Tremendous research is taking place to make photoelectrochemical (PEC) water splitting technology a reality. Development of high performance PEC systems requires an understanding of the theory to design novel materials with attractive band gaps and stability. Focusing on theory and systems analysis, Advances in Photoelectrochemical Water Splitting provides an up-to-date review of this exciting research landscape. The book starts by addressing the challenges of water splitting followed by chapters on the theoretical design of PEC materials and their computational screening. The book then explores advances in identifying reaction intermediates in PEC materials as well as developments in solution processed photoelectrodes, photocatalyst sheets, and bipolar membranes. The last part of the book focuses on systems analysis, which lays out a roadmap of where researchers hope the fundamental research will lead us. Edited by world experts in the field of solar fuels, the book provides a comprehensive overview of photoelectrochemical water splitting, from theoretical aspects to systems analysis, for the energy research community.

The aim of this book is to provide a general introduction into the science behind non-covalent interactions and molecular complexes using some important experimental and theoretical methods and approaches. It is the first monograph on this subject written in close collaboration between a theoretician and an experimentalist which presents a coherent description of non-covalent interactions viewed from these two perspectives. The book describes the experimental and theoretical techniques, and some results obtained by these, which are useful in conveying the principles underlying the observable or computable properties of molecular clusters. The chemical and physical background underlying non-covalent interactions are treated comprehensively and non-covalent interactions is contrasted to ionic, covalent and metallic bonding. The role of dispersion and electrostatic interactions, static and induced multipole moments, charge transfer and charge localisation and de-localisation are described. In addition, the nomenclature and classification of non-covalent interactions and molecular clusters is discussed since there is still no unique agreement on it. The authors were among first who coined the term non-covalent for intermolecular interactions and all interactions can thus be categorised as metallic, covalent and non-covalent. The book covers covalent bonding where the properties of a moiety in a molecular cluster are concerned, for instance its electrostatic multipole moments. The historic development of the field is also briefly outlined, starting from van der Waals who first recognized the fact that molecules in the gas phase interact, through London who explained the fact that non-polar uncharged systems attract each other, making a connection to modern work of theoreticians and experimentalists who have contributed to the present knowledge in the field. The role of non-covalent interactions in nature is discussed and the book also argues why non-covalent interactions and not covalent ones play a key role in biological systems. The authors show the unique significance of non-covalent interactions in biological systems and describe several important processes (molecular recognition, structure of biomacromolecules, etc) that are fundamentally determined by non-covalent interactions. The book is aimed at undergraduate and graduate students who need to learn more about non-covalent interactions and their role in chemistry, physics and biology. It also provides valuable information to non-specialist scientists and also those who work in the area who will find it interesting reading. As both experimental and theoretical procedures are covered, this enables the reader to orientate themselves in this very intensely growing area.

The biggest change in the years since the first edition is the proliferation of computational chemistry programs that calculate molecular properties. McQuarrie presents step-by-step SCF calculations of a helium atom and a hydrogen molecule, in addition to including the Hartree-Fock method and post-Hartree-Fock methods.

The major goals of quantum chemistry include increasing the accuracy of the results for small molecular systems and increasing the size of large molecules that can be processed, which is limited by scaling considerations-the computation time increases as a power of the number of atoms. This book offers scope for academics, researchers, and engineering professionals to present their research and development works that have potential for applications in several disciplines of computational chemistry. Contributions range from new methods to novel applications of existing methods to gain an understanding of the concepts.

National forests are required to take significant steps to incorporate climate change in management and planning, including the development of options that facilitate adaptation of natural resources to potentially deleterious effects of an altered climate. Despite uncertainties about the timing and magnitude of climate change effects, sufficient information exists to begin the adaptation process, a form of risk management. This book provides a guidebook for developing adaptation options in responding to climate change in national forests and discusses a climate project tool as an aid for climate change adaptation.

Density Functional Theory (DFT) is a quantum mechanical modelling method, used in physics and chemistry to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. This book provides current research in the study of the principles, applications and analysis of Density Functional Theory (DFT). Topics discussed include density functional treatment of interactions and chemical reactions at interfaces; applications of DFT calculations to lithium carbenoids and magnesium carbenoids; thermoelectric properties of low-dimensional materials by DFT; using DFT computations on the radical scavenging activity studies of natural phenolic compounds; polarisability of C60/C70 fullerene [2+1]- and [1+1]-adducts; DFT application to the calculation of properties of di- and trimethylnaphthalenes; transport calculations of organic materials; the evolution of DFT; the capabilities of DFT for materials design of alloys; and the fundamentals of energy density functionality in nuclear physics.

