This book describes a unique combination of quantum chemical methods for calculating the basic physical properties of luminescent materials, or phosphors. These solid inorganic materials containing an optically active dopant are key players in several major fields of societal interest, including energy-efficient lighting, solar cells, and medical imaging. The novel ab initio methods described in this book are especially designed to target the crowded and complex electronic excited states of lanthanide activators in inorganic solids. The book is well suited to both new and experienced researchers alike and appeals to a broad range of theoretical and experimental backgrounds. The material presented enables an adept understanding of elaborate calculations, which, in tandem with experiments, give essential insight into difficult luminescence problems and quandaries, thus fully preparing the reader for an educated search for new functional luminescent materials

The most complete introduction available to molecular dynamics and the calculation of rate of reaction
This unique textbook provides a unified treatment of molecular reaction dynamics and chemical kinetics in the gas phase, on surfaces, and in solution. It goes beyond the standard textbook topics related to reactions to include concepts from molecular dynamics calculations as well as methods for treating reactions in solution.
Featuring a thorough mathematical presentation that fosters understanding and mastery of all topics covered, Introduction to Molecular Dynamics and Chemical Kinetics:
* Covers all the basic concepts and practices related to mathematical model systems used to calculate probability for chemical reactions
* Provides complete theoretical discussions, including areas of Kramers' theory and Marcus theory dealing with reactions in solutions
* Introduces an innovative system of molecular units for molecular dynamics calculations--provides conventional units as well
* Describes all mathematical derivations necessary for obtaining formulas
* Uses numerous exercises to clarify both the derivations in the text and the effects being studied
* Explains how to solve the exercises in its appended "Answers" section
* Includes special appendices that summarize background information needed to perform required mathematical calculations and understand relevant theories

This book focuses on the modern development of techniques for analysis of the hierarchical structure of polymers from both the experimental and theoretical points of view. Starting with molecular and crystal symmetry, the author explains fundamental and professional methods, such as wide- and small-angle X-ray scattering, neutron diffraction, electron diffraction, FTIR and Raman spectroscopy, NMR, and synchrotron radiation. In addition, the author explains another indispensable method, computer simulation, which includes energy calculation, lattice dynamics, molecular dynamics, and quantum chemistry. These various methods are described in a systematic way so that the reader can utilize them for the purpose of 3D structure analysis of polymers. Not only such analytical knowledge but also the preparation techniques of samples necessary for these measurements and the methods of analyzing the experimental data collected in this way are given in a concrete manner. Examples are offered to help master the principles of how to clarify the static structures and dynamic structural changes in the phase transitions of various kinds of crystalline polymers that are revealed by these novel methods. The examples are quite useful for readers who want to apply these techniques in finding practical solutions to concrete problems that are encountered in their own research. The principal audience for this book is made up of young professional researchers including those working in industry, but it can also be used as an excellent reference for graduate-level students. This book is the first volume of a two-volume set with Structural Science of Crystalline Polymers: A Microscopically Viewed Structure-Property Relationship being the second volume by the same author.

This book presents the latest theoretical studies giving new predictions and interpretations on the quantum correlation in molecular dynamics induced by ultrashort laser pulses. The author quantifies the amount of correlation in terms of entanglement by employing methods developed in quantum information science, in particular applied to the photoionization of a hydrogen molecule. It is also revealed that the photoelectron-ion correlation affects the vibrational dynamics of the molecular ion and induces the attosecond-level time delay in the molecular vibration. Furthermore, the book also presents how molecular vibration can couple to photons in a plasmoic nanocavity. Physicists and chemists interested in the ultrafast molecular dynamics would be the most relevant readers. They can learn how we can employ the quantum-information-science tools to understand the correlation in the molecular dynamics and why we should consider the correlation between the photoelectron and the molecular ion to describe the ion's dynamics. They can also learn how to treat a molecule coupled to photons in a nanocavity. All the topics are related to the state-of-the-art experiments, and so, it is important to publish these results to enhance the understanding and to induce new experiments to confirm the theory presented.

