Quantum and theoretical chemistry Books

Book SynopsisSince the early 20th century, X-ray and electron scattering has provided a powerful means by which the location of atoms can be identified in gas-phase molecules and condensed matter with sub-atomic spatial resolution. Scattering techniques can also provide valuable observables of the fundamental properties of electrons in matter such as an electron’s spin and its energy. In recent years, significant technological developments in both X-ray and electron scattering have paved the way to time-resolved analogues capable of capturing real-time snapshots of transient structures undergoing a photochemical reaction. Structural Dynamics with X-ray and Electron Scattering is a two-part book that firstly introduces the fundamental background to scattering theory and photochemical phenomena of interest. The second part discusses the latest advances and research results from the application of ultrafast scattering techniques to imaging the structure and dynamics of gas-phase molecules and condensed matter. This book aims to provide a unifying platform for X-ray and electron scattering.Table of ContentsUltrafast Molecular Spectroscopy in the Gas Phase;Ultrafast Spectroscopy in Solid Matter;Theory of Time-dependent Scattering;Femtosecond Diffraction with Laser-driven Hard X-ray Sources: Nuclear Motions and Transient Charge Densities;Imaging Clusters and Their Dynamics with Single-shot Coherent Diffraction;Ultrafast Nanoscale Imaging with High Harmonic Sources;X-ray Resonant Scattering and Holography with Application to Magnetization Dynamics;Free Electron Lasers for X-ray Scattering and Diffraction;Time-resolved X-ray Scattering of Excited State Structure and Dynamics;Photoelectron Diffraction;The Many Facets of Ultrafast Electron Diffraction and Microscopy: Development and Applications;Imaging Ultrafast Structural Dynamics with Megaelectronvolt Ultrafast Electron Diffraction;Laser Induced Electron Diffraction;Electron Imaging in Action: Attosecond Electron Diffraction and Microscopy;RF Cavity-based Ultrafast Transmission Electron Microscopy;Next-generation Electron Sources

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Book SynopsisChemical modelling covers a wide range of disciplines and this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, isomerism in polyoxometalate chemistry, modelling molecular magnets, molecular modelling of cyclodextrin inclusion complexes and graphene nanoribbons heterojunctions.Table of ContentsAccelerated discovery of new molecules for excitonic solar cells via machine learning and virtual screening; Computational modelling of isomeric polyoxometalates; Molecular modeling of cyclodextrin inclusion complexes; Heterojunctions of armchair graphene nanoribbons; Proton transport and the topology of hydrogen bond networks: The case of phosphoric acid and water systems; From global to local – hybrid density functionals for weak and strong correlation

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Book SynopsisOver the past decade, great strides have been taken in developing methodologies that can treat more and more complex nano- and nano-bio systems embedded in complex environments. Multiscale Dynamics Simulations covers methods including DFT/MM-MD, DFTB and semi-empirical QM/MM-MD, DFT/MMPOL as well as Machine-learning approaches to all of the above. Focusing on key methodological breakthroughs in the field, this book provides newcomers with a comprehensive menu of multiscale modelling options so that they can better chart their course in the nano/bio world.Table of ContentsQM/MM with Auxiliary DFT in deMon2k; Computational Enzymology: A Challenge for Multiscale Approaches; QM/MM Simulations of Proteins: Is Explicit Inclusion of Polarization on the Horizon?; Electron and Molecular Dynamics Simulations with Polarizable Embedding; DFTB and Hybrid-DFTB Schemes: Application to Metal Nanosystems, Isolated and in Environments; From Atomic Orbitals to Nano-scale Charge Transport with Mixed Quantum/Classical Non-adiabatic Dynamics: Method, Implementation and Application; Modeling Nanocatalytic Reactions with DFTB/MM-MD and DFTB/NMD; Hohenberg–Kohn Theorems as a Basis for Multi-scale Simulations: Frozen-density Embedding Theory; 3D-RISM-KH Molecular Solvation Theory; Free Energy Analysis Algorithms along Transition Paths and Transmembrane Ion Permeation; Pathways in Classification Space: Machine Learning as a Route to Predicting Kinetics of Structural Transitions in Atomic Crystals; Machine Learning Algorithms for the Analysis of Molecular Dynamics Trajectories

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Book SynopsisWritten chemical formulas, such as C2H6O, can tell us the constituent atoms a molecule contains but they cannot differentiate between the possible geometrical arrangements (isomers) of these models. Yet the chemical properties of different isomers can vary hugely. Therefore, to understand the world of chemistry we need to ask what kind of isomers can be produced from a given atomic composition, how are isomers converted into each other, how do they decompose into smaller pieces, and how can they be made from smaller pieces? The answers to these questions will help us to discover new chemistry and new molecules. A potential energy surface (PES) describes a system, such as a molecule, based on geometrical parameters. The mathematical properties of the PES can be used to calculate probable isomer structures as well as how they are formed and how they might behave. Exploration on Quantum Chemical Potential Energy Surfaces focuses on the PES search based on quantum chemical calculations. It describes how to explore the chemical world on PES, discusses fundamental methods and specific techniques developed for efficient exploration on PES, and demonstrates several examples of the PES search for chemical structures and reaction routes.Table of ContentsIntroduction;Exploration Methods;Tours on Potential Energy Surfaces;Exploration for Novel Chemistry

