This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field.

Many new developments, related to the interpretation and importance of symmetry relationships, quantum mechanics, general relativity, field theory and mathematics have occurred in the second half of the 20th century without having a visible impact on chemical thinking. By re-examining basic theories, The New Theories for Chemistry aims to introduce a new understanding of old concepts, such as electron spin, The Periodic Table and electronegativity. The book focuses on the new mathematical concepts that enable the exploration of interactions between particles, waves and fields within a chemical context, and is packed with examples to support its arguments. The author adopts a practical approach and topics are arranged sequentially, from the mathematical basis through to general concepts. An essential reference source, this book is suitable for physicists, theoretical and physical chemists, as well as students and researchers working in the field.
* Re-examines basic theories, such as electronegativity and electron spin, and introduces new theory
* Full of practical experiments and examples
* Is an excellent single reference source

Synergetics is the quantitative study of multicomponent systems that exhibit nonlinear dynamics and cooperativity. This book specifically considers basic models of the nonlinear dynamics of molecular systems and discusses relevant applications in biological physics and the polymer sciences.
Emphasis is placed on specific solutions to the dynamical equations that correspond to the coherent formation of spatial-temporal structures, such as solitons, kinks and breathers, in particular. The emergence of these patterns in molecular structures provides a variety of information on their structural properties and plays a significant part in energy transfer processes, topological defects, dislocations, and related structure transitions.
Real media, in which solitons take the form of solitary waves, are also considered. In this context, the formation of nonlinear waves in a continuous medium described by nonlinear equations is associated with spontaneous breaking of the local symmetry of the homogeneous system, which produces a range of interesting phenomena.
A particular feature of this text is its combination of analytic and computational strategies to tackle difficult nonlinear problems at the molecular level of matter.

The central subject of this thesis is the theoretical description of ultrafast dynamical processes in molecular systems of chemical interest and their control by laser pulses. This work encompasses different cutting-edge methods in quantum chemistry, quantum dynamics and for the rigorous description of the interaction of light and matter at the molecular level. It provides a general quantum mechanical framework for the description of chemical processes guided by laser pulses, in particular near conical intersections, i.e. geometries where the nuclear and electronic motions couple and the molecule undergoes non-adiabatic (or non-Born-Oppenheimer) dynamics. In close collaboration with experimentalists, the author succeeds in making a decisive step to link and to apply quantum physics to chemistry by transferring state of the art techniques and concepts developed in physics to chemistry, such as "light dressed atoms and molecules" and "adiabatic Floquet theory". He applies these techniques in three prototypic model systems (aniline, pyrazine and NHD2) using high-level electronic structure calculations. Readers will enjoy the comprehensive and accessible introduction to the topic and methodology, as well as the clear structure of the thesis.

This book covers the role of water in global atmospheric phenomena, focussing on the physical processes involving water molecules and water microparticles. It presents the reader with a detailed look at some of the most important types of global atmospheric phenomena involving water, such as water circulation, atmospheric electricity and the greenhouse effect. Beginning with the cycle of water evaporation and condensation, and the important roles played by the nucleation and growth processes of water microdroplets, the book discusses atmospheric electricity as a secondary phenomenon of water circulation in the atmosphere, comprising a chain of processes involving water molecules and water microdroplets. Finally, the book discusses aspects of the molecular spectroscopy of greenhouse atmospheric components, showing how water molecules and water microdroplets give the main contribution to atmospheric emission in the infrared spectrum range. Featuring numerous didactic schematics and appendices detailing all necessary unit conversion factors, this book is useful to both active researchers and doctoral students working in the fields of atmospheric physics, climate science and molecular spectroscopy.

This book reflects on the significant and highly original scientific contributions of Hans Primas. A professor of chemistry at ETH Zurich from 1962 to 1995, Primas continued his research activities until his death in 2014. Over these 50 years and more, he worked on the foundations of nuclear magnetic resonance spectroscopy, contributed to a number of significant issues in theoretical chemistry, helped to clarify central topics in quantum theory and the philosophy of physics, suggested innovative ways of addressing interlevel relations in the philosophy of science, and introduced cutting-edge approaches in the flourishing young field of scientific studies of consciousness. His work in these areas of research and its continuing impact is described by noted experts, colleagues, and collaborators of Primas. All authors contextualize their contributions to facilitate the mutual dialog between these fields.

This unique monograph covers recent theoretical and experimental results on the complex character of f electrons in materials containing lanthanides (rare earths) or actinides, such as alpha-cerium and delta-plutonium. It answers the urgent need for a general presentation of the body of experimental and theoretical results presently available in this challenging domain. Some of the fast developing applications of lanthanide and actinide materials are mentioned. Materials containing atoms with an open f shell have electronic and crystalline properties that are controlled by the localized or delocalized character of the f electrons. This book gives a theoretical discussion of the various spectroscopic methods that shed light on the character of the f electrons and on the connection between their localization and the properties of these materials. Part 1 covers the characteristics of the f electrons in atoms and solids and includes a discussion of the properties of lanthanides and actinides in connection with the f electrons. Part 2 describes the various spectroscopic methods that are used to establish the electronic distributions and energies of the states. Examples involve the determination of f electron distributions by high energy spectroscopy methods with separate treatment of the valence and core electrons. Part 3 concentrates on the theoretical treatment of electronic transitions involving f electrons and simulations of the lanthanide spectra, including comparison with the available experimental data. Part 4 discusses the localized or delocalized character of the f electrons in actinides and their compounds, including comparison (analogies & differences) between the 4f and 5f electron materials. This monograph should be of great value for researchers, academics and engineers working in the fields of high energy spectroscopy, electronic and nuclear science and technology, as well as materials involving rare earths and radio-elements.

