During the last twenty years, the multiplicity of potential carbon structures has consistently posed a formidable challenge to theoretical and computational physicists. Several different methods are currently being used to study the structure and the properties of such systems. These methods include simulations based on empirical potentials, tight-binding calculations and density functional theory (DFT). A combination of these methods is needed to make significant progress in the carbon field.

This volume provides the reader with a survey of state-of-the-art theoretical and computational contributions featuring novel carbon systems (excluding nanotubes). The chapters are authored by leading researchers who are all actively involved with different aspects of carbon structure and property elucidation. Consequently, a variety of methods are presented to the reader. The editors have successfully compiled an informative book that:

Showcases the latest results in carbon materials
Demonstrates how different theoretical methods are combined
Explains how new carbon structures are predicted

"Computer-Based Modeling of Novel Carbon Systems and Their Properties" is aimed at advanced undergraduates, graduates, and researchers with an interest in computational nanomaterials."

This book presents peer-reviewed articles and recent advances on the potential applications of Science and Mathematics for future technologies, from the 7th International Conference on the Applications of Science and Mathematics (SCIEMATHIC 2021), held in Malaysia. It provides an insight about the leading trends in sustainable Science and Technology. The world is looking for sustainable solutions to problems more than ever. The synergistic approach of mathematicians, scientists and engineers has undeniable importance for future technologies. With this viewpoint, SCIEMATHIC 2021 has the theme "Quest for Sustainable Science and Mathematics for Future Technologies". The conference brings together physicists, mathematicians, statisticians and data scientists, providing a platform to find sustainable solutions to major problems around us. The works presented here are suitable for professionals and researchers globally in making the world a better and sustainable place.

An authoritative, up-to-date volume covering all of the major spin-bearing intermediates of radical chemistry ... This essential sourcebook provides unified coverage of the main types of spin-bearing intermediates-free radicals, anion radicals, cation radicals, ion radical pairs, diradicals, and triplets. Integrating simple molecular orbital theory and electron spin resonance concepts throughout, the book develops basic material with minimal emphasis on mathematics. This straightforward presentation of up-to-date information enables readers to apply radical chemistry and electron transfer chemistry effectively to their own research. In addition to helpful references, an extensive bibliography, and nearly 300 illustrations, this book:
* Emphasizes electron transfer reactions, radical and ion radical clocks, and biological processes that involve spin-bearing intermediates
* Provides a clear view of close interrelationships between spin-bearing intermediates
* Integrates MO theory and ESR spectroscopy into chapters on each class of reactive intermediate
* Offers examples of many common organic reactions that have been found to proceed through the intermediates
* Features challenging chapter-end problem sets
Suitable for students and professionals in chemistry, biology, polymer science, and environmental science, this book is an indispensable guide to the rapid growth area of radical chemistry.

The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).

Features of this book:

- Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD

- Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers

- Provides chemical reactions, interfaces, catalysis, surface phenomena and solids

Although the book is not formally divided into methods and applications, the chapters are arranged starting with those that discuss new algorithms, methods and techniques, followed by several important applications.

Jonelle Harvey's book outlines two related experimental techniques, threshold photoelectron spectroscopy and threshold photoelectron photoion coincidence techniques, which are utilised to investigate small halogenated molecules. All the experiments were conducted at the vacuum ultraviolet beamline of the Swiss Light Source, a synchrotron photon source, which has the advantage over popular laser photon-sources of extreme ease of tunability. Three studies are presented which combine experimental and computational ab initio approaches: studying the fast dissociations of halogenated methanes in order to construct a self-consistent thermochemical network; investigating the fragmentations of fluoroethenes from timebombs, which break apart very slowly but explosively, to fast dissociators; and uncovering how vital conical interactions underpin both the results of photoelectron spectra and dissociation patterns. The details included in this thesis are useful for researchers working in the same field and those readers wishing to obtain a solid introduction into the types of systems encountered in threshold photoelectron photoion coincidence spectroscopy.