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Book SynopsisChemical modelling covers a wide range of disciplines, and this book is the first stop for any chemist, materials scientist, biochemist, or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, considerations towards rigorous foundations for the natural-orbital representation of molecular electronic transitions, quantum and classical embedding schemes for optical properties, machine learning for excited states, ultrafast and wave function-based electron dynamics, and attosecond chemistry.Table of ContentsTowards Predictive Computational Catalysis - A Case Study of Olefin Metathesis with Mo Imido Alkylidene N-heterocyclic Carbene Catalysts;Quantum-derived Embedding Schemes for Local Excitations;Natural-orbital Representation of Molecular Electronic Transitions;Developing Electron Dynamics into a Tool for 21st Century Chemistry Simulations;Recent Advances in Theoretical Attosecond Chemistry;Recent Advances in Machine Learning for Electronic Excited State Molecular Dynamics Simulations

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Book SynopsisChemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelliing the structure, properties and reactions of atoms, molecules and materials. Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.Table of ContentsPreface; Modelling Photochemical Pharmaceutics and Photodegrading; Proton transport; Polarizabilities and hyperpolarizabilities; Numerical Methods in Chemistry; Elongation method; Quantum Monte Carlo Methods; Neural Networks; Protein Folding; Mechanically Induced Chemistry: First-Principles Simulation; Nanoelectronics; Orbital Dependent Exact Exchange Methods in Denisty Functional Theory; Computer-Aided Drug Design

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Book SynopsisIons are ubiquitous in chemical, technological, ecological and biological processes. Characterizing their role in these processes in the first place requires the evaluation of the thermodynamic parameters associated with the solvation of a given ion. However, due to the constraint of electroneutrality, the involvement of surface effects and the ambiguous connection between microscopic and macroscopic descriptions, the determination of single-ion solvation properties via both experimental and theoretical approaches has turned out to be a very difficult and highly controversial problem. This unique book provides an up-to-date, compact and consistent account of the research field of single-ion solvation thermodynamics that has over one hundred years of history and still remains largely unsolved. By reviewing the various approaches employed to date, establishing the relevant connections between single-ion thermodynamics and electrochemistry, resolving conceptual ambiguities, and giving an exhaustive data compilation (in the context of alkali and halide hydration), this book provides a consistent synthesis, in depth understanding and clarification of a large and sometimes very confusing research field. The book is primarily aimed at researchers (professors, postgraduates, graduates, and industrial researchers) concerned with processes involving ionic solvation properties (these are ubiquitous, eg. in physical/organic/analytical chemistry, electrochemistry, biochemistry, pharmacology, geology, and ecology). Because of the concept definitions and data compilations it contains, it is also a useful reference book to have in a university library. Finally, it may be of general interest to anyone wanting to learn more about ions and solvation. Key features: - discusses both experimental and theoretical approaches, and establishes the connection between them - provides both an account of the past research (covering over one hundred years) and a discussion of current directions (in particular on the theoretical side) - involves a comprehensive reference list of over 2000 citations - employs a very consistent notation (including table of symbols and unambiguous definitions of all introduced quantities) - provides a discussion and clarification of ambiguous concepts (ie. concepts that have not been defined clearly, or have been defined differently by different authors, leading to confusion in past literature) - encompasses an exhaustive data compilation (in the restricted context of alkali and halide hydration), along with recommended values (after critical analysis of this literature data) - is illustrated by a number of synoptic colour figures, that will help the reader to grasp the connections between different concepts in one single pictureTrade Review'This book gives a comprehensive survey of principles, theory and experimental aspects of single ion solvation.''the authors make extensive use of numbered lists of points. I found that this type of presentation works well.''It is this combination of comprehensive lists and personal recommendations that will make the book particularly valuable.''I recommend this book to all those who use ions and hope that it will be purchased by every chemistry research library.' * Ruth Lynden-Bell *"offers the best discussion I've seen of the subject's complexities and subtleties. The book's careful explanations should make its readers much more comfortable in tackling the thorny issues""It is hard to overemphasize the high quality of the writing" * Donald G Truhlar *Table of ContentsChapter 1: Introduction; Chapter 2: Fundamental problems; Chapter 3: Concepts and definitions; Chapter 4: Methods; Chapter 5: Results; Chapter 6: Conclusion

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Book SynopsisThe aim of this book is to provide a general introduction into the science behind non-covalent interactions and molecular complexes using some important experimental and theoretical methods and approaches. It is the first monograph on this subject written in close collaboration between a theoretician and an experimentalist which presents a coherent description of non-covalent interactions viewed from these two perspectives. The book describes the experimental and theoretical techniques, and some results obtained by these, which are useful in conveying the principles underlying the observable or computable properties of molecular clusters. The chemical and physical background underlying non-covalent interactions are treated comprehensively and non-covalent interactions is contrasted to ionic, covalent and metallic bonding. The role of dispersion and electrostatic interactions, static and induced multipole moments, charge transfer and charge localisation and de-localisation are described. In addition, the nomenclature and classification of non-covalent interactions and molecular clusters is discussed since there is still no unique agreement on it. The authors were among first who coined the term non-covalent for intermolecular interactions and all interactions can thus be categorised as metallic, covalent and non-covalent. The book covers covalent bonding where the properties of a moiety in a molecular cluster are concerned, for instance its electrostatic multipole moments. The historic development of the field is also briefly outlined, starting from van der Waals who first recognized the fact that molecules in the gas phase interact, through London who explained the fact that non-polar uncharged systems attract each other, making a connection to modern work of theoreticians and experimentalists who have contributed to the present knowledge in the field. The role of non-covalent interactions in nature is discussed and the book also argues why non-covalent interactions and not covalent ones play a key role in biological systems. The authors show the unique significance of non-covalent interactions in biological systems and describe several important processes (molecular recognition, structure of biomacromolecules, etc) that are fundamentally determined by non-covalent interactions. The book is aimed at undergraduate and graduate students who need to learn more about non-covalent interactions and their role in chemistry, physics and biology. It also provides valuable information to non-specialist scientists and also those who work in the area who will find it interesting reading. As both experimental and theoretical procedures are covered, this enables the reader to orientate themselves in this very intensely growing area.Trade ReviewHobza and Muller-Dethlefs present a good overview of many of the theoretical and experimental considerations important to the study of the entire spectrum of non-covalent interactions...we find this monograph to be a valuable resource that will be required reading for graduate students in our laboratories for years to come. -- JACS, 2010, 132, 9512, Gregory s Tschumper and Nathan Hammer Journal of the American Chemical Society (JACS) - NO LONGER ACCEPTING REVIEWSTable of ContentsChapter 1: Introduction; Chapter 2: Characteristics of Non-covalent Complexes and Their Determination by Experimental and Theoretical Techniques; Chapter 3: Potential Energy and Free Energy Surfaces; Chapter 4: Classification of Non-covalent Complexes; Chapter 5: Interpretation of Experimental Results and Types of Molecular Clusters; Chapter 6: Extended Molecular Clusters in Chemistry, the Atmosphere and Stereospecific Molecular Recognition; Subject Index

