This book explores how structure impacts the dynamics of organic molecules in an extensive and impressive range of femtosecond time-resolved experiments that are combined with state-of-the-art theoretical approaches. It explores an area of molecular dynamics that remains largely uncharted and provides an extraordinary overview, along with novel insights into the concept of the dynamophore - the functional group of ultrafast science. Divided into four parts, this book outlines both experimental and computational studies on the VUV photoinduced dynamics of four cyclic ketones and one linear ketone, the ring-opening and dissociative dynamics of cyclopropane, and the potential ultrafast intersystem crossing in three methylated benzene derivatives. Model systems for the disulfide bond and the peptide bond, both of which are related to the structure of proteins, are also investigated. This highly informative and carefully presented book offers a wealth of scientific insights for all scholars with an interest in molecular dynamics.

This book is dedicated to recent advancements in theoretical and computational studies on the interactions of hydrogen and hydrogenated molecules with metal surfaces. These studies are driven by the development of high-performance computers, new experimental findings, and the extensive work of technological applications towards the realization of a sustainable hydrogen economy. Understanding of the elementary processes of physical and chemical reactions on the atomic scale is important in the discovery of new materials with high chemical reactivity and catalytic activity, as well as high stability and durability. From this point of view, the book focuses on the behavior of hydrogen and hydrogenated molecules on flat, stepped, and reconstructed metal surfaces. It also tackles the quantum mechanical properties of hydrogen and related adsorbates; namely, molecular orbital angular momentum (spin) and diffusion along the minimum potential energy landscape on metal surfaces. All of these profoundly influence the outcomes of (1) catalytic reactions that involve hydrogen; (2) hydrogen storage in metals; and (3) hydrogen purification membranes. Lastly, it surveys the current status of the technology, outlook, and challenges for the long-desired sustainable hydrogen economy in relation to the topics covered in the book.

Supramolecular chemistry deals with the design, synthesis, and study of molecular structures held together by non-covalent interactions. Structures of this type are ubiquitous in nature and are frequently used as blueprints for the design of synthetic equivalents. This reference demonstrates the seminal importance of supramolecular chemistry and self-organization in the design and synthesis of novel organic materials, inorganic materials, and biomaterials. With contributions from leading workers in the field, the book shows how the bottom-up approach of supramolecular chemistry can be used not only to synthesize new materials, but to operate specific molecular devices as well.

This book summarizes the state of the art in the theoretical modeling of inorganic nanostructures. Extending the first edition, published in 2015, it presents applications to new nanostructured materials and theoretical explanations of recently discovered optical and thermodynamic properties of known nanomaterials. It discusses the developments in theoretical modeling of nanostructures, describing fundamental approaches such as symmetry analysis and applied calculation methods. The book also examines the theoretical aspects of many thermodynamic and the optical properties of nanostructures. The new edition includes additional descriptions of the theoretical modeling of nanostructures in novel materials such as the V2O5 binary oxide, ZnS, CdS, MoSSe and SnS2.

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.

This edited, multi-author book gathers selected, peer-reviewed contributions based on papers presented at the 23rd International Workshop on Quantum Systems in Chemistry, Physics, and Biology (QSCP-XXIII), held in Mopani Camp, The Kruger National Park, South Africa, in September 2018. The content is primarily intended for scholars, researchers, and graduate students working at universities and scientific institutes who are interested in the structure, properties, dynamics, and spectroscopy of atoms, molecules, biological systems, and condensed matter.

This book provides a graduate-level introduction to three powerful and closely related techniques in condensed matter physics: memory functions, projection operators, and the defect technique. Memory functions appear in the formalism of the generalized master equations that express the time evolution of probabilities via equations non-local in time, projection operators allow the extraction of parts of quantities, such as the diagonal parts of density matrices in statistical mechanics, and the defect technique allows solution of transport equations in which the translational invariance is broken in small regions, such as when crystals are doped with impurities. These three methods combined form an immensely useful toolkit for investigations in such disparate areas of physics as excitation in molecular crystals, sensitized luminescence, charge transport, non-equilibrium statistical physics, vibrational relaxation, granular materials, NMR, and even theoretical ecology. This book explains the three techniques and their interrelated nature, along with plenty of illustrative examples. Graduate students beginning to embark on a research project in condensed matter physics will find this book to be a most fruitful source of theoretical training.

