Quantum theory is one of the most important and successful theories of modern physical science. It has been estimated that its principles form the basis for about 30 per cent of the world's manufacturing economy. This is all the more remarkable because quantum theory is a theory that nobody understands. Baggott brings the reader up to date with the results of experimental tests of quantum non-locality and complementarity that have been successfully carried out. He also reviews the latest thinking on alternative interpretations - pilot waves, decoherence, consciousness, many worlds and God - and the frontiers of quantum cosmology, quantum gravity and potential applications of quantum entanglement in computing, cryptography and teleportation. Quantum theory emerges largely unscathed, only serving to reinforce the point that the theory remains the most powerful framework for explaining observations of the quantum world, but that its orthodox interpretation continues to offer little in the way of understanding in terms of underlying physical processes. Quantum theory remains a mysterious theoretical black top hat from which white rabbits continue to be pulled. Students are usually advised not to ask how this particular conjuring trick is done.

Quantum theory is one of the most important and successful theories of modern physical science. It has been estimated that its principles form the basis for about 30 per cent of the world's manufacturing economy. This is all the more remarkable because quantum theory is a theory that nobody understands. Baggott brings the reader up to date with the results of experimental tests of quantum non-locality and complementarity that have been successfully carried out. He also reviews the latest thinking on alternative interpretations - pilot waves, decoherence, consciousness, many worlds and God - and the frontiers of quantum cosmology, quantum gravity and potential applications of quantum entanglement in computing, cryptography and teleportation. Quantum theory emerges largely unscathed, only serving to reinforce the point that the theory remains the most powerful framework for explaining observations of the quantum world, but that its orthodox interpretation continues to offer little in the way of understanding in terms of underlying physical processes. Quantum theory remains a mysterious theoretical black top hat from which white rabbits continue to be pulled. Students are usually advised not to ask how this particular conjuring trick is done.

This book embraces all physiochemical aspects of the structure and molecular dynamics of water, focusing on its role in biological objects, e.g. living cells and tissue, and in the formation of functionally active structures of biological molecules and their ensembles. Water is the single most abundant chemical found in all living things. It offers a detailed look into the latest modern physical methods for studying the molecular structure and dynamics of the water and provides a critical analysis of the existing literature data on the properties of water in biological objects. Water as a chemical reagent and as a medium for the formation of conditions for enzymatic catalysis is a core focus of this book. Although well suited for active researchers, the book as a whole, as well as each chapter on its own, can be used as fundamental reference material for graduate and undergraduate students throughout chemistry, physics, biophysics and biomedicine.

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.

The renowned Oxford Chemistry Primers series, which provides focused introductions to a range of important topics in chemistry, has been refreshed and updated to suit the needs of today's students, lecturers, and postgraduate researchers. The rigorous, yet accessible, treatment of each subject area is ideal for those wanting a primer in a given topic to prepare them for more advanced study or research. The learning features provided, including questions at the end of every chapter and online multiple-choice questions, encourage active learning and promote understanding. Furthermore, frequent diagrams, margin notes, and glossary definitions all help to enhance a student's understanding of these essential areas of chemistry. Chemical Bonding gives a clear and succinct explanation of this fundamental topic, which underlies the structure and reactivity of all molecules, and therefore the subject of chemistry itself. Little prior knowledge or mathematical ability is assumed, making this the perfect text to introduce students to the subject.

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 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.

This book presents the latest developments in bioinformatics, highlighting the importance of bioinformatics in genomics, transcriptomics, metabolism and cheminformatics analysis, as well as in drug discovery and development. It covers tools, data mining and analysis, protein analysis, computational vaccine, and drug design. Covering cheminformatics, computational evolutionary biology and the role of next-generation sequencing and neural network analysis, it also discusses the use of bioinformatics tools in the development of precision medicine. This book offers a valuable source of information for not only beginners in bioinformatics, but also for students, researchers, scientists, clinicians, practitioners, policymakers, and stakeholders who are interested in harnessing the potential of bioinformatics in many areas.

This textbook presents quantum mechanics at the junior/senior undergraduate level. It is unique in that it describes not only quantum theory, but also presents five laboratories that explore truly modern aspects of quantum mechanics. These laboratories include "proving" that light contains photons, single-photon interference, and tests of local realism. The text begins by presenting the classical theory of polarization, moving on to describe the quantum theory of polarization. Analogies between the two theories minimize conceptual difficulties that students typically have when first presented with quantum mechanics. Furthermore, because the laboratories involve studying photons, using photon polarization as a prototypical quantum system allows the laboratory work to be closely integrated with the coursework. Polarization represents a two-dimensional quantum system, so the introduction to quantum mechanics uses two-dimensional state vectors and operators. This allows students to become comfortable with the mathematics of a relatively simple system, before moving on to more complicated systems. After describing polarization, the text goes on to describe spin systems, time evolution, continuous variable systems (particle in a box, harmonic oscillator, hydrogen atom, etc.), and perturbation theory. The book also includes chapters which describe material that is frequently absent from undergraduate texts: quantum measurement, entanglement, quantum field theory and quantum information. This material is connected not only to the laboratories described in the text, but also to other recent experiments. Other subjects covered that do not often make their way into undergraduate texts are coherence, complementarity, mixed states, the density operator and coherent states. Supplementary material includes further details about implementing the laboratories, including parts lists and software for running the experiments. Computer simulations of some of the experiments are available as well. A solutions manual for end-of-chapter problems is available to instructors.