The book consists of two parts: A summary and critical examination of chemical theory as it developed from early beginnings through the dramatic events of the twentieth century, and a reconstruction based on a re-interpretation of the three seminal theories of periodicity, relativity and quantum mechanics in chemical context.

Anticipating the final conclusion that matter and energy are special configurations of space-time, the investigation starts with the topic of relativity, the only theory that has a direct bearing on the topology of space-time and which demonstrates the equivalence of energy and matter and a reciprocal relationship between matter and the curvature of space.

Re-examination of the first quantitative model of the atom, proposed by Bohr, reveals that this theory was abandoned before it had received the attention it deserved. It provided a natural explanation of the Balmer formula that firmly established number as a fundamental parameter in science, rationalized the interaction between radiation and matter, defined the unit of electronic magnetism and produced the fine-structure constant. These are not accidental achievements and in reworking the model it is shown, after all, to be compatible with the theory of angular momentum, on the basis of which it was first rejected with unbecoming haste.

The Sommerfeld extension of the Bohr model was based on more general quantization rules and, although more successful at the time, is demonstrated to have introduced the red herring of tetrahedrally directed elliptic orbits, which still haunts most models of chemical bonding. The gestation period between Bohr and the formulation of quantum mechanics was dominated by the discovery and recognition of wave phenomena in theories of matter, to the extent that all formulations of the quantum theory developed from the same classical-mechanical background and the Hamiltonian description of multiply-periodic systems. The reasons for the fierce debates on the interpretation of phenomena such as quantum jumps and wave models of the atom are discussed in the context of later developments. The successful, but unreasonable, suppression of the Schrodinger, Madelung and Bohm interpretations of quantum theory is shown not to have served chemistry well. The inflated claims about uniqueness of quantum systems created a mystique that continues to frighten students of chemistry. Unreasonable models of electrons, atoms and molecules have alienated chemists from their roots, paying lip service to borrowed concepts such as measurement problems, quantum uncertainty, lack of reality, quantum logic, probability density and other ghostlike phenomena without any relevance in chemistry. In fact, classical and non-classical systems are closely linked through concepts such as wave motion, quantum potential and dynamic variables.

The second part of the book re-examines the traditional concepts of chemistry against the background of physical theories adapted for chemistry. An alternative theory is formulated from the recognition that the processes of chemistry happen in crowded environments that promote activated states of matter. Compressive activation, modelled by the methods of Hartree-Fock-Slater atomic structure simulation, leads to an understanding of elemental periodicity, the electronegativity function and covalence as a manifestation of space-time structure and the golden ratio. Molecular structure and shape are related to orbital angular momentum and chemical change is shown to be dictated by the quantum potential. The empirical parameters used in computer simulations such as molecular mechanics and dynamics are shown to derive in a fundamental way from the relationship between covalence and the golden ratio, which also explains the physical basis of Pauli s exclusion principle for the first time."

Publisher's Note: Products purchased from Third Party sellers are not guaranteed by the publisher for quality, authenticity, or access to any online entitlements included with the product. Dramatically Accelerate the Biomolecular Simulation Process Without Losing AccuracyReal-Time Biomolecular Simulations provides you with proven strategies for shortening the time between product research, breakthrough, and introduction into the market. Based on the author's own innovative research, this rigorous, groundbreaking guide demonstrates how the simulation process can be accelerated yet still provide accurate, dependable results. Everything needed to perform accurate biomolecular simulations in real-time: Algorithms, novel cluster, and grid computing paradigms that enable accurate real-time simulation of biological systems Computational methods for calculating energies and forces Various techniques for sampling, calculating, and performing simulations INSIDE Real-Time Biomolecular Simulations: Introduction to the Dynamics of Biomolecular Systems Classical and Statistical Mechanics of Biomolecular Systems Multiple Time Scale Analysis Protein Dynamics DNA and RNA Dynamics Towards Whole Cell Dynamics

The calculation of traditional fluorine-containing (F2, OF2, N2F4, ClO3F, ClF5, ClF3) and oxygen-containing (OF2, O2, H2O2, N2O4, HNO3, ClO3F) oxidisers of differential fuels has been performed by the different classical semi-empirical quantum-chemical methods (CNDO, CNDO/2, MNDO, AM1, PM3) and ?B-INITIO in the many principal basis-sets optimising the all geometric parameters. It is shown, the high correlative dependencies between the burn parameters of the differential fuels (H2, N2H4, H2N2(CH3)2, CH2, AlH3, B5H9, BeH2) and calculated values of quantum-chemical parameters of the fluorine-containing (oxygencontaining) oxidisers exist in the form of Ip is specific impulse of pressure, P1 is specific traction in atmosphere, Pi is specific traction in vacuum, depending on Qfmin is minimum electronic charge on fluorine atom (Qfmin is the minimum electronic charge on oxygen atom). The authors performed comparative analysis of results of the quantum-chemical semi-empirical and ab-initio calculations for different fuels. The simple interpretation and illustration of the physical nature of these correlative dependencies are offered. The authors established the technique of theoretical estimation of the burn parameters of oxidisers of the differential fuels, that may be used to look for new more efficient non-pollution oxidisers.