This volume highlights the recent advances and state of art in the experimental and theoretical studies of organometallic magnets. A plethora of organic ligands such as Mannich-base derivatives, redox-active chromophores, cyanides, Schiff base among others are used to coordinate to 3d transition metals, 4f lanthanides and 5f actinides to design the molecular magnets. Deep analysis of the coordination sphere symmetry, electronic distribution, luminescence are investigated to perform magneto-structural correlation leading to a better understanding of the magnetic properties. Furthermore, the rationalization of the magnetic behavior can be reached using ab initio calculations. The multiple applications that these molecular magnets offer could revolutionize the high-density data storage, spintronics and quantum computing technologies. This volume provides a discussion of these topics from leading international experts and will be a useful reference for researchers working in this field.

This book provides a unique and comprehensive overview of the latest advances, challenges and accomplishments in the rapidly growing field of theoretical and computational materials science. Today, an increasing number of industrial communities rely more and more on advanced atomic-scale methods to obtain reliable predictions of materials properties, complement qualitative experimental analyses and circumvent experimental difficulties. The book examines some of the latest and most advanced simulation techniques currently available, as well as up-to-date theoretical approaches adopted by a selected panel of twelve international research teams. It covers a wide range of novel and advanced materials, exploring their structural, elastic, optical, mass and electronic transport properties. The cutting-edge techniques presented appeal to physicists, applied mathematicians and engineers interested in advanced simulation methods in materials science. The book can also be used as additional literature for undergraduate and postgraduate students with majors in physics, chemistry, applied mathematics and engineering.

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.

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 presents a variety of techniques for tackling phenomena that are not amenable to the conventional approach based on the concept of probabilities. The methods described rely on the use of path integration, thermal Green functions, time-temperature propagators, Liouville operators, second quantization, and field correlators at finite density and temperature. Also exploring the statistical mechanics of unstable quantum systems, the book is intended as a supplementary or reference text for use in one-semester graduate courses on Quantum Mechanics, Thermodynamics, Electromagnetism, and Mathematical Methods in Physics.

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.

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.

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.

Since the second half of the 20th century machine computations have played a critical role in science and engineering. Computer-based techniques have become especially important in molecular biology, since they often represent the only viable way to gain insights into the behavior of a biological system as a whole. The complexity of biological systems, which usually needs to be analyzed on different time- and size-scales and with different levels of accuracy, requires the application of different approaches, ranging from comparative analysis of sequences and structural databases, to the analysis of networks of interdependence between cell components and processes, through coarse-grained modeling to atomically detailed simulations, and finally to molecular quantum mechanics. This book provides a comprehensive overview of modern computer-based techniques for computing the structure, properties and dynamics of biomolecules and biomolecular processes. The twenty-two chapters, written by scientists from all over the world, address the theory and practice of computer simulation techniques in the study of biological phenomena. The chapters are grouped into four thematic sections dealing with the following topics: the methodology of molecular simulations; applications of molecular simulations; bioinformatics methods and use of experimental information in molecular simulations; and selected applications of molecular quantum mechanics. The book includes an introductory chapter written by Harold A. Scheraga, one of the true pioneers in simulation studies of biomacromolecules.

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 brief introduces readers to an alternative thermochemical reference system that makes it possible to use the heats of formation of organic compounds to deduce the energies that depend entirely on their structures, and which provides calculated values for most of the characteristic structures appearing in organic molecules. These structure-dependent energies are provided e.g. for selected compounds of normal and cyclic alkanes, open chain and cyclic olefins (including conjugated polyenes), alkynes, aromatic hydrocarbons and their substituted derivatives. The oxygen, sulfur and nitrogen derivatives of the above-mentioned compounds are also represented with calculated structure-dependent energies including alcohols, ethers, aldehydes and ketones, carboxylic acids, thiols, sulfides, amines, amides, heterocyclic compounds and others. Most organic reactions can be interpreted as the disappearance of certain structures and formation of others. If the structure-dependent energies are known, it can be shown how the disappearing and the newly formed structures contribute to the heat of reactions and to the driving forces. As experienced by the author, who pioneered the concept, structure dependent energies can help teachers to make organic chemistry more accessible for their students. Accordingly, the brief offers a valuable resource for all those who teach organic chemistry at universities, and for those who are learning it.