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.

Discovery of Frustrated Lewis Pairs: Intermolecular FLPs for Activation of Small Molecules, by Douglas W. Stephan Intramolecular Frustrated Lewis Pairs: Formation and Chemical Features, by Gerald Kehr, Sina Schwendemann, Gerhard Erker Frustrated Lewis Pair Mediated Hydrogenations, by Douglas W. Stephan, Gerhard Erker Amine-Borane Mediated Metal-Free Hydrogen Activation and Catalytic Hydrogenation, by Victor Sumerin, Konstantin Chernichenko, Felix Schulz, Markku Leskela, Bernhard Rieger, Timo Repo Hydrogen Activation by Frustrated Lewis Pairs: Insights from Computational Studies, by Tibor Andras Rokob, Imre Papai Quantum Chemistry of FLPs and Their Activation of Small Molecules: Methodological Aspects, by Birgitta Schirmer, Stefan Grimme Computational Design of Metal-Free Molecules for Activation of Small Molecules, Hydrogenation, and Hydroamination, by Zhi-Xiang Wang, Lili Zhao, Gang Lu, Haixia Li, Fang Huang Computational Studies of Lewis Acidity and Basicity in Frustrated Lewis Pairs, by Thomas M. Gilbert Solid-State NMR as a Spectroscopic Tool for Characterizing Phosphane - Borane Frustrated Lewis Pairs, by Thomas Wiegand, Hellmut Eckert, Stefan Grimme

This book presents two main sets of paper-based analytical systems. The first set is a platform for the analysis of glucose, cholesterol and uric acid in biological samples, and the second set is a cutting-edge electronic tongue system for the analysis of beverages (mineral water, beer, wine). This thesis also provides an extensive review of 33 methods of enzyme immobilization on paper which have been evaluated to enhance the storage stability of the proposed system for biomarker detection. From a practical perspective, this thesis covers a diverse set of topics related to paper-based sensing, including colorimetric and electrochemical detection methods, different sets of architecture (spot-tests, lateral and tangential flow assays), methods of fabrication (wax printing, cutting, impregnation with polymers), measurements in stationary and flow conditions as well computer modeling of proposed systems and sophisticated data analysis using chemometric techniques. This book is useful for PhD students working in this or a related field who require detailed information about methodology and background to this research.

In this thesis, Andrew Logsdail demonstrates that computational chemistry is a powerful tool in contemporary nanoscience, complementing experimental observations and helping guide future experiments. The aim of this particular PhD is to further our understanding of structural and compositional preferences in gold nanoparticles, as well as the compositional and chemical ordering preferences in bimetallic nanoalloys formed with other noble metals, such as palladium and platinum. Highlights include: calculations of the structural preferences and optical-response of gold nanoparticles and gold-containing nanoalloys; the design and implementation of novel numerical algorithms for the structural characterisation of gold nanoparticles from electron microscopy images; and electronic structure calculations investigating the interaction of gold nanoparticles with graphene and graphite substrates.The results presented here have significant implications for future research on the chemical and physical properties of gold-based nanoparticles and are of interest to many researchers working on experimental and theoretical aspects of nanoscience.

This multi-author contributed volume contains chapters featuring the development of the DV-X method and its application to a variety of problems in Materials Science and Spectroscopy written by leaders of the respective fields. The volume contains a Foreword written by the Chairs of Japanese and Korea DV-X alpha Societies. This book is aimed at individuals working in Quantum Chemistry.

This comprehensive presentation of the integral equation method as applied to electro-analytical experiments is suitable for electrochemists, mathematicians and industrial chemists. The discussion focuses on how integral equations can be derived for various kinds of electroanalytical models. The book begins with models independent of spatial coordinates, goes on to address models in one dimensional space geometry and ends with models dependent on two spatial coordinates. Bieniasz considers both semi-infinite and finite spatial domains as well as ways to deal with diffusion, convection, homogeneous reactions, adsorbed reactants and ohmic drops. Bieniasz also discusses mathematical characteristics of the integral equations in the wider context of integral equations known in mathematics. Part of the book is devoted to the solution methodology for the integral equations. As analytical solutions are rarely possible, attention is paid mostly to numerical methods and relevant software. This book includes examples taken from the literature and a thorough literature overview with emphasis on crucial aspects of the integral equation methodology.

