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See below for a selection of the latest books from Quantum & theoretical chemistry category. Presented with a red border are the Quantum & theoretical chemistry books that have been lovingly read and reviewed by the experts at Lovereading. With expert reading recommendations made by people with a passion for books and some unique features Lovereading will help you find great Quantum & theoretical chemistry books and those from many more genres to read that will keep you inspired and entertained. And it's all free!
This graduate textbook, written by experienced lecturers, features the study and computation of efficient reactive processes. The text begins with the problem of determining the chemical reaction properties by first decomposing complex processes into their elementary components. Next, the problem of two colliding mass points is investigated and relationships between initial conditions and collision outcomes are discussed. The failure of classical approaches to match experimental information is discussed and a quantum formulation of the calculation of the properties of two colliding bodies is provided. The authors go onto describe how the formalism is extended to structured collision partners by discussing the methods used to compute the electronic structure of polyelectronic reactants and products and the formalism of atom diatom reactions. Additionally, the relationships between the features of the potential energy surface and the outcomes of the reactive dynamics, are discussed. Methods for computing quantum, classical, and semi-classical reactive probabilities based on the already discussed concepts and tools are also featured and the resulting main typical reactive behaviors are analyzed. Finally, the possibility of composing the computational tools and technologies needed to tackle more complex simulations as well as the various competences and distributed computing infrastructure needed for developing synergistic approaches to innovation are presented.
This book provides a comprehensive review of both traditional and cutting-edge methodologies that are currently used in computational toxicology and specifically features its application in regulatory decision making. The authors from various government agencies such as FDA, NCATS and NIEHS industry, and academic institutes share their real-world experience and discuss most current practices in computational toxicology and potential applications in regulatory science. Among the topics covered are molecular modeling and molecular dynamics simulations, machine learning methods for toxicity analysis, network-based approaches for the assessment of drug toxicity and toxicogenomic analyses. Offering a valuable reference guide to computational toxicology and potential applications in regulatory science, this book will appeal to chemists, toxicologists, drug discovery and development researchers as well as to regulatory scientists, government reviewers and graduate students interested in this field.
This book offers an introduction to photochemistry for students with a minimal background in physical chemistry and molecular quantum mechanics. The focus is from a theoretical perspective and highlights excited state dynamics. The authors, experienced lecturers, describe the main concepts in photochemical and photophysical processes that are used as a basis to interpret classical steady-state experimental results (essentially product branching ratios and quantum yields) and the most advanced time-resolved techniques. A significant portion of the content is devoted to the computational techniques present in quantum chemistry and molecular dynamics.With its short summaries, questions and exercises, this book is aimed at graduate students, while its theoretical focus differentiates it from most introductory textbooks on photochemistry.
Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost. This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature. The book begins with a self-contained review of ground-state DFT, followed by a detailed and pedagogical treatment of the formal framework of TDDFT. It is explained how excitation energies can be calculated from linear-response TDDFT. Among the more advanced topics are time-dependent current-density-functional theory, orbital functionals, and many-body theory. Many applications are discussed, including molecular excitations, ultrafast and strong-field phenomena, excitons in solids, van der Waals interactions, nanoscale transport, and molecular dynamics.
The concept of a chemical bond evolved from a variety of experimental observations. It became useful to understand, at times even predict, the molecular structure, reactivity and mechanism of chemical reactions. Every aspect of the concept of bonding received a quantitative interpretation from the advent of quantum mechanics and its application to chemistry.In Lectures on Chemical Bonding and Quantum Chemistry the reader will find a comprehensive discourse on the basic interpretation of the chemical bond as well as current understanding in terms of a 'dancing' molecule that not only travels, rotates and pulsates around an equilibrium molecular structure, but also interacts and collides with other molecules, thereby transferring linear and angular momentum characteristics and adjusting total energies. One will also find a thorough survey of quantum mechanical methodologies for calculation of molecular characteristics in specific states and their changes under spectroscopic transitions, tunneling, electron and proton transfer phenomena, and so on. Guides to more advanced levels of theory are also provided.
Dieses Buch behandelt die Computerapplikationen im Zeitraum 1970 bis 2000 in der Mitteldeutschen Chemieindustrie. Dabei wird die Wirkung von Algorithmen der Computerchemie in der Produktionssphare dargestellt. Zusatzlich zu diesen fachlich-mathematischen Darstellungen werden reportageartig Stimmungsbilder uber diese damals neue Disziplin der Chemie eingeblendet, also ein kulturhistorischer Background gegeben. Damit entsteht zugleich ein historischer Abriss der Chemieindustrie in Mitteldeutschland. Die Applikationen der Computerchemie bilden damals den Versuch der Modernisierung einer an sich im Althergebrachten verharrenden Chemie. Besonders die Einfuhrung der Fuzzy-Set-Theorie stellt jedoch die allein auf Machtausubung organisierten Leitungsstrukturen vor fast unloesbare Probleme. Die Breite der Applikationen von der Molekuldarstellung, der Datenbankrecherche, Fuzzy-Prozesskontrolle der Simulation der Karzinogenitat und des Sensorbaus und des Bioabbaus basiert auf einer geschickten multivariaten Verwendung der Algorithmen.