"It was sheer chance that I encountered David Bohm's writing in 1958 ... I knew nothing about him. What struck me about his work and prompted my initial letter was his underlying effort to seek for some larger sense of reality, which seemed a very humanized search." - Charles Biederman, from the foreword of the book
This book marks the beginning of a four thousand page correspondence between Charles Biederman, founder of Constructivism in the 1930s, and David Bohm the prestigious physicist known for his interpretation of quantum theory. Available for the first time, we are given a rare opportunity to read through and engage in a remarkable transatlantic, intellectual discussion on art and science, creativity and theory.

A comprehensive, in-depth presentation of theoretical underpinnings and mathematical techniques
This is the first book of its kind to combine all the theories of molecular reaction dynamics and chemical kinetics in a single source. It provides a sophisticated treatment of the material that functions both as a professional reference and a high-level text for PhD and postdoctoral researchers.
Advanced Molecular Dynamics and Chemical Kinetics offers exceptional, in-depth coverage and includes a complete discussion of the theoretical as well as mathematical presentation of techniques. It features relevant exercises as well as comprehensive coverage of:
* Second Quantization
* Semiclassical Theory
* Quantum Theory of Reaction Rates
* Feynman Path Integrals
* Wavepacket Propagation and Grid Methods
* Photodissociation
* Molecular Properties of Solvated Molecules
* Quantum Model for Electron Transfer
* Electron Transfer Coupling Elements
* Proton Transfer Reactions in Solution
This is the ideal reference for seasoned professionals in molecular reaction dynamics as well as for younger researchers who may want to enter the field or simply wish to learn more about it.
Also available: Introduction to Molecular Dynamics and Chemical Kinetics
Gert D. Billing and Kurt V. Mikkelsen

The present status of Density Functional Theory (DFT), which has evolved as the main technique for the study of matter at the atomistic level, is described in this volume. Knowing the behavior of atoms and molecules provides a sure avenue for the design of new materials with specific features and properties in many areas of science and technology. A technique based on purely first principles allowing large savings in time and money greatly benefits the specialist or designer of new materials.

The range of areas where DFT is applied has expanded and continues to do so. Any area where a molecular system is the center of attention can be studied using DFT.The scope of the 22 chapters in this book amply testifies to this.

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.

Topological Modelling of Nanostructures and Extended Systems completes and expands upon the previously published title within this series: The Mathematics and Topology of Fullerenes (Vol. 4, 2011) by gathering the latest research and advances in materials science at nanoscale. It introduces a new speculative area and novel concepts like topochemical reactions and colored reactive topological indices and provides a better understanding of the physical-chemical behaviors of extended systems. Moreover, a charming new family of space-filling fullerenic crystals is here analyzed for the first time. Particular attention is given to the fundamental influences exercised by long-range connectivity topological mechanisms on the chemical and physical properties of carbon nanostructures. Systems consisting in graphenic layers with structural and topological defects are investigated in their electronic and magnetic behaviors also in presence of metallic particles. More specifically, the book focuses on: - Electronic Properties of low dimensional nanostructures including negatively-curved carbon surfaces; Pariser-Parr-Pople model hamiltonian approach to graphene studies; - Topochemistry and Toporeactcivity of extended sp2-nanocarbons: PAH, fullerenes, nanoribbons, Moebius-like nanoribbons, nanotubes and grapheme; - Novel class of crystal networks arising from spanning fullerenes; - Nanostructures and eigenvectors of matrices and an extended treatise of topological invariants; - Enumeration hetero-fullerenes by Polya theory. Topological Modelling of Nanostructures and Extended Systems represents a valuable resource to advances graduates and researchers working in mathematics, chemistry, physics and material science.