Quantum chemistry is a branch of theoretical chemistry, which applies quantum mechanics and quantum field theory to address issues and problems in chemistry. The description of the electronic behaviour of atoms and molecules as pertaining to their reactivity is one of the applications of quantum chemistry. Quantum chemistry lies on the border between chemistry and physics, and significant contributions have been made by scientists from both fields. It has a strong and active overlap with the field of atomic physics and molecular physics, as well as physical chemistry. This book presents leading research in the field.

Written by one of the world's foremost authorities on the chemical bond, this textbook is ideal for courses on chemical bonding in chemistry departments at the senior/first year graduate level and can also be used to supplement inorganic survey courses needing and increased focus on bonding. The ideal course will contain the word "Bonding" in the course title, e.g. Chemical bonding. The text starts with the basic principles of bonding and proceeds to advanced level topics in the same volume. It provides undergraduate (and 1st year graduate) students with an introduction to models and theories of chemical bonding and geometry as applied to the molecules of the main group elements. It gives students an understanding of how the concept of the chemical bond has developed since its earliest days, through Lewis' brilliant concept of the electron pair bond, up until the present day. The text also elucidates the relationship between these various models and theories. Particular emphasis is placed on the valence-shell electron pair (VSEPR) and ligand close packing (LCP) models as well as the analysis of electron density distributions by the atoms in molecules (AIM) theory. The book is ideal for courses specifically devoted to bonding or to supplement inorganic chemistry courses at both the intermediate and advanced levels.

Biometals & Ligands for Anticancer Drug Design - Molecular Mechanisms of Superoxide Dismutase Models Antitumor Effects

A practical, comprehensive reference for relativistic quantum chemistry Relativistic Effects in Chemistry is a comprehensive reference, and the only book to provide comprehensive computational results of all covered species. Covering all aspects of relativistic quantum chemistry, this set is split into two volumes for ease of use: Part A describes basic theory and techniques used to study the relativistic effects of chemical bonding and spectroscopic properties of molecules containing both main group and transition metal atoms; Part B describes very heavy atoms, and provides results of computations on clusters, halides, hydrides, chalconides, lanthanides, and actinides, including metals in fullerene cages.

This text is now available as a two-volume set. Volume 1 covers both molecular reaction dynamics and chemical kinetics, and their respective theories in a single source. It also includes problems and solved exercises. Volume 2 concerns molecular reaction dynamics - the use of mathematical model systems based on statistical assumptions to calculate the probability of a chemical reaction and chemical kinetics. It combines all the theories of chemical kinetics and molecular reaction dynamics into a single location.

This text offers an introduction to the fundamentals of quantum mechanics as they apply to chemistry. The second part of the book provides introductions to molecular spectroscopy, chemical dynamics, and computational chemistry applied to the treatment of electronic structures of atoms, molecules, radicals, and ions.

Chemical Bonding in Solids examines how atoms in solids are bound together and how this determines the structure and properties of materials. Over the years, diverse concepts have come from many areas of chemistry, physics, and materials science, but often these ideas have remained largely within the area where they originated. One of the goals of this text is to bring some of these ideas together and show how a broader picture exists once some of the prejudices which isolate one area from another are removed. This book will be ideal for students taking courses in solid state chemistry, materials chemistry, and solid state physics.

This up-to-date introduction to the most fundamental ideas of molecular orbital theory leads the reader through a clear and nonmathematical presentation of electronic structure, geometry, and reactivity of molecules. The authors are recognized authorities in this field and their qualitative approach makes this primary text very accessible to advanced undergraduates as well as graduate students. The many diagrams of molecular orbitals provide a great insight into the theoretical ideas discussed.

This supplementary problems book, to be used in conjunction with a molecular orbital theory textbook at the senior, first-year graduate level, is written by leading authorities in molecular orbital theory research and teaching. The text will be useful for courses in advanced inorganic, physical organic, and group theory. Because many different compounds are presented, the instructor can develop a "personalized course" by selecting problems from a variety of research interests. Carefully worked out solutions, including a large number of informal diagrams, are provided for all questions and problems. In addition to its practical use for courses, this textbook will also be of interest to individual chemists who want to upgrade their knowledge of molecular orbital theory.

