic energetics develops a framework for quantifying individual realizations of a … Continue reading

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Methods of Molecular Quantum Mechanics: An Introduction to Electronic Molecular Structure

This advanced text introduces to the advanced undergraduate and graduate student the mathematical foundations of the methods needed to carry out practical applications in electronic molecular quantum mechanics, a necessary preliminary step before using commercial programmes to carry out quantum … Continue reading

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The Jahn-Teller Effect: Fundamentals and Implications for Physics and Chemistry (Springer Series in Chemical Physics)

The Jahn-Teller effect continues to be a paradigm for structural instabilities and dynamical processes in molecules and in the condensed phase. While the basic theorem, first published in 1937, had to await experimental verification for 15 years, the intervening years … Continue reading

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