The Latest Developments on the Role of Dynamics in Protein Functions Computational Approaches to Protein Dynamics: From Quantum to Coarse-Grained Methods presents modern biomolecular computational techniques that address protein flexibility/dynamics at all levels of theory. An international contingent of leading researchers in chemistry, physics, and biology show how these advanced methods provide insights into dynamic aspects of biochemical processes. A particular focus is on intrinsically disordered proteins (IDPs), which lack a well-defined three-dimensional structure and function as dynamic ensembles. The book covers a wide spectrum of dynamics, from electronic structure-based to coarse-grained techniques via multiscaling at different levels. After an introduction to dynamics and historical overview of basic methodologies, the book addresses the following issues: Is there a quantitative relationship between enzymatic catalysis and protein dynamics? Which are the functionally relevant motions of proteins? How can structural properties and partner recognition mechanisms of IDPs be simulated? How can we speed up molecular dynamics? How can we describe conformational ensembles by the synergistic effort of computations and experiments? While dynamics is now considered essential for interpreting protein action, it is not yet an integral component in establishing structure-function relationships of proteins. Helping to reshape this classical view in biochemistry, this groundbreaking book explores advances in computational methodology and contributes to the new, ensemble way of studying proteins.

This book describes fundamental theory and recent advances of sum frequency generation (SFG) spectroscopy. SFG spectroscopy is widely used as a powerful tool of surface characterization, although theoretical interpretation of the obtained spectra has been a major bottleneck for most users. Recent advances in SFG theory have brought about a breakthrough in the analysis methods beyond conventional empirical ones, and molecular dynamics (MD) simulation of SFG spectroscopy allows for simultaneous understanding of observed spectra and interface structure in unprecedented detail. This book explains these recently understood theoretical aspects of SFG spectroscopy by the major developer of the theory. The theoretical topics are treated at basic levels for undergraduate students and are described in relation to computational chemistry, such as molecular modeling and MD simulation, toward close collaboration of SFG spectroscopy and computational chemistry in the near future.

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

This reference details the theory and application of cation complexation, including the design and synthesis of various cyclic systems, these materials' use as transport systems, in complexation and selectivity studies by macrocyclic systems, and methodologies for understanding these phenomena. In a

"Relativistic Methods for Chemists," written by a highly qualified team of authors, is targeted at both experimentalists and theoreticians interested in the area of relativistic effects in atomic and molecular systems and processes and in their consequences for the interpretation of the heavy element's chemistry.

The theoretical part of the book focuses on the relativistic methods for molecular calculations discussing relativistic two-component theory, density functional theory, pseudopotentials and correlations. The experimentally oriented chapters describe the use of relativistic methods in different applications focusing on the design of new materials based on heavy element compounds, the role of the spin-orbit coupling in photochemistry and photobiology, and chirality and its relations to relativistic description of matter and radiation.

This book is written at an intermediate level in order to appeal to a broader audience than just experts working in the field of relativistic theory.

This book is an introduction to the techniques of many-body quantum theory with a large number of applications to condensed matter physics. The basic idea of the book is to provide a self-contained formulation of the theoretical framework without losing mathematical rigor, while at the same time providing physical motivation and examples. The examples are taken from applications in electron systems and transport theory.
On the formal side, the book covers an introduction to second quantization, many-body Green's function, finite temperature Feynman diagrams and bosonization. The applications include traditional transport theory in bulk as well as mesoscopic systems, where both the Landau-Buttiker formalism and recent developments in correlated transport phenomena in mesoscopic systems and nano-structures are covered. Other topics include interacting electron gases, plasmons, electron-phonon interactions, superconductivity and a final chapter on one-dimensional systems where a detailed treatment of Luttinger liquid theory and bosonization techniques is given. Having grown out of a set of lecture notes, and containing many pedagogical exercises, this book is designed as a textbook for an advanced undergraduate or graduate course, and is also well suited for self-study.