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 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.

Special numerical techniques are already needed to deal with n x n matrices for large n. Tensor data are of size n x n x...x n=nd, where nd exceeds the computer memory by far. They appear for problems of high spatial dimensions. Since standard methods fail, a particular tensor calculus is needed to treat such problems. This monograph describes the methods by which tensors can be practically treated and shows how numerical operations can be performed. Applications include problems from quantum chemistry, approximation of multivariate functions, solution of partial differential equations, for example with stochastic coefficients, and more. In addition to containing corrections of the unavoidable misprints, this revised second edition includes new parts ranging from single additional statements to new subchapters. The book is mainly addressed to numerical mathematicians and researchers working with high-dimensional data. It also touches problems related to Geometric Algebra.

This book explores novel computational strategies for simulating excess energy dissipation alongside transient structural changes in photoexcited molecules, and accompanying solvent rearrangements. It also demonstrates in detail the synergy between theoretical modelling and ultrafast experiments in unravelling various aspects of the reaction dynamics of solvated photocatalytic metal complexes. Transition metal complexes play an important role as photocatalysts in solar energy conversion, and the rational design of metal-based photocatalytic systems with improved efficiency hinges on the fundamental understanding of the mechanisms behind light-induced chemical reactions in solution. Theory and atomistic modelling hold the key to uncovering these ultrafast processes. Linking atomistic simulations and modern X-ray scattering experiments with femtosecond time resolution, the book highlights previously unexplored dynamical changes in molecules, and discusses the development of theoretical and computational frameworks capable of interpreting the underlying ultrafast phenomena.

This book introduces vibronic coupling density and vibronic coupling constant analyses as a way to understand molecular structure and chemical reactions. After quantum study, the behavior of electrons circulating around nuclei led to the principal concept that underlies all explanations in chemistry. Many textbooks have given plausible explanations to clarify molecular structure-for example, the bond elongation of ethylene under anionization and the nonplanar structure of ammonia. Frontier molecular orbital concepts were proposed to visualize the path of chemical reactions, and conventional explanations gave students a familiarity with molecular structures in terms of the electronic state. By contrast, this book offers a more rational and more convincing path to understanding. It starts from the ab initio molecular Hamiltonian and provides systematic, rational approaches to comprehend chemical phenomena. In this way, the book leads the reader to a grasp of the quantitative evaluation of the force applied under the molecular deformation process. As well, guidelines are offered for integrating the traditional "hand-waving" approach of chemistry with more rational and general VCD and VCC alternatives along with the outlook for newly functionalized chemical systems.

This book provides a vivid account of the early history of molecular simulation, a new frontier for our understanding of matter that was opened when the demands of theoretical physicists were met by the availability of the modern computers. Since their inception, electronic computers have enormously increased their performance, thus making possible the unprecedented technological revolution that characterizes our present times. This obvious technological advancement has brought with it a silent scientific revolution in the practice of theoretical physics. In particular, in the physics of matter it has opened up a direct route from the microscopic physical laws to observable phenomena. One can now study the time evolution of systems composed of millions of molecules, and simulate the behaviour of macroscopic materials and actually predict their properties. Molecular simulation has provided a new theoretical and conceptual tool that physicists could only dream of when the foundations of statistical mechanics were laid. Molecular simulation has undergone impressive development, both in the size of the scientific community involved and in the range and scope of its applications. It has become the ubiquitous workhorse for investigating the nature of complex condensed matter systems in physics, chemistry, materials and the life sciences. Yet these developments remain largely unknown outside the inner circles of practitioners, and they have so far never been described for a wider public. The main objective of this book is therefore to offer a reasonably comprehensive reconstruction of the early history of molecular simulation addressed to an audience of both scientists and interested non-scientists, describing the scientific and personal trajectories of the main protagonists and discussing the deep conceptual innovations that their work produced.

Dr. Catalano has for the last ten years been doing consulting for the Pharmaceutical Industry. During his consulting he discovered that small businesses such as, generic, startups, and virtual companies do not have the budget or the resources to apply the computer software utilized in project management and therefore do not apply project management principles in their business model. This reduces their effectiveness and increases their operating cost. Application of Project Management Principles to the Management of Pharmaceutical R&D Projects is presented as a paper-based system for completing all the critical activities needed apply the project management system. This will allow these small business to take advantage of the project management principles and gain all the advantages of the system. This book will be beneficial for beginners to understand the concepts of project management and for small pharmaceutical companies to apply the principles of project management to their business model.