The Science and Business of Drug Discovery is written for those who want to learn about the biopharmaceutical industry and its products whatever their level of technical knowledge. Its aim is to demystify the jargon used in drug development, but in a way that avoids over simplification and the resulting loss of key information. Each of the twenty chapters is illustrated with figures and tables which clarify some of the more technical points being made. Also included is a drug discovery case history which draws the relevant material together into a single chapter. In recognizing that it is difficult to navigate through the many external resources dealing with drug development, the book has been written to guide the reader towards the most appropriate information sources, including those listed in the two appendices. The following topics are covered: Different types of drugs: from small molecules to stem cells Background to chemistry of small and large molecules Historical background to drug discovery, pharmacology and biotechnology The drug discovery pipeline: from target discovery to marketed medicine Commercial aspects of drug discovery Challenges to the biopharmaceutical industry and its responses Material of specific interest to technology transfer executives, recruiters and pharmaceutical translators

This volume consists of four chapters that cover a structurally diverse range of naturally occurring compounds. Chapter 1 delves into the chemistry of pyrogallols and their oxidized products, the hydroxy-o-quinones, including their role in cycloaddition reactions in the chemical synthesis of several fungal metabolites. Chapter 2 provides an in-depth description of the constituents of agarwood essential oil and smoke samples that are used in the perfumery industry, with an emphasis on the sesquiterpenoid and chromones constituents so far known. Chapter 3 discusses the defensive chemical ecology of two North American newt species that both produce tetrodotoxin, a well-known neurotoxin that causes paralysis and death in metazoans by disrupting electrical signals in the nerves and muscles. Chapter 4 discusses the limonoids and triterpenoids from the genus Walsura of the plant family Meliaceae, of which a number of species are utilized in several southeastern Asian countries in systems of folk medicine.

This edited volume collects six surveys that present state-of-the-art results on modeling, qualitative analysis, and simulation of active matter, focusing on specific applications in the natural sciences. Following the previously published Active Particles volumes, these chapters are written by leading experts in the field and reflect the diversity of subject matter in theory and applications within an interdisciplinary framework. Topics covered include: Variability and heterogeneity in natural swarms Multiscale aspects of the dynamics of human crowds Mathematical modeling of cell collective motion triggered by self-generated gradients Clustering dynamics on graphs Random Batch Methods for classical and quantum interacting particle systems The consensus-based global optimization algorithm and its recent variants Mathematicians and other members of the scientific community interested in active matter and its many applications will find this volume to be a timely, authoritative, and valuable resource.

This textbook facilitates students' ability to apply fundamental principles and concepts in classical thermodynamics to solve challenging problems relevant to industry and everyday life. It also introduces the reader to the fundamentals of statistical mechanics, including understanding how the microscopic properties of atoms and molecules, and their associated intermolecular interactions, can be accounted for to calculate various average properties of macroscopic systems. The author emphasizes application of the fundamental principles outlined above to the calculation of a variety of thermodynamic properties, to the estimation of conversion efficiencies for work production by heat interactions, and to the solution of practical thermodynamic problems related to the behavior of non-ideal pure fluids and fluid mixtures, including phase equilibria and chemical reaction equilibria. The book contains detailed solutions to many challenging sample problems in classical thermodynamics and statistical mechanics that will help the reader crystallize the material taught. Class-tested and perfected over 30 years of use by nine-time Best Teaching Award recipient Professor Daniel Blankschtein of the Department of Chemical Engineering at MIT, the book is ideal for students of Chemical and Mechanical Engineering, Chemistry, and Materials Science, who will benefit greatly from in-depth discussions and pedagogical explanations of key concepts. Distills critical concepts, methods, and applications from leading full-length textbooks, along with the author's own deep understanding of the material taught, into a concise yet rigorous graduate and advanced undergraduate text; Enriches the standard curriculum with succinct, problem-based learning strategies derived from the content of 50 lectures given over the years in the Department of Chemical Engineering at MIT; Reinforces concepts covered with detailed solutions to illuminating and challenging homework problems.

