Lecture Notes in Chemistry – serie

This book provides an introduction to many-body methods for applications in quantum chemistry. These methods, originating in field-theory, offer an alternative to conventional quantum-chemical approaches to the treatment of the many-electron problem in molecules. Starting with a general introduction to the atomic and molecular many-electron problem, the book then develops a stringent formalism of field-theoretical many-body theory, culminating in the diagrammatic perturbation expansions of many-body Green's functions or propagators in terms of Feynman diagrams. It also introduces and analyzes practical computational methods, such as the field-tested algebraic-diagrammatic construction (ADC) schemes. The ADC concept can also be established via a wave-function based procedure, referred to as intermediate state representation (ISR), which bridges the gap between propagator and wave-function formulations. Based on the current rapid increase in computer power and the development of efficient computational methods, quantum chemistry has emerged as a potent theoretical tool for treating ever-larger molecules and problems of chemical and physical interest. Offering an introduction to many-body methods, this book appeals to advanced students interested in an alternative approach to the many-electron problem in molecules, and is suitable for any courses dealing with computational methods in quantum chemistry.

In this concise book, the author presents the essentials every chemist needs to know about how to obtain reliable measurement results. Starting with the basics of metrology and the metrological infrastructure, all relevant topics – such as traceability, calibration, chemical reference materials, validation and uncertainty – are covered.

This book presents a detailed look at experimental and computational techniques for accurate structure determination of free molecules. The most fundamental property of a molecule is its structure – it is a prerequisite for determining and understanding most other important properties of molecules.

This book presents a detailed look at experimental and computational techniques for accurate structure determination of free molecules. The most fundamental property of a molecule is its structure – it is a prerequisite for determining and understanding most other important properties of molecules.

This book addresses the nature of the chemical bond in inorganic and coordination compounds. In the case of inorganic molecules, a convenient approximation comes from symmetry, which constrains both the electronic energies and the chemical bonds.

This book addresses the nature of the chemical bond in inorganic and coordination compounds. In the case of inorganic molecules, a convenient approximation comes from symmetry, which constrains both the electronic energies and the chemical bonds.

This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful asa guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.

This book addresses the construction and application of the major types of basis sets for computational chemistry calculations. In addition to a general introduction, it includes mathematical basics and a discussion of errors arising from incomplete or inappropriate basis sets. The different chapters introduce local orbitals and orbital localization as well as Slater-type orbitals and review basis sets for special applications, such as those for correlated methods, solid-state calculations, heavy atoms and time-dependent adaptable Gaussian bases for quantum dynamics simulations. This detailed review of the purpose of basis sets, their design, applications, possible problems and available solutions provides graduate students and beginning researchers with information not easily obtained from the available textbooks and offers valuable supporting material for any quantum chemistry or computational chemistry course at the graduate and/or undergraduate level. This book is also useful asa guide for researchers who are new to computational chemistry but are willing to extend their research tools by applying such methods.

Featuring high-quality structural data and presenting modern techniques of their determinations by quantum chemistry, high-resolution spectroscopy and electron diffraction, the book is an indispensable resource for graduate students and professional scientists specializing in structural chemistry and other related fields.

Featuring high-quality structural data and presenting modern techniques of their determinations by quantum chemistry, high-resolution spectroscopy and electron diffraction, the book is an indispensable resource for graduate students and professional scientists specializing in structural chemistry and other related fields.

The described methods are very general and can easily be implemented for calculating various properties and parameters such as mosquito repelling activity, ionic liquid properties, local aromaticity of ring molecules, log P's, pKa's, LD50, corrosion inhibition activities, and Lewis acidities and basicities – to only name a few.

This book covers the latest technologies and challenges for water reuse and unconventional water resources.

This book, the first volume of a two-part monograph, is centered on key background fundamentals and results, and on the  description of the State- and Property-Specific Approach (SPSA) to the construction and implementation of efficacious methods for the quantitative solution of various types of time-independent or time-dependent problems in Quantum Chemistry and in Atomic, Molecular, Optical, and Chemical Physics. By going beyond the standard many-electron problem for ground states, the discussion mainly addresses the key aspects of the SPSA methodology for the calculation of wavefunctions of excited discrete states and of resonance (autoionizing) states that are tailored to each property or phenomenon of interest. In particular, the SPSA uses state-specific function spaces and practicable computational methods that allow insightful and economic descriptions of excited-state electronic structures and the systematic calculation of the interplay between electronic structures (including electron correlations) on the one hand and spectra and dynamics on the other. The Hamiltonians (nonrelativistic or relativistic) are either field-free or include weak or strong electromagnetic fields that may be static, or periodic, or pulsed. The arguments and commentary in both volumes of the monograph are supported by a plethora of numerical examples and by comparisons with experiment.

