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Elsevier

Books in Physical and theoretical chemistry

Our portfolio covers quantum chemistry, molecular dynamics, spectroscopy, and thermodynamics. Featuring state-of-the-art theoretical models and experimental techniques, these resources support researchers and students in understanding molecular behavior and predicting chemical phenomena. Emphasizing computational advances and interdisciplinary insights, the titles address fundamental questions and innovative applications in energy, materials, and nanotechnology.

  • Advances in Quantum Chemistry

    Theory of the Interaction of Swift Ions with Matter, Part 1
    • 1st Edition
    • Volume 45
    • English
    Advances in Quantum Chemistry presents surveys of current developments in this rapidly developing field that falls between the historically established areas of mathematics, physics, chemistry, and biology. With invited reviews written by leading international researchers, each presenting new results, it provides a single vehicle for following progress in this interdisciplinary area. The intention of this and the next volume in this series is to present the latest developments in the field of energy deposition as it is actually viewed by many of the major researchers working in this area. It is hard to incorporate all of the important players and all of the topics related to energy deposition in the limited space available; however the editors have tried to present the state of the art as it is now.

  • Supercritical Fluids as Solvents and Reaction Media

    • 1st Edition
    • Gerd H. Brunner
    • English
    Supercritical fluids behave either like a gas or a liquid, depending on the values of thermodynamic properties. This tuning of properties, and other advantageous properties of supercritical fluids led to innovative technologies. More than 100 plants of production size are now in operation worldwide in the areas of process and production technology, environmental applications, and particle engineering. New processes are under research and development in various fields. This book provides an overview of the research activities in the field of Supercritical Fluids in Germany. It is based on the research program "Supercritical fluids as solvents and reaction media" on the initiative of the "GVC-Fachausschuß Hochdruckverfahrenst... (i.e. the German working party on High Pressure Chemical Engineering of the Society of Chemical Engineers).This research program provided an immensely valuable platform for exchange of knowledge and experience. More than 50 young researchers were involved contributing with their expertise, their new ideas, and the motivation of youth. The results of this innovative research are described in this book.

  • Advances in Mass Spectrometry

    Plenary and Keynote Lectures of the 16th International Mass Sepctrometry Conference
    • 1st Edition
    • English
    This volume contains contributions based on many of the Invited Lectures given at the 16th triennial International Mass Spectrometry Conference (IMSC) in Edinburgh (September 2003) while the accompanying CD contains the Abstracts of all the accepted papers-Oral and Posters. Traditionally the IMSC has a strong emphasis on the fundamentals and new instrumentation of mass spectrometry and on instrumental developments, and this tradition has continued. There was, however, an equally strong emphasis in Edinburgh on key application areas in mass spectrometry like genomics, proteomics, metabonomics; drug metabolism and bioanalysis, discovery pharma, analysis in pharmaceutical development processes; environmental chemistry, food and nutrition, forensics, and engineering materials.The Invited Lecturers are all international experts. Their articles not only summarise the current state of mass spectrometry in their own areas of expertise but also highlight the current hot topics in mass spectrometry. A must-have for all libraries as an up-to-date summary.

  • A New Unifying Biparametric Nomenclature that Spans all of Chemistry

    The science of incorporating daily over 2,000 new names to a base of over 42 million compounds while still maintaining order
    • 1st Edition
    • Seymour B. Elk
    • English
    As a byproduct of historical development, there are different, unrelated systems of nomenclature for "inorganic chemistry", "organic chemistry", "polymer chemistry", "natural products chemistry", etc. With each new discovery in the laboratory, as well as each new theoretical proposal for a chemical, the lines that traditionally have separated these "distinct" subsets of matter continually grow more blurred. This lack of uniformity in characterizing and naming chemicals increases the communication difficulties between differently trained chemists, as well as other scientists, and greatly impedes progress. With the set of known chemicals numbering over 42,000,000 (in Chemical Abstracts' data base) and continually growing (about 2,000 new additions every day), the desirability for a unified system for naming all chemicals simultaneously grows. Moreover, in order to meet the requirements of disparate groups of scientists, and of society in general, the name assigned to a given chemical should, not only uniquely describe that substance, but also should be a part of a readily recognizable order for the entire field. For these purposes, a topology-based "bi-parametric" system of nomenclature is herein proposed.