The field of computational catalysis has existed in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst entirely from the computer. While this goal has not been reached yet, the 21st Century has already seen key advances in capturing the myriad complex phenomena that are critical to catalyst behaviour under reaction conditions. This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis. Each method is supported with applied examples selected by the author, proving to be a more substantial resource than the existing literature. Both existing a possible future high-impact techniques are presented. An essential reference to anyone working in the field, the book's editors share more than two decade's of experience in computational catalysis and have brought together an impressive array of contributors. The book is written to ensure postgraduates and professionals will benefit from this one-stop resource on the cutting-edge of the field.

This book is a presentation of a qualitative theory of chemical bonding stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to "rationalize" the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, physical and inorganic chemistry.

This invaluable book provides a balanced and integrated introduction to the quantum world of atoms and molecules. The underlying basis of quantum mechanics is carefully developed, with respect for the historical tradition and from a molecular angle. The fundamental concepts in the theory of atomic and molecular structure are thoroughly discussed, as are the central techniques needed in quantum-chemical applications. Special attention is paid to exposing and clarifying the common ground of Hartree-Fock theory and density-functional theory. Throughout the text, the discussion is pedagogically obliging and aims at simplicity and mathematical clarity, while avoiding the use of advanced mathematics. End-of-chapter problems supplement the main text.

This textbook covers the basics necessary for understanding the statistical theory of unimolecular reactions in its original and variational, phase-space and angular momentum-conserved incarnations. Because the emphasis is on "why" rather than "how to", there are many problems and answers to explore further. The book is targeted at graduate and advanced undergraduate students studying chemical dynamics, chemical kinetics and theoretical chemistry.

The first reference of its kind in the rapidly emerging field of computational approachs to materials research, this is a compendium of perspective-providing and topical articles written to inform students and non-specialists of the current status and capabilities of modelling and simulation. From the standpoint of methodology, the development follows a multiscale approach with emphasis on electronic-structure, atomistic, and mesoscale methods, as well as mathematical analysis and rate processes. Basic models are treated across traditional disciplines, not only in the discussion of methods but also in chapters on crystal defects, microstructure, fluids, polymers and soft matter. Written by authors who are actively participating in the current development, this collection of 150 articles has the breadth and depth to be a major contributor toward defining the field of computational materials. In addition, there are 40 commentaries by highly respected researchers, presenting various views that should interest the future generations of the community. Subject Editors: Martin Bazant, MIT; Bruce Boghosian, Tufts University; Richard Catlow, Royal Institution; Long-Qing Chen, Pennsylvania State University; William Curtin, Brown University; Tomas Diaz de la Rubia, Lawrence Livermore National Laboratory; Nicolas Hadjiconstantinou, MIT; Mark F. Horstemeyer, Mississippi State University; Efthimios Kaxiras, Harvard University; L. Mahadevan, Harvard University; Dimitrios Maroudas, University of Massachusetts; Nicola Marzari, MIT; Horia Metiu, University of California Santa Barbara; Gregory C. Rutledge, MIT; David J. Srolovitz, Princeton University; Bernhardt L. Trout, MIT; Dieter Wolf, Argonne National Laboratory.

The Handbook of Materials Modeling, 2nd edition is a six-volume major reference serving a steadily growing community at the intersection of two mainstreams of global research: computational science and materials science and technology. This extensively expanded new edition reflects the significant developments in all aspects of computational materials research over the past decade, featuring progress in simulations at multiple scales and increasingly more realistic materials models. Thematically separated into two mutually dependent sets - "Methods: Theory and Modeling (MTM)" and "Applications: Current and Emerging Materials (ACE)" - the handbook runs the entire gamut from theory and methods to simulations and applications. Readers benefit from its in-depth coverage of a broad methodological spectrum extending from advanced atomistic simulations of rare events to data-driven artificial intelligence strategies for materials informatics in the set MTM, as well as forefront emphasis on materials of far-ranging societal importance such as photovoltaics and energy-relevant oxides, and cutting-edge applications to materials for spintronic devices, graphene, cement, and glasses in the set ACE. The thorough, interconnected coverage of methods and applications, together with a line-up of internationally acclaimed editors and authors, will ensure the Handbook of Material Modeling's standing as an enduring source of learning and inspiration for a global community of computational materials scientists.

This is one of two volumes which together comprise about 40 papers coming from the most outstanding contributions to the fourth European Quantum Systems in Chemistry and Physics workshop held in Marly, France, in 1999. These books cover a broad spectrum of scientific research work from quantum-mechanical many-body methods to important applications and computational developments, and from atoms and molecules to condensed matter. The first volume is subtitled "Basic Problems and Model Systems", which includes the following topics: density matrices and density functionals, electron correlation effects, relativistic formulations and effects, valence theory and nuclear motion. The second volume is subtitled "Advanced Problems and Complex Systems" and covers the following topics: response theory, reactive collisions and chemical reactions and condensed matter.