This new 5-volume set presents in a balanced yet progressive manner the fundamental and advanced concepts, principles, and models of quanta, atoms, molecules, solids, and crystal and chemical-biological interaction in cells. It also addresses the first and novel combinations and applications in modeling complex natural or designed phenomena. These new volumes by Dr. Putz embrace the best knowledge at the dawn of the twenty-first century of chemical bonding approaches while further advancing the chemical bonding approaches through the author's own progressive vision, which highlights the concept of bosonic-bondon in artificial chemistry. The author approaches the systematics of atoms-in-molecule progressive modeling, in relation to chemical reactivity indices that are rooted in the electronegativity and chemical hardness prime chemical descriptors, with a refreshing and fruitful perspective. He considers the influence of chemical bonding and extends that to chemical-biological interaction in cells and organisms toward recording the biological activity. He covers the relevant connections with chemistry and atomic/molecular structures for the constituent particles/nodes in crystals and solids, including the hot topic of the propagation of defects on graphenes. The work is rigorously, thoughtfully, and analytically presented, with a flexible, instructive, and creative physical-chemical style of presentation and should be well understood by both physical and chemical communities in the nanosciences fields. These volumes will help to stimulate the creative power of the reader interested not just in knowing and understanding nature through the eyes of quantum theory but also in using the necessary know-how to predict and drive the quantum information, coined the nano-scale systems. The multi-volume book uniquely features: A multi-level unitary approach (atoms, molecules, solids, and chemical-biological interaction in an interrelated conceptual and applicative presentation) Fresh quantum views and models of atomic stability and molecular reactivity A new theory of chemical bonding by bosonic-bondons The first path integral applications in quantum chemistry The first bondonic analysis for the graphenic topological defects The volume largely achieves the Organization for Economic and Co-operation Development's (OECD) Quantitative Structure Activity Relationship (QSAR) fifth commandment ensuring mechanistically describing the chemical-biological interaction by prime structural causes-in short, explaining biological activity by chemical reactivity.

This volume provides the reader with the most up-to-date and relevant knowledge on the reactivity of metals located in zeolite materials, either in framework or extra-framework positions, and the way it is connected with the nature of the chemical environment provided by the host. Since the first report of the isomorphous substitution of titanium in the framework of zeolites giving rise to materials with unusual catalytic properties, the incorporation of many other metals have been investigated with the aim for developing catalysts with improved performance in different reactions. The continuous expansion of the field, both in the variety of metals and zeolite structures, has been accompanied by an increasing focus on the relationship between the reactivity of metal centers and their unique chemical environment. The concepts covered in this volume are of interest to people working in the field of inorganic and physical chemistry, catalysis and chemical engineering, but also for those more interested in theoretical approaches to chemical reactivity. In particular the volume is useful to postgraduate students conducting research in the design, synthesis and catalytic performance of metal-containing zeolites in both academic and application contexts.

Stochastic Energetics by now commonly designates the emerging field that bridges the gap between stochastic dynamical processes and thermodynamics.

Triggered by the vast improvements in spatio-temporal resolution in nanotechnology, stochastic energetics develops a framework for quantifying individual realizations of a stochastic process on the mesoscopic scale of thermal fluctuations.

This is needed to answer such novel questions as:

Can one cool a drop of water by agitating an immersed nano-particle?

How does heat flow if a Brownian particle pulls a polymer chain?

Can one measure the free-energy of a system through a single realization of the associated stochastic process?

This book will take the reader gradually from the basics to the applications: Part I provides the necessary background from stochastic dynamics (Langevin, master equation), Part II introduces how stochastic energetics describes such basic notions as heat and work on the mesoscopic scale, Part III details several applications, such as control and detection processes, as well as free-energy transducers.

It aims in particular at researchers and graduate students working in the fields of nanoscience and technology.

This book highlights the recent advances and state of the art in the use of functionalized nanostructured environments on catalysis. Nanoconfinements considered include well-defined molecular cages, imprinted self-assembled supramolecules, polymers made by living or controlled polymerization, metallorganic frameworks, carbon nanotubes, mesoporous inorganic solids, and hybrids thereof. Advantages of nanoconfinement of catalysts discussed include higher activities, improved selectivities, catalyst stabilization, cooperativity effects, simplified protocols for cascade syntheses, better catalyst recovery, and recyclability. The multiple applications that these materials offer are revolutionizing industrial sectors such as energy, electronics, sensors, biomedicine, and separation technology.