  • Femtochemistry and Femtobiology

    Ultrafast Events in Molecular Science
    • 1st Edition
    • Monique M. Martin + 1 more
    • English
    This book reflects the heights of knowledge of ultrafast chemical processes attained in these early years of the 21st century : the latest research in femtosecond and picosecond molecular processes in Chemistry and Biology, carried out around the world, is described here in more than 110 articles. The results were presented and discussed at the VIth International Conference on Femtochemistry, in Paris, France, from July 6 to July 10, 2003. The articles published here were reviewed by referees selected from specialists in the Femtochemistry community, guaranteeing a collective responsability for the quality of the research reported in the next 564 pages. Femtochemistry is an ever-growing field, where new research areas are constantly opening up, and one which both stimulates and accompanies the development of ultrafast technologies. The increasing interest in femtobiology and chemistry at the frontier with biology is an obvious indicator of the present impact of life sciences in our society. New materials and reactions at surfaces are also some of the relatively new topics that promise rapid developments. New methodologies and technologies for probing and following in real time molecular dynamical phenomena have appeared within the last ten years or so. These methods, based on multidimensional IR spectroscopies, ultrafast X-ray and electron diffraction techniques, are well represented in this book. Of ever-improving performance, they are now applied to the characterization of structural dynamics of an increasing number of chemical and biological systems.This book reports the state of research in Femtochemistry and Femtobiology presented at Paris, at the Maison de la Chimie, in July 2003, representing the tenth anniversary of the conference.

  • The Role of Chemistry in the Evolution of Molecular Medicine

    • 1st Edition
    • Imre Csizmadia + 2 more
    • English
    This volume entitled 'The Role of Chemistry in the Evolution of Molecular Medicine' contains a collection of papers that form the proceedings of the Symposium held at the University of Szeged (27-29 June 2003). As well as covering developments in the field over the last 60 years, the proceedings of this Symposium has laid the foundations for the future of the field of molecular medicine. Contributors span a wide range of molecular science disciplines including mathematics, physics, computer science, chemistry, biochemistry, biology and medicine, and cover the whole territory in agreement with the legacy of Professor Albert Szent-Györgyi. This volume was particularly inspired by the booklet published in 1960 by Albert Szent-Györgyi under the title 'Introduction to submolecular biology', and the contents of this booklet have been included here in its entirety as an Appendix.

  • The Spectra and Dynamics of Diatomic Molecules

    Revised and Enlarged Edition
    • 1st Edition
    • Helene Lefebvre-Brion + 1 more
    • English
    This book is written for graduate students just beginning research, for theorists curious about what experimentalists actually can and do measure, and for experimentalists bewildered by theory. It is a guide for potential users of spectroscopic data, and uses language and concepts that bridge the frequency-and time-domain spectroscopic communities. Key topics, concepts, and techniques include: the assignment of simple spectra, basic experimental techniques, definition of Born-Oppenheimer and angular momentum basis sets and the associated spectroscopic energy level patterns (Hund's cases), construction of effective Hamiltonian matrices to represent both spectra and dynamics, terms neglected in the Born-Oppenheimer approximation (situations intermediate between Hund's cases, spectroscopic perturbations), nonlinear least squares fitting, calculation and interpretation of coupling terms, semi-classical (WKB) approximation, transition intensities and interference effects, direct photofragmentation (dissociation and ionization) and indirect photofragmentation (predissociation and autoionization) processes, visualization of intramolecular dynamics, quantum beats and wavepackets, treatment of decaying quasi-eigenstates using a complex Heff model, and concluding with some examples of polyatomic molecule dynamics. Students will discover that there is a fascinating world of cause-and-effect localized dynamics concealed beyond the reduction of spectra to archival molecular constants and the exact ab initio computation of molecular properties. Professional spectroscopists, kinetics, ab initio theorists will appreciate the practical, simplified-model, and rigorous theoretical approaches discussed in this book.