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Book SynopsisChemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area. Volume 6 examines the literature published between June 2007 and May 2008Table of ContentsFront matter; Contents; Editorial announcement; Preface; Polarizabilities and hyperpolarizabilitiesIn memoriam of David M. Bishop.; Spin-polarized reactivity indices from density functional theory: theory and applications; QSAR–old and new directions; Excitations; Wavefunction-based ab initio correlation method for metals: application of the incremental scheme to Be, Mg, Zn, Cd, and Hg; A new methodology for the development of numerical methods for the numerical solution of the Schr÷dinger equation; Nanostructures;

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Book SynopsisThis book is a presentation of a qualitative theory of chemical bonding stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to “rationalize” the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, physical and inorganic chemistry.Table of ContentsHow Science Deals with Complex Problems; What We Know About Atoms and Molecules; A Strategy for Electronic Structure; The Pauli Principle and Orbitals; A Model Polyatomic: Methane; Lone Pairs of Electrons; Organic Molecules with Multiple Bonds; Molecular Symmetry; Diatomics with Multiple Bonds; Dative Bonds; Delocalised Electronic Substructures: Aromaticity; Organic and Inorganic Chemistry; Further Down the Periodic Table; Reconsidering Empirical Rules; Mavericks and Other Lawbreakers; The Transition Elements; Omissions and Conclusions.

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Book SynopsisThe Schrödinger equation is the master equation of quantum chemistry. The founders of quantum mechanics realised how this equation underpins essentially the whole of chemistry. However, they recognised that its exact application was much too complicated to be solvable at the time. More than two generations of researchers were left to work out how to achieve this ambitious goal for molecular systems of ever-increasing size. This book focuses on non-mainstream methods to solve the molecular electronic Schrödinger equation. Each method is based on a set of core ideas and this volume aims to explain these ideas clearly so that they become more accessible. By bringing together these non-standard methods, the book intends to inspire graduate students, postdoctoral researchers and academics to think of novel approaches. Is there a method out there that we have not thought of yet? Can we design a new method that combines the best of all worlds?Table of ContentsIntracule Functional Theory (D L Crittenden & P M W Gill); r12 methodsA" (F Manby); Solving Problems with Strong Correlation using Density Matrix Renormalization Group (DMRG) (G K-L Chan & S Sharma); Reduced Density Matrix Theory for Many-Electron Correlation (D A Mazziotti); Finite Size Scaling for Criticality of the Schrodinger Equation (S Kais); The Generalized Sturmian Method (J Avery & J Avery); Slater-type Orbital Basis Sets: Reliable and Rapid Solution of the Schrodinger Equation for Accurate Molecular Properties (P E Hoggan); Modern Ab-Initio Valence Bond Methods (P C Hiberty & S Shaik); Quantum Monte Carlo Approaches for Tackling Electronic Correlation (M Mella & G Morosi); Solving the Schrodinger Equation on Real Space Grids and with Random Walks (T L Beck & J H Dedrick); Solving the Schrodinger Equation: Has Everything Been Tried? Changes in Dense Linear Algebra Kernels Decades-Long Perspective (P Luszczek et al.).

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Book SynopsisThis book is a presentation of a qualitative theory of chemical bonding, stressing the physical processes which occur on bond formation. It differs from most (if not all) other books in that it does not seek to “rationalise” the phenomena of bonding by a series of mnemonic rules. A principal feature is a unified and consistent treatment across all types of bonding in organic, inorganic, and physical chemistry.Each chapter has an Assignment Section containing “problems” which might be usefully attempted to improve the understanding of the new material in that chapter.The new edition has had several appendices added which give support to concepts which, if included in the main text, would have hindered the main thrust of the presentation. These new appendices are an attempt to clarify oversights and errors which have been tacitly ignored and which have now become part of the conventional wisdom.Table of ContentsHow Science Deals with Complex Problems; What We Know About Atoms and Molecules; A Strategy for Electronic Structure; The Pauli Principle and Orbitals; A Model Polyatomic: Methane; Lone Pairs of Electrons; Organic Molecules with Multiple Bonds; Molecular Symmetry; Diatomics with Multiple Bonds; Dative Bonds; Delocalised Electronic Substructures: Aromaticity; Organic and Inorganic Chemistry; Further Down the Periodic Table; Reconsidering Empirical Rules; Mavericks and Other Lawbreakers; The Transition Elements; The Quantum Theory of Polymers and Solids; Omissions and Conclusions.

