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"Solved and Unsolved Problems of Structural Chemistry" introduces new methods and approaches for solving problems related to molecular structure. It includes numerous subjects such as aromaticity-one of the central themes of chemistry-and topics from bioinformatics such as graphical and numerical characterization of DNA, proteins, and proteomes. It also outlines the construction of novel tools using techniques from discrete mathematics, particularly graph theory, which allowed problems to be solved that many had considered unsolvable.The book discusses a number of important problems in chemistry that have not been fully understood or fully appreciated, such as the notion of aromaticity and conjugated circuits, the generalized Hückel 4n + 2 Rule, and the nature of quantitative structure-property-activity relationships (QSARs), which have resulted in only partially solved problems and approximated solutions that are inadequate. It also describes advantages of mathematical descriptors in QSAR, including their use in screening combinatorial libraries to search for structures with high similarity to the target compounds.

Molecular structure --- Structure moléculaire. --- Structure moléculaire

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This volume collects research findings presented at the 9th Edition of the Electronic Structure: Principles and Applications (ESPA-2014) International Conference, held in Badajoz, Spain, on July 2–4, 2014. The contributions cover research work on theory, methods and foundations, materials science, structure and chemical reactivity as well as environmental effects and modelling. Originally published in the journal Theoretical Chemistry Accounts, these outstanding papers are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry, and will especially benefit those research groups and libraries with limited access to the journal.

Physical & Theoretical Chemistry --- Chemistry --- Physical Sciences & Mathematics --- Chemistry, Physical and theoretical --- Chemistry. --- Chemistry, Physical organic. --- Theoretical and Computational Chemistry. --- Atomic/Molecular Structure and Spectra. --- Physical Chemistry. --- Chemistry, Physical organic --- Chemistry, Organic --- Physical sciences --- Chemistry, Physical and theoretical. --- Atomic structure  . --- Molecular structure . --- Physical chemistry. --- Chemistry, Theoretical --- Physical chemistry --- Theoretical chemistry --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Structure, Atomic --- Atomic theory --- Atomic structure. --- Molecular structure.

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This revised second edition of the author’s classic text offers readers a comprehensively updated review of relativistic atomic many-body theory, covering the many developments in the field since the publication of the original title. In particular, a new final section extends the scope to cover the evaluation of QED effects for dynamical processes. The treatment of the book is based upon quantum-field theory, and demonstrates that when the procedure is carried to all orders of perturbation theory, two-particle systems are fully compatible with the relativistically covariant Bethe-Salpeter equation. This procedure can be applied to arbitrary open-shell systems, in analogy with the standard many-body theory, and it is also applicable to systems with more than two particles. Presently existing theoretical procedures for treating atomic systems are, in several cases, insufficient to explain the accurate experimental data recently obtained, particularly for highly charged ions. The main text is divided into three parts. In Part I, the standard time-independent and time-dependent perturbation procedures are reviewed. This includes a new section at the end of chapter 2 concerning the so-called ”Fock-space procedure” or ”Coulomb-only procedure” for relativistic-QED calculations. This is a procedure on an intermediate level, frequently u sed in recent time by chemists on molecular systems, where a full QED treatment is out of question. Part II describes three methods for QED calculations, a) the standard S-matrix formulation, b) the Two-times Green’s-function method, developed by the St Petersburg Atomic Theory group, and c) the Covariant-evolution operator (CEO) method, recently developed by the Gothenburg Atomic Theory group. In Part III, the CEO method is combined with electron correlation to arbitrary order to a unified MBPT-QED procedure. The new Part IV includes two new chapters dealing with dynamical properties and how QED effects can be evaluated for such processes. This part is much needed as there has been an increasing interest in the study of QED effects for such processes. All methods treated in the book are illustrated with numerical examples, making it a text suitable for advanced students new to the field and a useful reference for established researchers.

Quantum mechanics. Quantumfield theory --- Physics --- Chemical structure --- Chemistry --- Molecular biology --- spectra (chemie) --- moleculaire structuur --- quantumfysica --- spectroscopie --- fysica --- moleculaire biologie --- atoomstructuur --- Quantum field theory. --- String theory. --- Quantum physics. --- Atomic structure  . --- Molecular structure . --- Quantum Field Theories, String Theory. --- Quantum Physics. --- Atomic/Molecular Structure and Spectra. --- String models. --- Quantum theory. --- Atomic structure. --- Molecular structure.