This book provides an introduction to the classical, quantum and symmetry aspects of multipole theory, demonstrating the successes of the theory and also its unphysical aspects. It presents a transformation theory, which removes these unphysical properties. The book will be of interest to physics students wishing to advance their knowledge of multipole theory, and also a useful reference work for molecular and optical physicists, theoretical chemists working on multipole effects, solid state physicists studying the effects of electromagnetic fields on condensed matter, engineers and applied mathematicians with interests in anisotrpoic materials. An interesting recent development has been the increasing use of computer calculations in applications of multipole theory. The book should assist computational physicists and chemists wishing to work in this area to acquire the necessary background in multipole theory.

The first book to aid in the understanding of multiconfigurational quantum chemistry, Multiconfigurational Quantum Chemistry demystifies a subject that has historically been considered difficult to learn. Accessible to any reader with a background in quantum mechanics and quantum chemistry, the book contains illustrative examples showing how these methods can be used in various areas of chemistry, such as chemical reactions in ground and excited states, transition metal and other heavy element systems. The authors detail the drawbacks and limitations of DFT and coupled-cluster based methods and offer alternative, wavefunction-based methods more suitable for smaller molecules.

In this thesis, the author outlines the discovery of an effect common to representative examples of all Li salt-free Wittig Reactions. The implications of such a universally applicable effect are that all such Wittig reactions occur through the same mechanism. Although the Wittig reaction was first discovered in 1953, its reaction mechanism has never been definitively settled with many different variants proposed and disproved. The work in this thesis shows conclusively that for [2+2] cycloadditions all Wittig reactions occur by the same irreversible mechanism. In addition, the author also describes a new chromatography-free method for the removal of phosphine oxide from the alkene crude product of the Wittig reaction. The work in this thesis has led to several publications in high-profile journals.

Surface tension provides a thermodynamic avenue for analyzing systems in equilibrium and formulating phenomenological explanations for the behavior of constituent molecules in the surface region. While there are extensive experimental observations and established ideas regarding desorption of ions from the surfaces of aqueous salt solutions, a more successful discussion of the theory has recently emerged, which allows the quantitative calculation of the distribution of ions in the surface region. Surface Tension and Related Thermodynamic Quantities of Aqueous Electrolyte Solutions provides a detailed and systematic analysis of the properties of ions at the air/water interface. Unifying older and newer theories and measurements, this book emphasizes the contributions of simple ions to surface tension behavior, and the practical consequences. It begins with a general discussion on Gibbs surface thermodynamics, offering a guide to his theoretical insight and formulation of the boundary between fluids. The text then discusses the thermodynamic formulae that are useful for practical experimental work in the analysis of fluid/fluid interfaces. Chapters cover surface tension of pure water at air/water and air/oil interfaces, surface tension of solutions and the thermodynamic quantities associated with the adsorption and desorption of solutes, and surface tension of simple salt solutions. They also address adsorption of ions at the air/water interface, surface tension of solutions and the effect of temperature, adsorption from mixed electrolyte solutions, and thermodynamic properties of zwitterionic amino acids in the surface region. Focusing on the thermodynamic properties of ions at air/fluid interfaces, this book gives scientists a quantitative, rigorous, and objectively experimental methodology they can employ in their research.

"Modern Charge-Density Analysis" focuses on state-of-the-art methods and applications of electron-density analysis. It is a field traditionally associated with understanding chemical bonding and the electrostatic properties of matter. Recently, it has also been related to predictions of properties and responses of materials (having an organic, inorganic or hybrid nature as in modern materials and bio-science, and used for functional devices or biomaterials).

"Modern Charge-Density Analysis" is inherently multidisciplinary and written for chemists, physicists, crystallographers, material scientists, and biochemists alike. It serves as a useful tool for scientists already working in the field by providing them with a unified view of the multifaceted charge-density world. Additionally, this volume facilitates the understanding of scientists and PhD students planning to enter the field by acquainting them with the most significant and promising developments in this arena.