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Book SynopsisIn Silico methods to predict toxicity have become increasingly important recently, particularly in light of European legislation such as REACH and the Cosmetics Regulation. They are also being used extensively worldwide e.g. in the USA, Canada, Japan and Australia. In assessing the risk that a chemical may pose to human health or to the environment, focus is now being directed towards exploitation of in silico methods to replace in vivo or in vitro techniques. A prediction of potential toxicity requires several stages: 1) Collation and organisation of data available for the compound, or if this is not available, information for related compounds. 2) An assessment of the quality of the data. 3) Generation of additional information about the compound using computational techniques at various levels of complexity - calculation of physico-chemical properties, 2-D, 3-D / MO descriptors and specific receptor modelling / interaction. 4) Use of an appropriate strategy to predict toxicity - ie a statistically valid method which makes best use of all available information (mechanism of action, activity for related compounds, extrapolation across species and endpoints, likely exposure scenario amounts over time etc). 5) Consideration then needs to be given to how this information is used in the real world ie use of expert systems / tools as relevant to assessors (if sufficiently different to previous) - weight of evidence approaches. 6) Finally evidence should be presented from case studies within this area. No other publication brings together information on all of these areas in one book and this publication is unique in that it provides a logical progression through every one of these key stages and defines the use of computational approaches to predict the environmental toxicity and human health effects of organic chemicals. The volume is aimed at the developers and users of in silico toxicology and provides an analysis of all aspects required for in silico prediction of toxicology, including data collation, quality assessment and computational approaches. The contributions from recognised leaders in each of these areas include evidence of the use and applicability of approaches using real world case studies concerning both environmental and human health effects. The book provides a very useful single source reference for people working in this area including academics, professionals, under- and post-graduate students as well as Governmental Regulatory Scientists involved in chemical risk assessment and REACH.Table of ContentsIntroduction; Section 1: Compiling the Model; Sources of Toxicity Data for In Silico Toxicology; Calculation of Physico-Chemical Properties; Calculation of Theoretical 2-D Descriptors; Calculation of Molecular Orbital Descriptors; QSAR Methods: Receptor Modelling in Toxicology; Evaluating Data Quality; Section 2: Data Integration, Analysis and Utilisation; QSAR Methods: Statistical Methodologies; Characterisation, Evaluation and Possible Validation of a QSAR; Applicability Domain Mechanisms of Toxic Action in In Silico Toxicology; Formation of Categories; Read-Across Endpoint-Based Extrapolation; Role of Exposure in Modelling; Expert Systems Tools for Category Formation and Read-Across; Section 3: Application of In Silico Toxicology to Risk Assessment; Weight of Evidence in Toxicity Prediction; Integrated Testing Strategies; Case Study: Predicting Environmental Toxicity; Case Study: Predicting Human Health; In Silico Toxicology in Risk Assessment

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Book SynopsisNanoscience is one of the most exciting areas of modern physical science as it encompasses a range of techniques rather than a single discipline. It stretches across the whole spectrum of science including: medicine and health, physics, engineering and chemistry. Providing a deep understanding of the behaviour of matter at the scale of individual atoms and molecules, it provides a crucial step towards future applications of nanotechnology. The remarkable improvements in both theoretical methods and computational techniques make it possible for modern computational nanoscience to achieve a new level of chemical accuracy. It is now a discipline capable of leading and guiding experimental efforts rather than just following others. Computational Nanoscience addresses modern challenges in computational science, within the context of the rapidly evolving field of nanotechnology. It satisfies the need for a comprehensive, yet concise and up-to-date, survey of new developments and applications presented by the world's leading academics. It documents major, recent advances in scientific computation, mathematical models and theory development that specifically target the applications in nanotechnology. Suitable for theoreticians, researchers and students, the book shows readers what computational nanoscience can achieve, and how it may be applied in their own work. The twelve chapters cover topics including the concepts behind recent breakthroughs, the development of cutting edge simulation tools, and the variety of new applications.Table of ContentsAlgorithms for Predicting the Physical Properties of Nanocrystals and Large Clusters; Rational Design of Mixed Nanoclusters: Metal Shells Supported and Shaped by Molecular Cores; Self-assembly of Nanoclusters: an Energy Landscape Perspective; Phase Transition under Confinement; Simulating Thermo-Mechanical Phenomena of Nanoscale Systems; Computational Electrodynamics Methods; Large Scale Electronic Transport Calculations; Theoretical Strategies for Functionalization and Encapsulation of Nanotubes; Density Functional Calculations of NMR Chemical Shifts in Carbon Nanotubes; Computational Study of the Formation of Inorganic Nanotubes; Native and Irradiation-induced Defects in Graphene: What Can we Learn from Atomistic Simulations?; The Atomic-, Nano-, and Meso-scale Origins of Graphite's Response to Energetic Particles

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Book SynopsisChemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelliing the structure, properties and reactions of atoms, molecules and materials. Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.Table of ContentsTowards novel boron nanostructural materials; Aromaticity and conceptual density functional theory; Mechanically induced chemistry: first principles simulation; Inorganic nanotubes; Numerical methods in chemistry