This concise book introduces and discusses the basic theory of conical intersections with applications in atomic, molecular and condensed matter physics. Conical intersections are linked to the energy of quantum systems. They can occur in any physical system characterized by both slow and fast degrees of freedom - such as e.g. the fast electrons and slow nuclei of a vibrating and rotating molecule - and are important when studying the evolution of quantum systems controlled by classical parameters. Furthermore, they play a relevant role for understanding the topological properties of condensed matter systems. Conical intersections are associated with many interesting features, such as a breakdown of the Born-Oppenheimer approximation and the appearance of nontrivial artificial gauge structures, similar to the Aharonov-Bohm effect. Some applications presented in this book include - Molecular Systems: some molecules in nonlinear nuclear configurations undergo Jahn-Teller distortions under which the molecule lower their symmetry if the electronic states belong to a degenerate irreducible representation of the molecular point group. - Solid State Physics: different types of Berry phases associated with conical intersections can be used to detect topologically nontrivial states of matter, such as topological insulators, Weyl semi-metals, as well as Majorana fermions in superconductors. - Cold Atoms: the motion of cold atoms in slowly varying inhomogeneous laser fields is governed by artificial gauge fields that arise when averaging over the fast internal degrees of freedom of the atoms. These gauge fields can be Abelian or non-Abelian, which opens up the possibility to create analogs to various relativistic effects at low speed.

Designing molecules and materials with desired properties is an important prerequisite for advancing technology in our modern societies. This requires both the ability to calculate accurate microscopic properties, such as energies, forces and electrostatic multipoles of specific configurations, as well as efficient sampling of potential energy surfaces to obtain corresponding macroscopic properties. Tools that can provide this are accurate first-principles calculations rooted in quantum mechanics, and statistical mechanics, respectively. Unfortunately, they come at a high computational cost that prohibits calculations for large systems and long time-scales, thus presenting a severe bottleneck both for searching the vast chemical compound space and the stupendously many dynamical configurations that a molecule can assume. To overcome this challenge, recently there have been increased efforts to accelerate quantum simulations with machine learning (ML). This emerging interdisciplinary community encompasses chemists, material scientists, physicists, mathematicians and computer scientists, joining forces to contribute to the exciting hot topic of progressing machine learning and AI for molecules and materials. The book that has emerged from a series of workshops provides a snapshot of this rapidly developing field. It contains tutorial material explaining the relevant foundations needed in chemistry, physics as well as machine learning to give an easy starting point for interested readers. In addition, a number of research papers defining the current state-of-the-art are included. The book has five parts (Fundamentals, Incorporating Prior Knowledge, Deep Learning of Atomistic Representations, Atomistic Simulations and Discovery and Design), each prefaced by editorial commentary that puts the respective parts into a broader scientific context.

This book sheds new light on the dynamical behaviour of electron spins in molecules containing two unpaired electrons (i.e. a radical pair). The quantum dynamics of these spins are made complicated by the interaction between the electrons and the many nuclear spins of the molecule; they are intractable using analytical techniques, and a naive numerical diagonalization is not remotely possible using current computational resources. Hence, this book presents a new method for obtaining the exact quantum-mechanical dynamics of radical pairs with a modest number of nuclear spins. Readers will learn how a calculation that would take 13 years using conventional wavepacket propagation can now be done in 1 day, and will also discover a new semiclassical method for approximating the dynamics in the presence of many nuclear spins. The new methods covered in this book are shown to provide significant insights into three topical and diverse areas: charge recombination in molecular wires (which can be used in artificially mimicking photosynthesis), magnetoelectroluminescence in organic light-emitting diodes, and avian magnetoreception (how birds sense the Earth's magnetic field in order to navigate).

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.

What is quantum mechanics? Learn from the experts in the ALL-NEW LADYBIRD EXPERT SERIES A clear, simple and entertaining introduction to the weird, mind-bending world of the very, very small. Written by physicist and broadcaster Professor Jim Al-Khalili, Quantum Mechanics explores all the key players, breakthroughs, controversies and unanswered questions of the quantum world. You'll discover: - How the sun shines - Why light is both a wave and a particle - The certainty of the Uncertainty Principle - Schrodinger's Cat - Einstein's spooky action - How to build a quantum computer - Why quantum mechanics drives even its experts completely crazy 'Jim Al-Khalili has done an admirable job of condensing the ideas of quantum physics from Max Planck to the possibilities of quantum computers into brisk, straightforward English' THE TIMES Learn about other topics in the Ladybird Experts series including The Big Bang, Gravity, Climate Change and Evolution. Written by the leading lights and most outstanding communicators in their fields, the Ladybird Expert books provide clear, accessible and authoritative introductions to subjects drawn from science, history and culture. For an adult readership, the Ladybird Expert series is produced in the same iconic small format pioneered by the original Ladybirds. Each beautifully illustrated book features the first new illustrations produced in the original Ladybird style for nearly forty years.

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.