This book, the second volume of a two-part monograph, consists mainly of State- and Property-Specific Approach (SPSA) formulations for the efficient calculation of properties and of phenomena in N-electron atoms and molecules. Its bulk deals with nonperturbative solutions of the many-electron, time-independent or time-dependent Schrӧdinger equations using Hermitian or non-Hermitian (complex energy) constructions that account consistently for the contribution of both the discrete and the multichannel continuous spectra. It covers a wide range of applications, including the prediction of spectra and properties of excited discrete and resonance (autoionizing, autodissociating) states, the construction of diabatic molecular states and their use in real systems for solving problems of reaction and of molecular bonding, multiphoton ionization and dissociation (including tunneling), field-induced partial and total energy shifts and decay rates, properties of negative ions in ground or excited open-shell states, ultrafast electron dynamics and electron rearrangements on femtosecond and attosecond timescales, and other topics.

This monograph provides a comprehensive and practical introduction to molecular docking, a pivotal computational technique in drug design, structural biology, and bioinformatics. It focuses on the theoretical foundations of molecular interactions, explores widely used docking software, and offers hands-on examples to guide readers through real-world applications. Designed for both expert and non-expert researchers, the book serves as an accessible yet rigorous resource, making it an ideal tool for graduate-level courses in computational chemistry or drug discovery.

This lecture notes book presents how enhanced structural information of biomolecular ions can be obtained from interaction with photons of specific frequency - laser light.

This book embraces both traditional and advanced ceramics produced from synthetic or deeply transformed natural raw materials. Following the path of ceramic innovation, this introduction explains electric properties of ceramic conductors, like high-temperature superconductors, reflects on the interaction of material and electromagnetic radiation, presents the importance of voids and defects in the material,  and provides an outlook on most recent developments in the field of ceramics, such as smart  or self-healing materials . It provides a quick grasp of the main points of ceramic thinking and is an ideal starting point for students in the field of chemistry, materials science or solid state physics.

This second edition was updated to include some of the recent developments, such as “increased-valence” structures for 3-electron-3-centre bonding, benzene, electron conduction and reaction mechanisms, spiral chain O4 polymers and recoupled-pair bonding.

This volume reviews the latest trends in organic optoelectronic materials. Each comprehensive chapter allows graduate students and newcomers to the field to grasp the basics, whilst also ensuring that they have the most up-to-date overview of the latest research. Topics include: organic conductors and semiconductors; conducting polymers and conjugated polymer semiconductors, as well as their applications in organic field-effect-transistors; organic light-emitting diodes; and organic photovoltaics and transparent conducting electrodes. The molecular structures, synthesis methods, physicochemical and optoelectronic properties of the organic optoelectronic materials are also introduced and described in detail. The authors also elucidate the structures and working mechanisms of organic optoelectronic devices and outline fundamental scientific problems and future research directions. This volume is invaluable to all those interested in organic optoelectronic materials.

This second edition was updated to include some of the recent developments, such as “increased-valence” structures for 3-electron-3-centre bonding, benzene, electron conduction and reaction mechanisms, spiral chain O4 polymers and recoupled-pair bonding. The author provides qualitative molecular orbital and valence-bond descriptions of the electronic structures for primarily electron-rich molecules, with strong emphasis given to the valence-bond approach that uses “increased-valence” structures. He describes how “long-bond” Lewis structures as well as standard Lewis structures are incorporated into “increased-valence” structures for electron-rich molecules. “Increased-valence” structures involve more electrons in bonding than do their component Lewis structures, and are used to provide interpretations for molecular electronic structure, bond properties and reactivities.  Attention is also given to Pauling “3-electron bonds”, which are usually diatomic components of “increased-valence” structures for electron-rich molecules.

This monograph features what happens when light meets molecules. This edited volume contains contributions from an international array of contributors, and it is divided into sections representing a selection of carefully focussed and connected photochemistry topics: energy, technology, medicine, environmental sciences, and art. In each section one or more chapters illustrates relevant aspects of each field, such as artificial photosynthesis and solar energy conversion (energy), light emitting devices and photochromic dyes (technology), and photodynamic therapy and solar filters (medicine). Aimed at students of all levels and researchers active in photochemistry.

This volume reviews the latest trends in organic optoelectronic materials. Each comprehensive chapter allows graduate students and newcomers to the field to grasp the basics, whilst also ensuring that they have the most up-to-date overview of the latest research. Topics include: organic conductors and semiconductors; conducting polymers and conjugated polymer semiconductors, as well as their applications in organic field-effect-transistors; organic light-emitting diodes; and organic photovoltaics and transparent conducting electrodes. The molecular structures, synthesis methods, physicochemical and optoelectronic properties of the organic optoelectronic materials are also introduced and described in detail. The authors also elucidate the structures and working mechanisms of organic optoelectronic devices and outline fundamental scientific problems and future research directions. This volume is invaluable to all those interested in organic optoelectronic materials.