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Book SynopsisThis book brings together drug design practitioners, all leaders in their field, who are actively advancing the field of quantitative methods to guide drug discovery, from structure-based design to empirical statistical models - from rule-based approaches to toxicology to the fields of bioinformatics and systems biology. The aim of the book is to show how various facets of the drug discovery process can be addressed in a quantitative fashion (ie: numerical analysis to enable robust predictions to be made). Each chapter includes a brief review of the topic showing the historical development of quantitative approaches, a survey/summary of the current state-of-the-art, a selection of well chosen examples with some worked through and an appreciation of what problems remain to be overcome as well as an indication of how the field may develop. After an overview of quantitative approaches to drug design the book describes the development of concepts of "drug-like properties", of quantitative structure-activity relationships and molecular modelling, and in particular, structure-based design approaches to guide lead optimisation. How to manage and describe chemical structures, underpins all quantitative approaches to drug design and these are described in the following chapters. The next chapter covers the value of a quantitative approach, and also the challenge which is to describe the confidence in any prediction, and methods to assess predictive model quality. The later chapters describe the application of quantitative approaches to describing and optimising potency, selectivity, drug metabolism and pharmacokinetic properties and toxicology, and the design of chemical libraries to feed the screening approaches to lead generation that underpin modern drug discovery. Finally the book describes the impact of bioinformatics, current status of predicting ligand affinity direct from the protein structure, and the application of quantitative approaches to predicting environmental risk. The book provides a summary of the current state-of-the-art in quantitative approaches to drug design, and future opportunities, but it also provides inspiration to drug design practitioners to apply careful design, to make best use of the quantitative methods that are available, while continuing to improve them. Drug discovery still relies heavily on random screening and empirical screening cascades to identify leads and drugs and the process has many failures to deliver only a small handful of drugs. With the rapidly escalating costs of drug discovery and development together with spiralling delivery, quantitative approaches hold the promise of shifting the balance of success, to enable drug discovery to maintain its economic viability.Trade Review"The Editors both with a long and recognised history in academic and industrial research, have managed to compile an impressive and fresh overview combining theoretical and application-oriented chapters.""The wealth of information, its good readability for the most part, and the appropriate selection of research topics make this reference book a recommended read for both graduate students and researchers in the field." * ChemMedChem, 2012, 7, 1295-1298, Dr Hans Matter *Table of ContentsPreface; The Evolution of Quantitative Drug Design; Drug-Like Physicochemical Properties Development of QSAR; The Development of Molecular Modelling Programs: The Use and Limitations of Physical Models; Contribution of Structure-based Drug Design to the Discovery of Marketed Drugs; Representing Chemical Structures in Databases for Drug Design Modeling Chemical Structure-Log P; Characterising Chemical Structure using Physicochemical Descriptors; Assessing Quantitative Model Quality and Performance Application of Modelling Techniques; Expert Systems: The Use of Expert Systems in Drug Design - Toxicity and Metabolism; Ligand-Based Modeling of Toxicity; Design of Chemical Libraries; The Impact of Genomics, Systems Biology, and Bioinformatics on Drug and Target Discovery: Challenge and Opportunity; Scoring Drug-Receptor Interactions; Modelling Chemicals in the Environment.

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Book SynopsisThis book documents the latest research into the theory and application of force-fields, semi-empirical molecular orbital, density functional and ab initio calculations, Quantum Mechanical (QM) based modelling, Atoms in Molecules (AIM) approach, and biomolecular dynamics. It also covers theory and application of 2D cheminformatics, QSAR/QSPR, ADME properties of drugs, drug docking/scoring protocols and approaches, topological methodology, and modelling accurate inhibition constants of enzymes. Finally, the book gives the theory and applications of multiscale modelling of proteins and biomolecular systems. The information need for a book in this area is due to the continuing rapid advance of firstly theoretical approaches, secondly software/hardware and lastly the successful application of the technology and this book fills a gap in the literature. The co-editors have extensive experience of teaching and researching in the field and the book includes contributions from cutting-edge academic and industrial researchers in their respective fields. It is essential reading for medicinal chemists, computational chemists and those in the pharmaceutical industry.Table of ContentsIntroduction; Quantum Mechanical/Molecular Mechanical Approaches in Drug Design; Transition Metal Systems; Modeling Protein-Protein Interactions by Rigid-body Docking; QM Based Modelling; Semi-empirical Methods: Current Status and Future Directions; Quantum Chemical Topology: on Descriptors, Potentials and Fragments; Cheminformatics in Diverse Dimensions; Analysing Molecular Surface Properties; Atomistic Modelling of Drug Delivery Systems; Subject Index

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Book SynopsisChemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules and materials. Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.Table of ContentsPreface; Uncovering molecular secrets of ionic liquids; interaction-induced electric properties; Modeling biological cells; Particle based multiscale simulation methods and applications; Size-dependent electronic structure of semiconductor nanoparticles; On choosing the best density functional approximation; Molecular dynamics simulation of ionic liquids adsorbed onto a solid surface and confined in nanospace

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Book SynopsisThe field of computational catalysis has existed in one form or another for at least 30 years. Its ultimate goal - the design of a novel catalyst entirely from the computer. While this goal has not been reached yet, the 21st Century has already seen key advances in capturing the myriad complex phenomena that are critical to catalyst behaviour under reaction conditions. This book presents a comprehensive review of the methods and approaches being adopted to push forward the boundaries of computational catalysis. Each method is supported with applied examples selected by the author, proving to be a more substantial resource than the existing literature. Both existing a possible future high-impact techniques are presented. An essential reference to anyone working in the field, the book's editors share more than two decade's of experience in computational catalysis and have brought together an impressive array of contributors. The book is written to ensure postgraduates and professionals will benefit from this one-stop resource on the cutting-edge of the field.Table of ContentsCharge transfer or reactive potentials; Ab initio thermodynamics; First-principles based microkinetic modelling; Adaptive kinetic Monte Carlo; Computational catalyst screening; Enantioselective catalysis; Dynamics of Surface Reactions; Advances in DFT functionals for catalysis; Modelling highly correlated systems in heterogeneous catalysis