This book explores the potential of quantum crystallography. The field accompanied the major milestones of x-ray diffraction and it has undergone a rapid evolution in the past few years. For this reason, some reflections are necessary in order to scrutinize the next steps and anticipate the future developments. After a short survey of the historical background and in depth description of the state of the art, some examples are provided of current and future applications of the know-how in this discipline. This implies attracting readership of both experts in the field and neophytes. The former will test their own views with the one exposed in the book; the newcomers, instead, will learn both what has been done and what could be done with quantum crystallography.

This book focuses on chemical reactions and processing under extreme conditions-how materials react with highly concentrated active species and/or in a very confined high-temperature and high-pressure volume. Those ultimate reaction environments created by a focused laser beam, discharges, ion bombardments, or microwaves provide characteristic nano- and submicron-sized products and functional nanostructures. The book explores the chemistry and processing of metals and non-metals as well as molecules that are strongly dependent on the energy deposition processes and character of the materials. Descriptions of a wide range of topics are given from the perspective of a variety of research methodologies, material preparations, and applications. The reader is led to consider and review how a high-energy source interacts with materials, and what the key factors are that determine the quality and quantity of nanoproducts and nano-processing.

This book is designed to serve as a textbook for core courses offered to postgraduate students enrolled in chemistry. This book can also be used as a core or supplementary text for nuclear chemistry courses offered to students of chemical engineering. The book covers various topics of nuclear chemistry like Shell model, fission/fusion reaction, natural radioactive equilibrium series, nuclear reactions carried by various types of accelerators. In addition, it describes the law of decay of radioactivity, type of decay, and interaction of radiation with matter. It explains the difference between ionization counter, scintillation counter and solid state detector. This book also consists of end-of-book problems to help readers aid self-learning. The detailed coverage and pedagogical tools make this an ideal textbook for postgraduate students and researchers enrolled in various chemistry and engineering courses. This book will also be beneficial for industry professionals in the allied fields.

Absolute concepts of time and energy are integral to standard thermal physics, but background independent systems are devoid of them. This thesis explores the foundational question of generalising equilibrium statistical mechanics to background independent systems, and applies the resulting formulation to non-perturbative discrete quantum gravity. It offers a discussion of the rich interface of thermal physics and quantum gravity in this context, providing a broad contextualisation of such topics. This work details how standard tools from many-body physics can be generalised to discrete quantum gravity labelled with graph-based, or dual polyhedral, quanta that are common to various approaches like tensorial group field theory, loop quantum gravity, dynamical triangulations and lattice quantum gravity. It provides a systematic investigation, both conceptual and technical, of quantum gravitational Gibbs states, thermofield double vacuum states, and their application in condensate cosmology to probe questions of Big Bang singularity resolution and geometric inflation.

This book distills the knowledge gained from research into atoms in molecules over the last 10 years into a unique, handy reference. Throughout, the authors address a wide audience, such that this volume may equally be used as a textbook without compromising its research-oriented character. Clearly structured, the text begins with advances in theory before moving on to theoretical studies of chemical bonding and reactivity. There follow separate sections on solid state and surfaces as well as experimental electron densities, before finishing with applications in biological sciences and drug-design.
The result is a must-have for physicochemists, chemists, physicists, spectroscopists and materials scientists.

Annual Reports in Computational Chemistry, Volume 17 provides timely and critical reviews on important topics in computational chemistry. Topics covered in the series include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.

