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Proton-coupled electron transfer (PCET) is emerging as an important new class of reactions and, over the past decade, great strides have been made in our understanding of them. PCET reactions are studied in many branches of chemistry and are omnipresent in biological processes. This book covers recent developments from both the theoretical and experimental points of view. It concentrates on the importance of PCET in biological systems and for bioenergetic conversion. The oxidation of water in Photosystem II to produce oxygen, and the reduction of protons to hydrogen by hydrogenase, for energy storage gets particular emphasis. Chemical reactivity is currently explained in terms of several scientific principles. One of them is the bond-breaking-bond-forming process and is conceptually based on potential energy surfaces. Another incorporates the role of Franck-Condon factors resulting from the overlap of vibrational wavefunctions. A third, the so-called solvent reorganization, involves solvent configuration around a charged species. PCET brings together such concepts and links them to quantum mechanical tunnelling of the electron particle. This book uses personal accounts of experimental examples to provide additional insight on this important topic. It starts by presenting a general overview of the main theoretical approaches and experimental applications. The chapters then go on to cover topics including: the application of the Marcus Cross Relation; the solvation of ionic systems; experimental approaches in biological redox systems; metal ion-coupled electron transfer, and electrochemical concerted proton-electron transfers.
A comprehensive overview of current empirical valence bond (EVB) theory and applications, one of the most powerful tools for studying chemical processes in the condensed phase and in enzymes. Discusses the application of EVB models to a broad range of molecular systems of chemical and biological interest, including reaction dynamics, design of artificial catalysts, and the study of complex biological problems Edited by a rising star in the field of computational enzymology Foreword by Nobel laureate Arieh Warshel, who first developed the EVB approach
Reviewing photo-induced processes that have relevance to a wide-ranging number of academic and commericial disciplines and interests covering chemistry, physics, biology and technology, this series is essential reading for anyone wishing to keep abreast of the current literature. Now in its 41st volume, and with contributions from across the globe, this series continues to present an accessible digest of current opinion and research in all aspects of photochemistry. More than 100 years have passed since Ciamician first talked of solar energy conversion and photoresponsive materials and these topics are among those reviewed in this Specialist Periodical Report. Other chapters examine the potential for photo-click chemistry, the photophysics of transition-metal complexes and excited state dynamics in conjugated polymers. This specialist periodical report presents critical and comprehensive reviews of the last 12 months of the literature and is an essential resource for anyone working at the cutting edge of photochemistry.
Intermolecular and Surface Forces describes the role of various intermolecular and interparticle forces in determining the properties of simple systems such as gases, liquids and solids, with a special focus on more complex colloidal, polymeric and biological systems. The book provides a thorough foundation in theories and concepts of intermolecular forces, allowing researchers and students to recognize which forces are important in any particular system, as well as how to control these forces. This third edition is expanded into three sections and contains five new chapters over the previous edition. - Starts from the basics and builds up to more complex systems - Covers all aspects of intermolecular and interparticle forces both at the fundamental and applied levels - Multidisciplinary approach: bringing together and unifying phenomena from different fields - This new edition has an expanded Part III and new chapters on non-equilibrium (dynamic) interactions, and tribology (friction forces)
Atomic-Scale Modelling of Electrochemical Systems A comprehensive overview of atomistic computational electrochemistry, discussing methods, implementation, and state-of-the-art applications in the field The first book to review state-of-the-art computational and theoretical methods for modelling, understanding, and predicting the properties of electrochemical interfaces. This book presents a detailed description of the current methods, their background, limitations, and use for addressing the electrochemical interface and reactions. It also highlights several applications in electrocatalysis and electrochemistry. Atomic-Scale Modelling of Electrochemical Systems discusses different ways of including the electrode potential in the computational setup and fixed potential calculations within the framework of grand canonical density functional theory. It examines classical and quantum mechanical models for the solid-liquid interface and formation of an electrochemical double-layer using molecular dynamics and/or continuum descriptions. A thermodynamic description of the interface and reactions taking place at the interface as a function of the electrode potential is provided, as are novel ways to describe rates of heterogeneous electron transfer, proton-coupled electron transfer, and other electrocatalytic reactions. The book also covers multiscale modelling, where atomic level information is used for predicting experimental observables to enable direct comparison with experiments, to rationalize experimental results, and to predict the following electrochemical performance. Uniquely explains how to understand, predict, and optimize the properties and reactivity of electrochemical interfaces starting from the atomic scale Uses an engaging “tutorial style” presentation, highlighting a solid physicochemical background, computational implementation, and applications for different methods, including merits and limitations Bridges the gap between experimental electrochemistry and computational atomistic modelling Written by a team of experts within the field of computational electrochemistry and the wider computational condensed matter community, this book serves as an introduction to the subject for readers entering the field of atom-level electrochemical modeling, while also serving as an invaluable reference for advanced practitioners already working in the field.