London dispersion interactions are responsible for numerous phenomena in physics, chemistry and biology. Recent years have seen the development of new, physically well-founded models, and dispersion-corrected density functional theory (DFT) is now a hot topic of research. This book is an overview of current understanding of the physical origin and modelling of London dispersion forces manifested at an atomic level. It covers a wide range of system, from small intermolecular complexes, to organic molecules and crystalline solids, through to biological macromolecules and nanostructures. In presenting a broad overview of the of the physical foundations of dispersion forces, the book provides theoretical, physical and synthetic chemists, as well as solid-state physicists, with a systematic understanding of the origins and consequences of these ubiquitous interactions. The presentation is designed to be accessible to anyone with intermediate undergraduate mathematics, physics and chemistry.

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.

The latest volume in this series for organic chemists in industry presents critical discussions of widely used organic reactions or particular phases of a reaction. The material is treated from a preparative viewpoint, with emphasis on limitations, interfering influences, effects of structure and the selection of experimental techniques. The work includes tables that contain all possible examples of the reaction under consideration. Detailed procedures illustrate the significant modifications of each method.

Maximilian Scheurer presents a method for modeling excited states in atomistic, heterogeneous environments. The method utilizes the polarizable embedding (PE) model to mimic electrostatic and polarization interactions of a molecule with its environment. For high-level modeling of the molecule's excited states, the algebraic-diagrammatic construction scheme for the polarization propagator (ADC) is employed. The presented work outlines the theoretical foundations of PE and ADC and the combination of both methods, termed PE-ADC. The accuracy of PE-ADC is tested, and the charge-transfer (CT) excitation in the dodecin protein is studied. This book presents a comprehensive elaboration on the new PE-ADC method and a state-of-the-art application of PE-ADC to a photo-biochemical process.

This book highlights the genomic findings, observations, and analysis of DNA/RNA sequences and protein structure of the dreadful virus of this decade- COVID-19. The Corona group of viruses though known species, the strain that caused the Pandemic of 2019 is a completely new strain, belonging to the same corona family with a novel genetic make-up. This makes it a new pathogen which is causing the current outbreak leaving the global scientific community clueless of any therapeutic breakthrough. NCOV enjoys life threatening pathogenicity with mysterious genetic annotations. This book details and offers insights into its viral genetic arrangement, Virulence factors, probable mutations leading to the evolution of this new strain and more. It contains chapters on Virus evolutionary status and Genetic makeup leading to its pathogenicity which can be a new insight in understanding the nature of this clever microorganism and can pave way to the development of new drugs and Vaccines or a novel diagnostic approach for the early prognosis of the disease. A dedicated chapter on annotation of NCOV-19 virulence genes, translation of the genes to protein product, annotation of the antigenic sites on these proteins is also included. In all, this brief is a complete genomic annotation insight of NCOV-19 using AI, Data analytics and Bioinformatics analysis. In the current situation, this book is an extensive preliminary resource for Medical practitioners, Researchers, Academicians, Scientists, Biochemists, Bioinformaticians and other professionals interested in understanding the genetics of Novel Coronavirus 19, the best possible drug targets, ideal vaccine candidates and novel prognostic and diagnostic biomarkers.

The interactions of DNA with force are central to manifold fields of inquiry, including the de novo design of DNA nanostructures, the use of DNA to probe the principles of biological self-assembly, and the operation of cellular nanomachines. This work presents a survey of three distinct ways coarse-grained simulations can help characterize these interactions. A non-equilibrium energy landscape reconstruction technique is validated for use with the oxDNA model and a practical framework to guide future applications is established. A novel method for calculating entropic forces in DNA molecules is outlined and contrasted with existing, flawed approaches. Finally, a joint experimental-simulation study of large DNA origami nanostructures under force sheds light on design principles and, through vivid illustrations, their unfolding process. This text provides an accessible and exciting launching point for any student interested in the computational study of DNA mechanics and force interactions.

This book reviews various aspects of molecular spectroscopy and its application in materials science, chemistry, physics, medicine, the arts and the earth sciences. Written by an international group of recognized experts, it examines how complementary applications of diverse spectroscopic methods can be used to study the structure and properties of different materials. The chapters cover the whole spectrum of topics related to theoretical and computational methods, as well as the practical application of spectroscopic techniques to study the structure and dynamics of molecular systems, solid-state crystalline and amorphous materials, surfaces and interfaces, and biological systems. As such, the book offers an invaluable resource for all researchers and postgraduate students interested in the latest developments in the theory, experimentation, measurement and application of various advanced spectroscopic methods for the study of materials.