A graduate-level text that examines the semiclassical approach to quantum mechanics Physical systems have been traditionally described in terms of either classical or quantum mechanics. But in recent years, semiclassical methods have developed rapidly, providing deep physical insight and computational tools for quantum dynamics and spectroscopy. In this book, Eric Heller introduces and develops this subject, demonstrating its power with many examples. In the first half of the book, Heller covers relevant aspects of classical mechanics, building from them the semiclassical way through the semiclassical limit of the Feynman path integral. The second half of the book applies this approach to various kinds of spectroscopy, such as molecular spectroscopy and electron imaging and quantum dynamical systems with an emphasis on tunneling. Adopting a distinctly time-dependent viewpoint, Heller argues for semiclassical theories from experimental and theoretical vantage points valuable to research in physics and chemistry. Featuring more than two hundred figures, the book provides a geometric, phase-space, and coordinate-space pathway to greater understanding. Filled with practical examples and applications, The Semiclassical Way to Dynamics and Spectroscopy is a comprehensive presentation of the tools necessary to successfully delve into this unique area of quantum mechanics. A comprehensive approach for using classical mechanics to do quantum mechanics More than two hundred figures to assist intuition Emphasis on semiclassical Green function and wave packet perspective, as well as tunneling and spectroscopy Chapters include quantum mechanics of classically chaotic systems, quantum scarring, and other modern dynamical topics

This textbook provides a simple approach to understand the various complex aspects of stereochemistry. It deals with basic static stereochemistry and gives an overview of the different isomeric forms and nomenclatures. With simple writing style and many examples, this book covers the topics such as stereochemistry of hydrocarbons, alkenes, cycloalkenes, optically active compounds, trivalent carbon, fused, bridged and caged rings and related compounds. This textbook also covers the additional topics such as optical rotatory dispersion and circular dichroism, steroechemistry of elimination reactions, substitution reactions, rearrangement reactions and pericyclic reactions. The book includes pedagogical features like end-of-chapter problems and key concepts to help students in self-learning. The textbook is extremely useful for the senior undergraduate and postgraduate students pursuing course in chemistry, especially organic chemistry. Besides, this book will also be a useful reference book for professionals working in various chemical industries, biotechnology, bioscience and pharmacy.

Advances in Quantum Chemistry presents surveys of current topics in this rapidly developing field, one that has emerged at the cross section of the historically established areas of mathematics, physics, chemistry and biology. The book features detailed reviews written by leading international researchers. In this volume, the readers are presented with an exciting combination of themes.

This textbook presents a concise comparison of catalytic and biocatalytic systems outlining their catalytic properties and peculiarities. Moreover, it presents a brief introduction to the science of catalysis and attempts to unify different catalytic systems into a single, conceptually coherent structure. In fact, molecular dynamics and complexity may occur in both catalysts and biocatalysts, with many similarities in both their structural configuration and operational mechanisms. Moreover, the interactions between the different components of the catalytic system that are important in defining the overall activity, including the nature of active sites are discussed. Each chapter includes end of chapter questions supported by an online instructor solution manual. This textbook will be useful for undergraduate and graduate chemistry and biochemistry students.

This detailed book provides an overview of various classes of computational techniques, including machine learning techniques, commonly used for evaluating kinetic parameters of biological systems. Focusing on three distinct situations, the volume covers the prediction of the kinetics of enzymatic reactions, the prediction of the kinetics of protein-protein or protein-ligand interactions (binding rates, dissociation rates, binding affinities), and the prediction of relatively large set of kinetic rates of reactions usually found in quantitative models of large biological networks. Written for the highly successful Methods in Molecular Biology series, chapters include the kind of expert implementation advice that leads to successful results. Authoritative and practical, Computational Methods for Estimating the Kinetic Parameters of Biological Systems will be of great interest for researchers working through the challenge of identifying the best type of algorithm and who would like to use or develop a computational method for the estimation of kinetic parameters.

