Download or read book Electron Spin and Momentum Densities and Chemical Reactivity written by Paul G. Mezey and published by Springer Science & Business Media. This book was released on 2006-04-11 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: The electron density of a non-degenerate ground state system determines essentially all physical properties of the system. This statement of the Hohenberg–Kohn theorem of Density Functional Theory plays an exceptionally important role among all the fundamental relations of Molecular Physics. In particular, the electron density distribution and the dynamic properties of this density determine both the local and global reactivities of molecules. High resolution experimental electron densities are increasingly becoming available for more and more molecules, including macromolecules such as proteins. Furthermore, many of the early difficulties with the determination of electron densities in the vicinity of light nuclei have been overcome. These electron densities provide detailed information that gives important insight into the fundamentals of molecular structure and a better understanding of chemical reactions. The results of electron density analysis are used in a variety of applied fields, such as pharmaceutical drug discovery and biotechnology. If the functional form of a molecular electron density is known, then various molecular properties affecting reactivity can be determined by quantum chemical computational techniques or alternative approximate methods.
Download or read book Chemical Reactivity Theory written by Pratim Kumar Chattaraj and published by CRC Press. This book was released on 2009-02-23 with total page 612 pages. Available in PDF, EPUB and Kindle. Book excerpt: In the 1970s, Density Functional Theory (DFT) was borrowed from physics and adapted to chemistry by a handful of visionaries. Now chemical DFT is a diverse and rapidly growing field, its progress fueled by numerous developing practical descriptors that make DFT as useful as it is vast. With 34 chapters written by 65 eminent scientists from 13 diffe
Download or read book New Aspects of Quantum Electrodynamics written by Akitomo Tachibana and published by Springer. This book was released on 2017-02-08 with total page 189 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents new aspects of quantum electrodynamics (QED), a quantum theory of photons with electrons, from basic physics to physical chemistry with mathematical rigor. Topics covered include spin dynamics, chemical reactivity, the dual Cauchy problem, and more. Readers interested in modern applications of quantum field theory in nano-, bio-, and open systems will enjoy learning how the up-to-date quantum theory of radiation with matter works in the world of QED. In particular, chemical ideas restricted now to nonrelativistic quantum theory are shown to be unified and extended to relativistic quantum field theory that is basic to particle physics and cosmology: realization of the new-generation quantum theory. Readers are assumed to have a background equivalent to an undergraduate student's elementary knowledge in electromagnetism, quantum mechanics, chemistry, and mathematics.
Download or read book Chemical Reactivity written by Savaş Kaya and published by Elsevier. This book was released on 2023-05-15 with total page 608 pages. Available in PDF, EPUB and Kindle. Book excerpt: The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Combining both original principles and the cutting-edge theories used in chemical reactivity analysis, Chemical Reactivity, Volume 1 present the latest developments in theoretical chemistry and its application for the assessment of chemical processes.Beginning with an exploration of different theories and principles relating to electronic structure and reactivity of confined electronic systems, the book goes on to highlight key information on such topics as Dyson orbitals, target-ion overlaps, reaction fragility, magnetizability principles and the Fuki function. Density Functional Theory is discussed in relation to numerous different principles and approaches, with further information on constrained methods and diabatic models, bonding evolution theory, orbital-based population analysis models and charge transfer models, and Quantum chemistry and QTAIM.Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 1: Theories and Principles is a useful resource for both students and researchers interested in gaining greater understanding of the principles and theories underpinning chemical reactivity analysis. Provides readers with the key information needed to gain a good overview of contemporary chemical reactivity studies and a clear understanding of the theory behind state-of-the-art methods in the field Highlights advances in the computational descriptions of reactivity, including reactivity in confined environments, conceptual density functional theory, and multi-reference quantum chemistry Provides comprehensive coverage by consolidating the knowledge of many well-known researchers in the field from around the world
Download or read book Creative Complex Systems written by Kazuo Nishimura and published by Springer Nature. This book was released on 2021-10-26 with total page 427 pages. Available in PDF, EPUB and Kindle. Book excerpt: In recent years, problems such as environmental and economic crises and pandemics caused by new viruses have been occurring on a global scale. Globalization brings about benefits, but it can increase the potential risks of “systemic problems”, leading to system-wide disruptions. The coronavirus pandemic, declared on March 11, 2020, by the World Health Organization, has revealed social disparities in the form of a higher risk of death for people of low-socioeconomic status and has caused massive destruction of the economy and of globalization itself. Extensive efforts to cope with these challenges have often led to the emergence of additional problems due to the chain of hidden causation. What can be done to protect against such emerging challenges? Despite the resulting complexity, once these individual problems are considered as different aspects of a single whole, seemingly contradictory issues can become totally understandable, as they can be integrated into a single coherent framework. This is the integrationist approach in contrast to the reductionist approach. Situations of this kind are truly relevant to understanding the question, “What are creative complex systems?” This book features contributions by members and colleagues of the Kyoto University International Research Unit of Integrated Complex System Science. It broadens our outlook from the traditional view of stability, in which global situations are eventually stabilized after the impact of destruction, to “creative” complex systems.
Download or read book Many body Theory of Molecules Clusters and Condensed Phases written by Norman Henry March and published by World Scientific. This book was released on 2010 with total page 913 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive review of seminal as well as recent results in the theory of condensed phases, including liquid metals, quantum liquids and Wigner crystals, along with selected applications, especially in the physical chemistry of molecules and clusters. A large part of this work is dedicated to The Thomasndash;Fermi semiclassical approximation for molecules and condensed phases, and its extension to inhomogeneous electron liquids and liquid metals. Correlation effects in quantum liquids and Wigner crystallization are other areas of focus of this work, with an emphasis towards the effect of low dimensionality and magnetic fields. The volume is a collection of reprints by N H March and collaborators over five decades.