The latest edition of the leading forum in chemical physics Edited by Nobel Prize winner Ilya Prigogine and renowned authority Stuart A. Rice. The Advances in Chemical Physics series provides a forum for critical, authoritative evaluations in every area of the discipline. In a format that encourages the expression of individual points of view, experts in the field present comprehensive analyses of subjects of interest. This stand-alone, special topics volume reports recent advances in electron-transfer research, with significant, up-to-date chapters by internationally recognized researchers. Volume 123 collects innovative papers on "Transition Path Sampling," "Dynamics of Chemical Reactions and Chaos," "The Role of Self Similarity in Renormalization Group Theory," and several other related topics. Advances in Chemical Physics remains the premier venue for presentations of new findings in its field.
The field of isotope effects has expanded exponentially in the last decade, and researchers are finding isotopes increasingly useful in their studies. Bringing literature on the subject up to date, Isotope Effects in Chemistry and Biology covers current principles, methods, and a broad range of applications of isotope effects in the physical, biolo
Bioelectrochemistry: Fundamentals, Experimental Techniques and Application, covers the fundamental aspects of the chemistry, physics and biology which underlie this subject area. It describes some of the different experimental techniques that can be used to study bioelectrochemical problems and it describes various applications of biolelectrochemisty including amperometric biosensors, immunoassays, electrochemistry of DNA, biofuel cells, whole cell biosensors, in vivo applications and bioelectrosynthesis. By bringing together these different aspects, this work provides a unique source of information in this area, approaching the subject from a cross-disciplinary viewpoint.
Core textbook showcasing the broad scope and coherence of physical chemistry Principles of Physical Chemistry introduces undergraduate students to the concepts and methods of physical chemistry, which are fundamental to all of Chemistry. In their unique approach, the authors guide students along a logically consistent pathway from the principles of quantum mechanics and molecular structure to the properties of ensembles and supramolecular machines, with many examples from biology and nanoscience. By systematically proceeding from atoms to increasingly complex forms of matter, the book elucidates the connection between recognizable paradigms and modern chemistry research in a student-friendly manner. To promote intuition and understanding for beginning students, the text introduces concepts before proceeding to more rigorous treatments. Rigorous proofs and derivations are provided, as electronic supplements, for more advanced students. The book poses over 900 exercises and problems to help the student learn and master methods for physicochemical reasoning. Computational supplementary material, including Fortran simulations, MathCAD exercises, and Mathematica programs, are included on a companion website. Some topics discussed in the text are: Electronic structure and Variational Principle, including Pauli exclusion, spin-orbit interactions, and electron confinement in quantum dots. Chemical bonding and molecular structure, including electron tunneling, comparison of electron-in-a-box models and electron orbital methods, and the mechanics of chemical bonds. Absorption and emission of light, including transition dipoles for π-electron systems, coupled chromophores, excitons, and chiroptical activity. Statistical description of molecular ensembles, including microscopic interpretations of phase transitions, entropy, work, and heat. Chemical equilibria, including statistical description of equilibrium constants, electrochemistry, and the exposition of fundamental reaction types. Reaction kinetics and reaction dynamics, including nonlinear coupled reactions, femtochemistry, and solvent effects on reactions. Physicochemical properties of macromolecules and the principles of supramolecular assemblies, including polymer dynamics and chemical control of interfaces. The logic of supramolecular machines and their manipulation of photon, electron, and nuclear motion. With its highly coherent and systematic approach to the subject, Principles of Physical Chemistry is an ideal textbook and resource for students in undergraduate physical chemistry courses, especially those in programs of study related to chemistry, engineering, and molecular and chemical biology.