This book deals with the basic principles and techniques of nonequilibrium statistical mechanics. The importance of this subject is growing rapidly in view of the advances being made, both experimentally and theoretically, in statistical physics, chemical physics, biological physics, complex systems and several other areas. The presentation of topics is quite self-contained, and the choice of topics enables the student to form a coherent picture of the subject. The approach is unique in that classical mechanical formulation takes center stage. The book is of particular interest to advanced undergraduate and graduate students in engineering departments.

This book provides advanced undergraduate and graduate students with an overview of the fundamentals of cold and ultracold chemistry. Beginning with definitions of what cold and ultracold temperatures mean in chemistry, the book then takes the student through the essentials of scattering theory (classical and quantum mechanical), light-matter interaction, reaction dynamics and Rydberg physics. The author aims to show the reader the richness of the topic while motivating students to understand the fundamentals of these intriguing reactions and underlying connecting relationships. Including material which was previously only found in specialized review articles, this book provides students working in the fields of ultracold gases, chemical physics and physical chemistry with the tools they need to immerse themselves in the realm of cold and ultracold chemistry. This book opens up the exciting chemical laws which govern chemistry at low temperatures to the next generation of researchers.

The Science and Business of Drug Discovery is written for those who want to learn about the biopharmaceutical industry and its products whatever their level of technical knowledge. Its aim is to demystify the jargon used in drug development, but in a way that avoids over simplification and the resulting loss of key information. Each of the twenty chapters is illustrated with figures and tables which clarify some of the more technical points being made. Also included is a drug discovery case history which draws the relevant material together into a single chapter. In recognizing that it is difficult to navigate through the many external resources dealing with drug development, the book has been written to guide the reader towards the most appropriate information sources, including those listed in the two appendices. The following topics are covered: Different types of drugs: from small molecules to stem cells Background to chemistry of small and large molecules Historical background to drug discovery, pharmacology and biotechnology The drug discovery pipeline: from target discovery to marketed medicine Commercial aspects of drug discovery Challenges to the biopharmaceutical industry and its responses Material of specific interest to technology transfer executives, recruiters and pharmaceutical translators

This book presents contributions on a wide range of computational research applied to fields ranging from molecular systems to bulk structures. This volume highlights current trends in modern computational chemistry and discusses the development of theoretical methodologies, state-of-the-art computational algorithms and their practical applications. This volume is part of a continuous effort by the editors to document recent advances by prominent researchers in the area of computational chemistry. Most of the chapters are contributed by invited speakers and participants to International annual conference "Current Trends in Computational Chemistry", organized by Jerzy Leszczynski, one of the editors of the current volume. This conference series has become an exciting platform for eminent theoretical and computational chemists to discuss their recent findings and is regularly honored by the presence of Nobel laureates. Topics covered in the book include reactive force-field methodologies, coarse-grained modeling, DNA damage radiosensitizers, modeling and simulation of surfaces and interfaces, non-covalent interactions, and many others. The book is intended for theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance. It is a valuable resource for undergraduate, graduate and PhD students as well as for established researchers.

This essential volume explores a variety of tools and protocols of structure-based (homology modeling, molecular docking, molecular dynamics, protein-protein interaction network) and ligand-based (pharmacophore mapping, quantitative structure-activity relationships or QSARs) drug design for ranking and prioritization of candidate molecules in search of effective treatment strategy against coronaviruses. Beginning with an introductory section that discusses coronavirus interactions with humanity and COVID-19 in particular, the book then continues with sections on tools and methodologies, literature reports and case studies, as well as online tools and databases that can be used for computational anti-coronavirus drug research. Written for the Methods in Pharmacology and Toxicology series, chapters include the kind of practical detail and implementation advice that ensures high quality results in the lab. Comprehensive and timely, In Silico Modeling of Drugs Against Coronaviruses: Computational Tools and Protocols is an ideal reference for researchers working on the development of novel anti-coronavirus drugs for SARS-CoV-2 and for coronaviruses that will likely appear in the future.