This book focuses on the electronic properties of transition metals in coordination environments. These properties are responsible for the unique and intricate activity of transition metal sites in bio- and inorganic catalysis, but also pose challenges for both theoretical and experimental studies. Written by an international group of recognized experts, the book reviews recent advances in computational modeling and discusses their interplay using experiments. It covers a broad range of topics, including advanced computational methods for transition metal systems; spectroscopic, electrochemical and catalytic properties of transition metals in coordination environments; metalloenzymes and biomimetic compounds; and spin-related phenomena. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in both fundamental and application-oriented research in the field of transition metal systems.
This multi-author edited volume reviews the recent developments in boron chemistry, with a particular emphasis on the contribution of computational chemistry. The contributors come from Europe, the USA and Asia. About 60% of the book concentrates on theoretical and computational themes whilst 40% is on topics of interest to experimental chemists. Specific themes covered include structure, topology, modelling and prediction, the role of boron clusters in synthetic chemistry and catalysis, as medical agents when acting as inhibitors of HIV protease and carbonic anhydrases.
There have been significant developments in the use of knowledge-based expert systems in chemistry since the first edition of this book was published in 2009. This new edition has been thoroughly revised and updated to reflect the advances. The underlying theme of the book is still the need for computer systems that work with uncertain or qualitative data to support decision-making based on reasoned judgements. With the continuing evolution of regulations for the assessment of chemical hazards, and changes in thinking about how scientific decisions should be made, that need is ever greater. Knowledge-based expert systems are well established in chemistry, especially in relation to toxicology, and they are used routinely to support regulatory submissions. The effectiveness and continued acceptance of computer prediction depends on our ability to assess the trustworthiness of predictions and the validity of the models on which they are based. Written by a pioneer in the field, this book provides an essential reference for anyone interested in the uses of artificial intelligence for decision making in chemistry.
This book introduces basic concepts of mathematical physics to chemists. Many textbooks and monographs of mathematical physics may appear daunting to them. Unlike other, related books, however, this one contains a practical selection of material, particularly for graduate and undergraduate students majoring in chemistry. The book first describes quantum mechanics and electromagnetism, with the relation between the two being emphasized. Although quantum mechanics covers a broad field in modern physics, the author focuses on a hydrogen(like) atom and a harmonic oscillator with regard to the operator method. This approach helps chemists understand the basic concepts of quantum mechanics aided by their intuitive understanding without abstract argument, as chemists tend to think of natural phenomena and other factors intuitively rather than only logically. The study of light propagation, reflection, and transmission in dielectric media is of fundamental importance. This book explains these processes on the basis of Maxwell equations. The latter half of the volume deals with mathematical physics in terms of vectors and their transformation in a vector space. Finally, as an example of chemical applications, quantum chemical treatment of methane is introduced, including a basic but essential explanation of Green functions and group theory. Methodology developed by the author will also prove to be useful to physicists.
The quantum mechanical properties of small molecules provide the basis for our quantitative understanding of chemistry and a testing ground for new theories of molecular structure and reactivity. With modern methods, small molecular systems can be investigated in extraordinary detail by high-resolution spectroscopic techniques in the frequency or the time domains, and by complementary theoretical and computational advances. This combination of cutting-edge approaches provides rigorous tests of our understanding of quantum phenomena in chemistry. The chemical properties of small molecules continue to present rich challenges at the chemistry/physics interface since these molecules exhibit properties in isolation, and interact with their environments, in ways that are not yet fully understood. The coupled electronic and nuclear motions may lead to complex structural or dynamical features that can now be observed experimentally. From a theoretical point of view, these features can only be explained if the quantum nature of the atomic nuclei is considered together with the possible couplings between nuclear and electronic degrees of freedom. New developments, from both the theoretical and experimental side, are urgently needed if the properties of small molecules are to be optimally exploited in future technological, engineering and biological applications of outstanding importance. This Faraday Discussion will address the quantum dynamical properties of small molecules, both in isolation where extraordinarily detailed and precise measurements and calculations are now emerging, and when embedded in complex media such as molecular clusters, quantum fluids and bulk liquids. The Discussion will appeal to researchers working on both isolated and confined molecular systems. This volume covers four main themes: Precise Characterisation of Isolated Molecules Quantum Dynamics of Isolated Molecules Molecules in Confinement in Liquid Solvents Molecules in Confinement in Clusters, Quantum Solvents and Matrices
This book is for both theoretical and experimental chemists to begin quantum molecular orbital calculations for functional materials. First, the theoretical background including the molecular orbital calculation method and modelling are explained. This is followed by an explanation of how to do modelling and calculation and to interpret calculated molecular orbitals, with many research examples in the field of batteries, catalysts, organic molecules and biomolecules. Finally, future trends in computational chemistry are introduced.