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Book SynopsisThe focus of this excellent textbook is the topic of molecular reaction dynamics. The chapters are all written by internationally recognised researchers and, from the outset, the contributors are writing with the young scientist in mind. The easy to use, stand-alone, chapters make it of value to students, teachers, and researchers alike. Subjects covered range from the more traditional topics, such as potential energy surfaces, to more advanced and rapidly developing areas, such as femtochemistry and coherent control. The coverage of reaction dynamics is very broad, so many students studying chemical physics will find elements of this text interesting and useful. Tutorials in Molecular Reaction Dynamics includes extensive references to more advanced texts and research papers, and a series of 'Study Boxes' help readers grapple with the more difficult concepts. Each chapter is thoroughly cross-referenced, helping the reader to link concepts from different branches of the subject. Worked problems are included, and each chapter concludes with a selection of problems designed to test understanding of the subjects covered. Supplementary reading material, and worked solutions to the problems, are contained on a secure website.Table of ContentsIntroduction; Potential energy surfaces: the forces of chemistry; Scattering theory: predicting the outcome of chemical events; Processes involving multiple potential energy surfaces; Inelastic scattering: energy transfer in collisions; Reactive scattering: reactions in three dimensions; Reactive scattering: quantum state-resolved chemistry; Photodissociation dynamics: the fragmentation of molecules by light; Stereodynamics: the role of orientation and alignment in chemistry; Surface scattering: molecular collisions at interfaces; Femtochemistry and the control of chemical reactivity; Cold collisions: chemistry at ultra low temperatures; Study boxes

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Book SynopsisComputational Quantum Chemistry presents computational electronic structure theory as practised in terms of ab initio waveform methods and density functional approaches. Getting a full grasp of the field can often prove difficult, since essential topics fall outside of the scope of conventional chemistry education. This professional reference book provides a comprehensive introduction to the field. Postgraduate students and experienced researchers alike will appreciate Joseph McDouall's engaging writing style. The book is divided into five chapters, each providing a major aspect of the field. Electronic structure methods, the computation of molecular properties, methods for analysing the output from computations and the importance of relativistic effects on molecular properties are also discussed. Links to the websites of widely used software packages are provided so that the reader can gain first hand experience of using the techniques described in the book.Trade ReviewIn the past few decades, computational resources have become more powerful every year and in addition methodology development has led to much more effi- cient techniques through parallelization of the calculations and the advent of den- sity functional theory. These reasons make it possible for computational quantum chemists to work on relatively large chem- ical systems with a total number of atoms well over 100 nowadays. As a result of this, interest in applications of computational quantum chemistry has considerably widened and opened up research opportu- nities in novel areas. In particular, applica- tions of “realistic” quantum chemical sys- tems have become possible and as such it is starting to become common practise in fields of, e.g., bioinorganic chemistry and biochemistry, to do experimental studies side-by-side with computational model- ing. This means that computational quan- tum chemistry does not operate in virtual worlds and settings anymore on small atomic systems, but can address major chemical problems. These combined experimental/computational studies gen- erally give a broader perspective of a chemical problem and look into it from different angles and perspectives than stand-alone experimental studies. Thus, the computational studies give important additional information alongside exper- iment and assist in the interpretation of the experimental data. Furthermore, with computational quantum chemistry short- lived catalytic intermediates and their reactivity patterns can be investigated, which coupled to experimental work can explain product distributions and reac- tion rates. In addition, the computationalwork can make predictions that encourage future experimental studies. This symbio- sis of experiment and theory has led to a large field of research, where theoreticians and experimentalists work together. As a result of that it is not uncommon any- more that PhD students and postdoctoral researchers do a combination of experi- ment and computation for a single mul- tidisciplinary project. However, although many experimentally based groups are starting to use computational chemistry methods, almost at a routine basis, nowa- days there are some serious caveats with the methods and techniques and often these computational studies cannot be done through “black-box”-procedures but require expert supervision. Although there is an increased popularity of computational quantum chemistry mainly through the use of computational quantum chemistry meth- ods by experimentalists, this does not mean these methods and techniques are routinely done with little or no prior knowledge of the theories and back- grounds. To highlight the difficulties in doing computational quantum chem- istry research on experimentally relevant chemical systems, McDouall has written a monograph on the chemical procedures and techniques behind the computational chemistry software packages and the many pitfalls the user should be aware of. The book, therefore, tries to address questions for beginners in doing computational chemistry research, including: 1. What does computational quantum chemistry offer? 2. Where do you start? 3. How do you select a theoretical model? 4. What useful output do I generate and how do I relate this to my experiment? The book is subdivided into five chap- ters covering the basics of computational quantum chemistry, electronic structure methods, computation of molecular prop- erties, molecular orbitals, spin densities and relativistic effects. These are the key methods and techniques necessary for computational quantum chemistry in col- laboration with experiment and a descrip- tion of the essential components of the output that can be linked to experiment. Each chapter has a logic set-up that first gives a layman’s explanation of the reasons and the background of the basic theories with clear figures. Of course, a quantum chemistry book cannot be complete with- out equations and there are quite a lot of those in this book. However, these are well explained andMcDouall puts them in a broad context and clearly defines their variables and uses. As such I do not feel that the equations scare off the reader here, but are illustrative of the background. There are plenty of examples in the text that explain the theories in better detail. The book is very well written and is aimed at starters in the field of compu- tational quantum chemistry, such as new Master and PhD students. This book, how- ever, is not like “normal” quantum chem- istry books, where the reader gets drowned in very difficult to understand equations that require a high level of Mathematics knowledge. Instead, the author has cho- sen a selective set of equations and explains in detail what the equation means in chemical terms, what you can do with it and how you can solve the equations. As such, it makes the book highly read- able even for starters in the field that not necessarily have a thorough previous background in computational quantum chemistry. It may even be worthwhile for experimentalists who collaborate with computational quantum chemist to read this book and get understanding of what computational quantum chemistry can offer. What I found particularly useful was the section on converting quantum chem- ical energies into free energies through thermodynamic state functions and thereby gives experimentally measurable variables. The book is illustrated with a large number of drawings and figures that highlight what is explained in the text. In summary, the book on “Computational Quantum Chemistry” by McDouall is highly recommended literature for anyone working in the field, collaborating with computational chemists or interested in moving into the field of computational quantum chemistry. The work is very accessi- ble to the lay-reader and should help and assist with getting started in the field. Received:12August2013;accepted:13August2013; published online:03September2013. Citation:deVisserSP(2013)Gettingstartedincom- putationalquantumchemistry.Front.Chem. 1:14. doi: 10.3389/fchem.2013.00014 This articlewassubmittedtoTheoreticaland ComputationalChemistry,asectionofthejournal FrontiersinChemistry. Copyright©2013deVisser.Thisisanopen-access articledistributedunderthetermsoftheCreative CommonsAttributionLicense(CCBY).Theuse,dis- tributionorreproductioninotherforumsisper- mitted, providedtheoriginalauthor(s)orlicensor arecreditedandthattheoriginalpublicationin this journaliscited,inaccordancewithaccepted academicpractice.Nouse,distributionorrepro- ductionispermittedwhichdoesnotcomplywith theseterms. -- Sam P de. Visser * doi: 10.3389/fchem.2013.00014 *Table of ContentsComputational Quantum Chemistry; Computational Electronic Structure Theory: The Computation of Molecular Properties: Understanding Molecular Wavefunctions, Orbitals and Densities: Relativistic Effects and Electronic Structure Theory: Subject Index;