This lecture notes book presents how enhanced structural information of biomolecular ions can be obtained from interaction with photons of specific frequency - laser light. The methods described in the book "Laser photodissociation and spectroscopy of mass-separated biomolecular ions" make use of the fact that the discrete energy and fast time scale of photoexcitation can provide more control in ion activation. This activation is the crucial process producing structure-informative product ions that cannot be generated with more conventional heating methods, such as collisional activation. The book describes how the powerful separation capabilities and sensitivity of mass spectrometry (MS) can be combined with the structural insights from spectroscopy by measuring vibrational and electronic spectra of trapped analytes.  The implementation of laser-based photodissociation techniques in MS requires basic knowledge of tunable light sources and ion trapping devices. This book introduces the reader to key concepts and approaches in molecular spectroscopy, and the light sources and ion traps employed in such experiments. The power of the methods is demonstrated by spectroscopic interrogation of a range of important biomolecular systems, including peptides, proteins, and saccharides, with laser light in the ultraviolet-visible, and infrared range.  The book "Laser photodissociation and spectroscopy of mass-separated biomolecular ions" is an indispensable resource for students and researchers engaged or interested in this emerging field. It provides the solid background of key concepts and technologies for the measurements, discusses state-of-the-art experiments, and provides an outlook on future developments and applications.

This book embraces both traditional and advanced ceramics produced from synthetic or deeply transformed natural raw materials. Following the path of ceramic innovation, this introduction explains electric properties of ceramic conductors, like high-temperature superconductors, reflects on the interaction of material and electromagnetic radiation, presents the importance of voids and defects in the material,  and provides an outlook on most recent developments in the field of ceramics, such as smart  or self-healing materials . It provides a quick grasp of the main points of ceramic thinking and is an ideal starting point for students in the field of chemistry, materials science or solid state physics.

This book provides a concise introduction to pericyclic and photochemical reactions for organic synthesis. In the first part about pericyclic reactions, the author explains electrocyclic reactions, cycloaddition reactions, sigmatropic rearrangements, and group transfer reactions. The second part on photochemistry is dedicated to photochemical reactions of a variety of compound classes, including alkenes, dienes, and polyenes, carbonyl compounds, and aromatic compounds. Additionally, photofragmentation reactions are described in a dedicated chapter. The last chapter gives an outlook on applications of photochemistry and natural photochemical phenomena. Both parts start with a comprehensive presentation of the general principles of the pericyclic and photochemical reactions. All chapters are rich in examples, which help illustrate the explained principles and establish ties to results and trends in recent research. Additionally, each chapter offers exercises for students, and solutions to the problems are provided in a separate appendix. This book nicely illustrates the utility of pericyclic and photochemical reactions and provides students and researchers with the tools to apply them routinely for an efficient synthesis of complex organic molecules. It will therefore appeal to advanced undergraduate students, graduate and postgraduate students, and even to practitioners and scientists in the field of organic synthesis. The rich examples and exercises will also make it a versatile tool for teachers and lecturers.

This book explains the usage and application of Molecular Quantum Dynamics, the methodology where both the electrons and the nuclei in a molecule are treated with quantum mechanical calculations. This volume of Lecture Notes in Chemistry addresses graduate students and postdocs in the field of theoretical chemistry, as well as postgraduate students, researchers and teachers from neighboring fields, such as quantum physics, biochemistry, biophysics, or anyone else who is interested in this rising method in theoretical chemistry, and who wants to gain experience in the opportunities it can offer. It can also be useful for teachers interested in illustrative examples of time-dependent quantum mechanics as animations of realistic wave packets have been designed to assist in visualization.Assuming a basic knowledge about quantum mechanics, the authors link their explanations to recent experimental investigations where Molecular Quantum Dynamics proved successful and necessary for the understanding of the experimental results. Examples including reactive scattering, photochemistry, tunneling, femto- and attosecond chemistry and spectroscopy, cold chemistry or crossed-beam experiments illustrate the power of the method. The book restricts complicated formalism to the necessary and in a self-contained and clearly explained way, offering the reader an introduction to, and instructions for, practical exercises. Continuative explanation and math are optionally supplemented for the interested reader. The reader learns how to apply example simulations with the MCTDH program package (Multi Configuration Time Dependent Hartree calculations). Readers can thus obtain the tools to run their own simulations and apply them to their problems. Selected scripts and program code from the examples are made available as supplementary material.This book bridges the gap between the existing textbooks on fundamental theoretical chemistry and research monographs focusing on sophisticated applications. It is a must-read for everyone who wants to gain a sound understanding of Molecular Quantum Dynamics simulations and to obtain basic experience in running their own simulations.

This book explains the use of nanocrystalline semiconductors in the harvesting of energy from solar light.

In each section one or more chapters illustrates relevant aspects of each field, such as artificial photosynthesis and solar energy conversion (energy), light emitting devices and photochromic dyes (technology), and photodynamic therapy and solar filters (medicine).

This book provides a concise introduction to pericyclic and photochemical reactions for organic synthesis. In the first part about pericyclic reactions, the author explains electrocyclic reactions, cycloaddition reactions, sigmatropic rearrangements, and group transfer reactions.