This second edition was updated to include some of the recent developments, such as "increased-valence" structures for 3-electron-3-centre bonding, benzene, electron conduction and reaction mechanisms, spiral chain O4 polymers and recoupled-pair bonding. The author provides qualitative molecular orbital and valence-bond descriptions of the electronic structures for primarily electron-rich molecules, with strong emphasis given to the valence-bond approach that uses "increased-valence" structures. He describes how "long-bond" Lewis structures as well as standard Lewis structures are incorporated into "increased-valence" structures for electron-rich molecules. "Increased-valence" structures involve more electrons in bonding than do their component Lewis structures, and are used to provide interpretations for molecular electronic structure, bond properties and reactivities. Attention is also given to Pauling "3-electron bonds", which are usually diatomic components of "increased-valence" structures for electron-rich molecules.

Find out how theoretical calculations are used to determine, elucidate and propose mechanisms for Pd-catalyzed C-C cross-coupling reactions in Max Garcia Melchor's outstanding thesis. Garcia Melchor investigates one of the most significant and useful types of reactions in modern organic synthesis; the Pd-cross coupling reaction. Due to its versatility, broad scope and selectivity under mild conditions, this type of reaction can now be applied in fields as diverse as the agrochemical and pharmaceutical industry. Garcia Melchor studies the reaction intermediates and transition states involved in the Negishi, the copper-free Sonogashira and the asymmetric version of Suzuki-Miyaura coupling. He also characterizes and provides a detailed picture of the associated reaction mechanisms. The author has won numerous prizes for this work which has led to over eight publications in internationally renowned journals.

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

The present volume is a collection of review articles highlighting the fundamental advances made in this area by the internationally acclaimed research groups , most of them being pioneers themselves and coming together for the first time.

This book addresses a wide range of topics relating to the properties and behavior of condensed matter under extreme conditions such as intense magnetic and electric fields, high pressures, heat and cold, and mechanical stresses. It is divided into four sections devoted to condensed matter theory, molecular chemistry, theoretical physics, and the philosophy and history of science. The main themes include electronic correlations in material systems under extreme pressure and temperature conditions, surface physics, the transport properties of low-dimensional electronic systems, applications of the density functional theory in molecular systems, and graphene. The book is the outcome of a workshop held at the University of Catania, Italy, in honor of Professor Renato Pucci on the occasion of his 70th birthday. It includes selected invited contributions from collaborators and co-authors of Professor Pucci during his long and successful career, as well as from other distinguished guest authors.

This thesis presents significant advances in the imaging and theory of the ultrafast dynamics of surface plasmon polariton fields. The author details construction of a sub-10 femtosecond and sub-10 nanometer spatiotemporal resolution ultrafast photoemission microscope which is subsequently used for the discovery of topological meron and skyrmion-like plasmonic quasiparticles. In particular, this enabled the creation of movies of the surface plasmon polariton fields evolving on sub-optical wavelength scales at around 0.1 femtosecond per image frame undergoing vortex phase evolution. The key insight that the transverse spin of surface plasmon polaritons undergoes a texturing into meron or skyrmion-like topological quasiparticles (defined by the geometric charge of the preparation) follows. In addition, this thesis develops an analytical theory of these new topological quasiparticles, opening new avenues of research, while the ultrafast microscopy techniques established within will also be broadly applicable to studies of nanoscale optical excitations in electronic materials.

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.

Chemoinformatics is equipped to impact our life in a big way mainly in the fields of chemical, medical and material sciences. This book is a product of several years of experience and passion for the subject written in a simple lucid style to attract the interest of the student community who wish to master chemoinformatics as a career. The topics chosen cover the entire spectrum of chemoinformatics activities (methods, data and tools). The algorithms, open source databases, tutorials supporting theory using standard datasets, guidelines, questions and do it yourself exercises will make it valuable to the academic research community. At the same time every chapter devotes a section on development of new software tools relevant for the growing pharmaceutical, fine chemicals and life sciences industry. The book is intended to assist beginners to hone their skills and also constitute an interesting reading for the experts.

This book is a collection of problems that are intended to aid students in graduate and undergraduate courses in Classical and Quantum Physics. It is also intended to be a study aid for students that are preparing for the PhD qualifying exam. Many of the included problems are of a type that could be on a qualifying exam. Others are meant to elucidate important concepts. Unlike other compilations of problems, the detailed solutions are often accompanied by discussions that reach beyond the specific problem.The solution of the problem is only the beginning of the learning process--it is by manipulation of the solution and changing of the parameters that a great deal of insight can be gleaned. The authors refer to this technique as "massaging the problem," and it is an approach that the authors feel increases the pedagogical value of any problem.

This book provides a broad description of the development and (computational) application of many-electron approaches from a multidisciplinary perspective. In the context of studying many-electron systems Computer Science, Chemistry, Mathematics and Physics are all intimately interconnected. However, beyond a handful of communities working at the interface between these disciplines, there is still a marked separation of subjects. This book seeks to offer a common platform for possible exchanges between the various fields and to introduce the reader to perspectives for potential further developments across the disciplines. The rapid advances of modern technology will inevitably require substantial improvements in the approaches currently used, which will in turn make exchanges between disciplines indispensable. In essence this book is one of the very first attempts at an interdisciplinary approach to the many-electron problem.