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Book SynopsisPhotochemistry and molecular photophysics have been highly active fields of research for more than half a century; however, during the last two decades synergistic advances in experimental technology and computational methodology have led to a renewed interest in understanding photochemistry and photophysics at the quantum level - photo-initiated quantum molecular dynamics. One of the grand challenges for the 21st century is to develop such a detailed understanding of energy flow in molecules, following the absorption of a photon, that we can begin to develop the knowledge and tools to control photochemistry. Photo-initiated quantum molecular dynamics is not only core fundamental science, it has potentially wide impact. Perhaps one of the most compelling reasons for developing a more detailed understanding of energy flow in molecules between light, electrons and chemical bonds, is to enable us to contribute to some of the challenges in designing light harvesting systems for clean energy generation thus addressing one of the big problems facing society. There are also important applications in fields such as photocatalysis, the design of efficient light-driven molecular devices for data storage and processing, and photomedicine.Table of ContentsSingle molecules: photochemistry and photophysics in isolated molecular systems; Extended systems: photochemistry and photophysics of chromophores in proteins, solution or clusters; Controlling molecular dynamics: controlling photochemistry using sequences of light pulses, shaped light pulses or bond selection prior to photoexcitation; Applications of molecular dynamics to global challenges: photovoltaic cells, photodynamic therapy, imaging.

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Book SynopsisAlmost 100 years have passed since Trautz and Lewis put forward their collision theory of molecular processes. Today, knowledge of molecular collisions forms a key part of predicting and understanding chemical reactions. This book begins by setting out the classical and quantum theories of atom-atom collisions. Experimentally observable aspects of the scattering processes; their relationship to reaction rate constants and the experimental methods used to determine them are described. The quantum mechanical theory of reactive scattering is presented and related to experimental observables. The role of lasers in the measurement and analysis of reactive molecular collisions is also discussed. Written with postgraduates and newcomers to the field in mind, mathematics is kept to a minimum, and readers are guided to appendices and further reading to gain a deeper understanding of the mathematics involved.Table of ContentsIntroduction; Crossed Atomic Beam Experiments; Quantum Theory of Atom-Atom Elastic Scattering; Inelastic Scattering Theory and Excitation Processes in Atom-Atom Scattering; Crossed Molecular Beam Experiments; Quantum Theory of Reactive Scattering; Time-Independent Quantum Theory of Reactive Scattering; Wavepackets and Time-Dependent Quantum Theory of Reactive Scattering; The Real Wavepacket Method; Methods for Treating Collisions of Larger Molecule.

