This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis.

The series Topics in Current Chemistry Collections presents critical reviews from the journal Topics in Current Chemistry organized in topical volumes. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.

Covers the area of lipidomics from fundamentals and theory to applications Presents a balanced discussion of the fundamentals, theory, experimental methods and applications of lipidomics Covers different characterizations of lipids including Glycerophospholipids; Sphingolipids; Glycerolipids and Glycolipids; and Fatty Acids and Modified Fatty Acids Includes a section on quantification of Lipids in Lipidomics such as sample preparation; factors affecting accurate quantification; and data processing and interpretation Details applications of Lipidomics Tools including for Health and Disease; Plant Lipidomics; and Lipidomics on Cellular Membranes

The subject of the book is electron transfer reactions in organic chemistry, with the emphasis on mechanistic aspects. The theoretical framework is that of the Marcus theory, well-known from its extensive use in inorganic chemistry. The book deals with definitions of electron transfer, theory of electron transfer reactions (Marcus' and Pross-Shaik's approach) experimental diagnosis of electron transfer reactions, examples from inorganic/organic reactants and purely organic reactants, electro- and photochemical electron transfer, electron transfer catalyzed reactions, connections between electron transfer and polar mechanisms, and applications of electron transfer, such as electrosynthesis of organic chemicals, photochemical energy storage, conducting organic materials and chemiluminescence. The approach is new in so far as no comparable book has been published. The book will be of value to anyone interested in keeping track of developments in physical organic chemistry.

Hydrogen bonds represent type of molecular interaction that determines the structure and function of a large variety of molecular systems. The elementary dynamics of hydrogen bonds and related proton transfer reactions, both occurring in the ultra fast time domain between 10-14 and 10-11s, form a research topic of high current interest. In this book addressing scientists and graduate students in physics, chemistry and biology, the ultra fast dynamics of hydrogen bonds and proton transfer in the condensed phase are reviewed by leading scientists, documenting the state of the art in this exciting field from the viewpoint of theory and experiment. The nonequilibrium behavior of hydrogen-bonded liquids and intramolecular hydrogen bonds as well as photo induced hydrogen and proton transfer are covered in 7 chapters, making reference to the most recent literature.

Proton Transfer Reaction Mass Spectrometry (PTR-MS) is a rapidly growing analytical technique for detecting and identifying very small quantities of chemical compounds in air. It has seen widespread use in atmospheric monitoring and food science and shows increasing promise in applications such as industrial process monitoring, medical science and in crime and security scenarios. Written by leading researchers, this is the first book devoted to PTR-MS and it provides a comprehensive account of the basic principles, the experimental technique and various applications, thus making this book essential reading for researchers, technicians, postgraduate students and professionals in industry. The book contains nine chapters and is divided into two parts. The first part describes the underlying principles of the PTR-MS technique, including • the relevant ion-molecule chemistry • thermodynamics and reaction kinetics • a discussion of ion sources, drift tubes and mass spectrometers • practical aspects of PTR-MS, including calibration. The second part of the book turns its attention to some of the many applications of PTR-MS, demonstrating the scope and benefits, as well as the limitations, of the technique. The chapters that make up the second part of the book build upon the material presented in the first part and are essentially self-contained reviews focusing on the following topics: • environmental science • food science • medicine • homeland security, and • applications of PTR-MS in liquid analysis.

This book gives an extensive description of the state-of-the-art in research on excited-state hydrogen bonding and hydrogen transfer in recent years. Initial chapters present both the experimental and theoretical investigations on the excited-state hydrogen bonding structures and dynamics of many organic and biological chromophores. Following this, several chapters describe the influences of the excited-state hydrogen bonding on various photophysical processes and photochemical reactions, for example: hydrogen bonding effects on fluorescence emission behaviors and photoisomerization; the role of hydrogen bonding in photosynthetic water splitting; photoinduced electron transfer and solvation dynamics in room temperature ionic liquids; and hydrogen bonding barrier crossing dynamics at bio-mimicking surfaces. Finally, the book examines experimental and theoretical studies on the nature and control of excited-state hydrogen transfer in various systems. Hydrogen Bonding and Transfer in the Excited State is an essential overview of this increasingly important field of study, surveying the entire field over 2 volumes, 40 chapters and 1200 pages. It will find a place on the bookshelves of researchers in photochemistry, photobiology, photophysics, physical chemistry and chemical physics.

Bioenergetics is a term used to describe the events of primary energy transduction in biology. The field has seen tremendous advances in recent years thanks to developments in the biophysical and computational techniques used to solve the three-dimensional structures of the membrane-bound proteins, which often act as catalysts in these reactions. This has enabled researchers to bring, otherwise static, structures to life and decipher the dynamic function of these intriguing systems. Biophysical and Structural Aspects of Bioenergetics brings together contributions from internationally respected experts, all of whom helped shape and develop the field of bioenergetics. It provides a representative snapshot of the very latest key developments in this multidisciplinary subject, with an emphasis on molecular structure, and how this changes during the bioenergetic function. Offering a comprehensive overview of the current state of the art, and complete with extensive citations in each chapter, this book is the ideal reference for both biochemists and biophysicists studying this fascinating topic.

This book covers the most recent developments in the field of PCET reactions, from the theoretical and experimental points of view.