  • Computational Materials Science

    • 1st Edition
    • Volume 15
    • English
    Computational tools have been permanently deposited into the toolbox of theoretical chemists. The impact of new computational tools can hardly be overestimated, and their presence in research and applications is overwhelming. Theoretical methods such as quantum mechanics, molecular dynamics, and statistical mechanics have been successfully used to characterize chemical systems and to design new materials, drugs, and chemicals. This volume on Computational Material Sciences covers selected examples of notable applications of computational techniques to material science. The chapters contained in this volume include discussions of the phenomenon of chaos in chemistry, reaction network analysis, and mechanisms of formation of clusters. Details of more practical applications are also included in the form of reviews of computational design of new materials and the prediction of properties and structures of well known molecular assemblies. Current developments of effective computational methods, which will help in understanding, predicting, and optimizing periodic systems, nanostructures, clusters and model surfaces are also covered in this volume.

  • Relativistic Electronic Structure Theory

    Part 2. Applications
    • 1st Edition
    • Volume 14
    • English
    The field of relativistic electronic structure theory is generally not part of theoretical chemistry education, and is therefore not covered in most quantum chemistry textbooks. This is due to the fact that only in the last two decades have we learned about the importance of relativistic effects in the chemistry of heavy and superheavy elements. Developments in computer hardware together with sophisticated computer algorithms make it now possible to perform four-component relativistic calculations for larger molecules. Two-component and scalar all-electron relativistic schemes are also becoming part of standard ab-initio and density functional program packages for molecules and the solid state. The second volume of this two-part book series is therefore devoted to applications in this area of quantum chemistry and physics of atoms, molecules and the solid state. Part 1 was devoted to fundamental aspects of relativistic electronic structure theory whereas Part 2 covers more of the applications side. This volume opens with a section on the Chemistry of the Superheavy Elements and contains chapters dealing with Accurate Relativistic Fock-Space Calculations for Many-Electron Atoms, Accurate Relativistic Calculations Including QED, Parity-Violation Effects in Molecules, Accurate Determination of Electric Field Gradients for Heavy Atoms and Molecules, Two-Component Relativistic Effective Core Potential Calculations for Molecules, Relativistic Ab-Initio Model Potential Calculations for Molecules and Embedded Clusters, Relativistic Pseudopotential Calculations for Electronic Excited States, Relativistic Effects on NMR Chemical Shifts, Relativistic Density Functional Calculations on Small Molecules, Quantum Chemistry with the Douglas-Kroll-Hess Approach to Relativistic Density Functional Theory, and Relativistic Solid State Calculations.

  • Valve-Regulated Lead-Acid Batteries

    • 1st Edition
    • Patrick T. Moseley + 3 more
    • English
    For many decades, the lead-acid battery has been the most widely used energy-storage device for medium- and large-scale applications (approximately 100Wh and above). In recent years, the traditional, flooded design of the battery has begun to be replaced by an alternative design. This version - the valve-regulated lead-acid (VRLA) battery - requires no replenishment of the water content of the electrolyte solution, does not spill liquids, and can be used in any desired orientation. Since the VRLA battery operates in a somewhat different manner from its flooded counterpart, considerable technological development has been necessary to meet the exacting performance requirements of the full range of applications in which rechargeable batteries are used. The valve-regulated design is now well established in the industrial battery sector, and also appears set to be adopted widely for automotive duty. This book provides a comprehensive account of VRLA technology and its uses. In the future, all industrial processes - including the manufacture of batteries - will be required to conform to the conventions of sustainability. Accordingly, the crucial areas of the environmental impact associated with the production and use of VRLA batteries and the recycling of spent units are also treated thoroughly. Valve-Regulated Lead-Acid Batteries gives an essential insight into the science that underlies the development and operation of VRLA batteries and is a comprehensive reference source for those involved in the practical use of the technology in key energy-storage applications.

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