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Book SynopsisIn a field as diverse as Chemical Modelling it can be difficult to keep up with the literature, or discover the latest applications of computational and theoretical chemistry. Specialist Periodical Reports present comprehensive and critical reviews of the recent literature, providing the reader with informed opinion and latest detailed information in their field. The latest volume of Chemical Modelling presents a diverse range of authors invited by the volume editors to review and report the major developments in the field. Topics include Quantum Chemistry of Large Systems, Theoretical Studies of Special Relativity in Atoms and Molecules, MOFs: From Theory Towards Applications, and Multi-Scale Modelling. For experienced researchers and those just entering the field of chemical modelling, this latest Specialist Periodical Report is an essential resource for any research group active in the field or chemical sciences library.Table of ContentsLow-dimensional transition-metal dichalcogenides; Polarizability of atomic clusters; Multi-scale modelling; Quantum Chemistry of Large Systems; Phase transitions; MOFs: from theory towards applications; Descriptive DFT; Theoretical studies of special relativity in atoms and molecules; Computational studies of solid electrolyte formation; Catalysis

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Book SynopsisThis brilliant text, a completely original manifesto, covers quantum mechanics from a time-dependent perspective in a unified way from beginning to end. Intended for upper-level undergraduate and graduate courses in quantum mechanics, this text will change the way people think about and teach about quantum mechanics in chemistry and physics departments.Table of ContentsI Pictures and Concepts 1. The Time Dependent Schrödinger Equation 2. The Free Particle Wave Packet 3. The Gaussian Wavepacket 4. Classical-Quantum Correspondence 5. The Wigner Representation 6. Correlation Functions and Spectra 7. One Dimensional Barrier Scattering II Formal Theory and Methods of Approximation 8. Linear Algebra and Quantum Mechanics 9. Approximate Solutions 10. Semiclassical Mechanics 11. Numerical Methods III Applications 12. Introduction to Molecular Dynamics 13. Femtosecond Pulse Pair Excitation 14. One- and Two-Photon Electronic Spectroscopy 15. Strong Field Excitation 16. Design of Femtosecond Pulse Sequences to Control Reactions 17. Wavepacket Approach to Photodissociation 18. Wavepacket Approach to Reactive Scattering 19. Projects

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Book SynopsisOrganic materials with extraordinary magnetic properties promise a wide range of light, flexible, and inexpensive alternatives to familiar metal-based magnets. Individual organic molecules with high magnetic moments will be the foundation for design and fabrication of these materials.This book provides a systematic understanding of the structure and properties of organic magnetic molecules. After a summary of the phenomenon of magnetism at the molecular level, it presents a survey of the challenges to theoretical description and evaluation of the magnetic character of open-shell molecules, and an overview of recently developed methods and their successes and shortfalls. Several fields of application, including very strong organic molecular magnets and photo-magnetic switches, are surveyed. Finally, discussions on metal-based materials and simultaneously semiconducting and ferromagnetic extended systems and solids point the way toward future advances.The reader will find a comprehensive discourse on current understanding of magnetic molecules, a thorough survey of computational methods of characterizing known and imagined molecules, simple rules for design of larger magnetic systems, and a guide to opportunities for progress toward organic magnets.Table of ContentsIntroduction to Magnetism; Organic Molecules, Radicals and Spin States; Theoretical Methodologies; Molecular Orbital Description of Magnetic Organic Systems; Qualitative Guides to Preferred Spin States: The Spin Alternation Rule; Quantum Chemical Calculations: Structural Trends; Highly Magnetic Systems; Photo-Magnetic Switches; Theory of Spin Hamiltonians: Magnetic Coupling in Transition Metal Complexes; Computational Studies of Inorganic Clusters and Solid Systems; New Horizons in Molecular Magnetic Materials.

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Book SynopsisThis book is a marked departure from typical introductory geochemistry books available: It provides a simple, straightforward, applied, and down-to-earth no-nonsense introduction to geochemistry. It is for the undergraduate students who are introduced to the subject for the first time, but also for practicing geologists who do not need the heavy-duty theory, but some clear, simple, and useful practical tips and pointers.This book, written from the point of view of a practicing geologist, introduces the fundamental and most relevant principles of geochemistry, explaining them whenever possible in plain terms. Crucially, this textbook covers – in a single volume! – practical and useful topics that other introductory geochemistry books ignore, such as sampling and sample treatment, analytical geochemistry, data treatment and geostatistics, classification and discrimination diagrams, geochemical exploration, and environmental geochemistry. The main strengths of this book are the breadth of useful and practical topics, the straightforward and approachable way in which it is written, the numerous real-world and specific geological examples, and the exercises and review questions (using real-world data and providing on-line answers). It is therefore easily understood by the beginner geochemist or any geologist who desires to use geochemistry in their daily work.Table of Contents1. The elements.- Nucleosynthesis.- Characteristics.- Isotopes.- Behaviour.- Substitutions.- 2. Analytical techniques.- Whole rock.- Microbeam.- Isotopes.- Data treatment and statistics.- 3. Applications.- Chemical composition of the Earth.- Lithogeochemistry and rock classification.- Geodynamic setting.- Alterations and metamorphism.- Mineral exploration.

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Book SynopsisThis book is a brief and accessible popular science text intended for a broad audience and of particular interest also to science students and specialists. Using a minimum of mathematics, a number of qualitative and quantitative examples, and clear illustrations, the author explains the science of thermodynamics in its full historical context, focusing on the concepts of energy and its availability and transformation in thermodynamic processes. His ultimate aim is to gain a deep understanding of the second law—the increase of entropy—and its rather disheartening message of a universe descending inexorably into chaos and disorder. It also examines the connection between the second law and why things go wrong in our daily lives. Readers will enhance their science literacy and feel more at home on the science side of author C. P. Snow's celebrated two-culture, science-humanities divide, and hopefully will feel more at home in the universe knowing that the disorder we deal with in our daily lives is not anyone's fault but Nature's. Table of ContentsChapter 1. Introduction.- Chapter 2. The Nature of Heat.- Chapter 3. The Laws of Thermodynamics- Chapter 4. Statistical Interpretation of the Second Law of Thermodynamics- Chapter 5. Implications of the Second Law of Thermodynamics: Why Things Go Wrong.- Chapter 6. So, What's To Do?

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