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This self-contained text introduces readers to the field of high-energy atomic physics - a new regime of photon-atom interactions in which the photon energies significantly exceed the atomic or molecular binding energies, and which opened up with the recent advent of new synchrotron sources. From a theoretical point of view, a small-parameter characteristic of the bound system emerged, making it possible to perform analytic perturbative calculations that can in turn serve as benchmarks for more powerful numerical computations. The first part of the book introduces readers to the foundations of this new regime and its theoretical treatment. In particular, the validity of the small-parameter perturbation expansion and of the lowest-order approximation is critically reviewed. The following chapters then apply these insights to various atomic processes, such as photoionization as a many-body problem, dominant mechanisms for the production of ions at higher energies, Compton scattering and ionization accompanied by creation of e-e+ pairs, and the photoionization of endohedral atoms (e.g. fullerene). Last but not least, the computationally challenging transitions in the electron shell during certain types of nuclear decays are investigated in detail.

Physics. --- Quantum physics. --- Atomic structure. --- Molecular structure. --- Spectra. --- Atoms. --- Matter. --- Atomic/Molecular Structure and Spectra. --- Quantum Physics. --- Atoms and Molecules in Strong Fields, Laser Matter Interaction. --- Numerical and Computational Physics. --- Particles (Nuclear physics) --- Elementary particles (Physics) --- High energy physics --- Nuclear particles --- Nucleons --- Nuclear physics --- Quantum theory. --- Numerical and Computational Physics, Simulation. --- Quantum dynamics --- Quantum mechanics --- Quantum physics --- Physics --- Mechanics --- Thermodynamics --- Atomic structure  . --- Molecular structure . --- Natural philosophy --- Philosophy, Natural --- Physical sciences --- Dynamics --- Chemistry, Physical and theoretical --- Matter --- Stereochemistry --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Structure, Atomic --- Atomic theory --- Constitution

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Na+-K+ ATPase or Na-pump ATPase, a member of “P”-type ATPase superfamily, is characterized by association of multiple isoforms mainly of it’s α- and β- subunits. At present four different α- (α-1,α-2,α-3 and α-4) and three β- (β-1, β-2, and β-3) isoforms have been identified in mammalian cells and their differential expressions are tissue specific. Regulation of Na+-K+ ATPase activity is an important but a complex process, which involves short-term and long-term mechanisms. Short-term regulation of Na+-K+ ATPase is either mediated by changes in intracellular Na+ concentrations that directly affect the Na+-pump activity or by phosphorylation/dephosphorylation-mediated by some stimulants leading to changes in its expression and transport properties. On the other hand, long-term regulation of Na+-K+ ATPase is mediated by hormones, such as mineralocorticoids and thyroid hormones, which cause changes in the transcription of genes of α- and β- subunits leading to an increased expression in the level of Na+-pump. Several studies have revealed a relatively new type of regulation that involves the association of small, single span membrane proteins with this enzyme. These proteins belong to the FXYD family, the members of which share a common signature sequence encompassing the transmembrane domain adjacent to the isoform(s) of α-β subunits of Na+-K+ ATPase. Considering the extraordinary importance of Na+-K+ ATPase in cellular function, several internationally established investigators have contributed their articles in the monograph entitled “Regulation of Membrane Na+-K+ ATPase” for inspiring young scientists and graduate students to enrich their knowledge on the enzyme, and we are sure that this book will soon be considered as a comprehensive scientific literature in the area of Na+-K+ ATPase regulation in health and disease.

Biochemistry --- Chemistry --- Physical Sciences & Mathematics --- Sodium/potassium ATPase. --- Membranes (Biology) --- Biological membranes --- Biomembranes --- Pump, Sodium (Physiology) --- Sodium-potassium pump (Physiology) --- Sodium pump (Physiology) --- Biological interfaces --- Protoplasm --- Adenosine triphosphatase --- Sodium cotransport systems --- Biochemistry. --- Cell membranes. --- Medicine. --- Protein Structure. --- Membrane Biology. --- Protein Science. --- Atomic/Molecular Structure and Spectra. --- Molecular Medicine. --- Clinical sciences --- Medical profession --- Human biology --- Life sciences --- Medical sciences --- Pathology --- Physicians --- Cell surfaces --- Cytoplasmic membranes --- Plasma membranes --- Plasmalemma --- Glycocalyces --- Biological chemistry --- Chemical composition of organisms --- Organisms --- Physiological chemistry --- Biology --- Composition --- Health Workforce --- Proteins . --- Cell membranes . --- Atomic structure  . --- Molecular structure . --- Molecular biology. --- Molecular biochemistry --- Molecular biophysics --- Biophysics --- Biomolecules --- Systems biology --- Structure, Molecular --- Chemical structure --- Structural bioinformatics --- Structure, Atomic --- Atomic theory --- Proteids --- Polypeptides --- Proteomics --- Proteins. --- Biological transport. --- Atomic structure . --- Molecular structure. --- Medicine --- Membrane Trafficking. --- Protein Biochemistry. --- Atomic and Molecular Structure and Properties. --- Biomedical Research. --- Research. --- Biological research --- Biomedical research --- Membrane transport --- Passive transport, Biological --- Physiological transport --- Transport, Biological --- Diffusion --- Osmosis