Download or read book Spins in Chemistry written by R. McWeeny and published by . This book was released on 1970 with total page 176 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book New Trends in Quantum Systems in Chemistry and Physics written by Jean Maruani and published by Springer Science & Business Media. This book was released on 2003-06-30 with total page 440 pages. Available in PDF, EPUB and Kindle. Book excerpt: These two volumes collect thirty-eight selected papers from the scientific contributions presented at the Fourth European Workshop on Quantum Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999, A total ofone hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest ofthe world. They discussed the state of the art, new trends, and future evolution of the methods and applications. The workshop was held in the old town of Marly-le-Roi, which lies to the West of Paris between the historic centres of Saint-Germain-en-Laye and Versailles. Participants were housed at the National Youth Institute, where over sixty lectures were given by l- ding members ofthe scientific community; in addition, over sixty posters were presented in two very animated sessions. We are grateful to the oral speakers and to the poster p- senters for making the workshop such an stimulating experience. The social programme was also memorable - and notjust for the closing banquet, which was held at the French Senate House. We are sure that participants will long remember their visit to the 'Musée des Antiquités Nationales': created by Napoleon III at the birthplace ofLouis XIV, this museum boasts one ofthe world finest collections ofarcheological artifacts. The Marly-le-Roi workshop followed the format established at the three previous meetings, organized by Prof.
Download or read book Quantum Crystallography written by Chérif Matta and published by Walter de Gruyter GmbH & Co KG. This book was released on 2023-09-04 with total page 216 pages. Available in PDF, EPUB and Kindle. Book excerpt: Quantum Crystallography is a novel scientific discipline combining quantum chemistry methods and crystal structure determination. The current book describes quantum-mechanical approaches to obtain crystallographic data of enhanced value and explains how they correlate with real diffraction and scattering experiments. In particular, the book covers DFT, Clinton equations, KEM and QTAIM methods and their applications in crystallographic studies.
Download or read book Electron Paramagnetic Resonance written by John A. Weil and published by John Wiley & Sons. This book was released on 2007-01-09 with total page 690 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides an introduction to the underlying theory, fundamentals, and applications of EPR spectroscopy, as well as new developments in the area. Knowledge of the topics presented will allow the reader to interpret of a wide range of EPR spectra, as well as help them to apply EPR techniques to problem solving in a wide range of areas: organic, inorganic, biological, and analytical chemistry; chemical physics, geophysics, and minerology. Includes updated information on high frequency and multi-frequency EPR, pulsed microwave techniques and spectra analysis, dynamic effects, relaxation phenomena, computer-based spectra simulation, biomedical aspects of EPR, and more Equips readers with sufficient knowledge of EPR techniques to go on in their specialized area of interest Provides problem sets and concise bibliographies at the end of each chapter, plus several tutorial appendices on topics like mathematical operations, quantum mechanics of angular momentum, experimental considerations.
Download or read book High Energy Electron Diffraction and Microscopy written by L. M. Peng and published by Oxford University Press. This book was released on 2004-01-08 with total page 558 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book provides a comprehensive introduction to high energy electron diffraction and elastic and inelastic scattering of high energy electrons, with particular emphasis on applications to modern electron microscopy. Starting from a survey of fundamental phenomena, the authors introduce the most important concepts underlying modern understanding of high energy electron diffraction. Dynamical diffraction in transmission (THEED) and reflection (RHEED) geometries is treated using a general matrix theory, where computer programs and worked examples are provided to illustrate the concepts and to familiarize the reader with practical applications. Diffuse and inelastic scattering and coherence effects are treated comprehensively both as a perturbation of elastic scattering and within the general multiple scattering quantum mechanical framework of the density matrix method. Among the highlights are the treatment of resonance diffraction of electrons, HOLZ diffraction, the formation of Kikuchi bands and lines and ring patterns, and application of diffraction to monitoring of growing surfaces. Useful practical data are summarised in tables including those of electron scattering factors for all the neutral atoms and many ions, and the temperature dependent Debye-Waller factors given for over 100 elemental crystals and compounds.
Download or read book Drug Discovery and Development Volume 1 written by Mukund S. Chorghade and published by John Wiley & Sons. This book was released on 2006-07-18 with total page 478 pages. Available in PDF, EPUB and Kindle. Book excerpt: From first principles to real-world applications -- here is the first comprehensive guide to drug discovery and development Modern drug discovery and development require the collaborative efforts of specialists in a broadarray of scientific, technical, and business disciplines--from biochemistry to molecular biology, organic chemistry to medicinal chemistry, pharmacology to marketing. Yet surprisingly, until now, there were no authoritative references offering a complete, fully integrated picture of the process. The only comprehensive guide of its kind, this groundbreaking two-volume resource provides an overview of the entire sequence of operations involved in drug discovery and development--from initial conceptualization to commercialization to clinicians and medical practitioners. Volume 1: Drug Discovery describes all the steps in the discovery process, including conceptualizing a drug, creating a library of candidates for testing, screening candidates for in vitro and in vivo activity, conducting and analyzing the results of clinical trials, and modifying a drug as necessary. Volume 2: Drug Development delves into the nitty-gritty details of optimizing the synthetic route, drug manufacturing, outsourcing, and marketing--including drug coloring and delivery methods. Featuring contributions from a world-class team of experts, Drug Discovery and Development: * Features fascinating case studies, including the discovery and development of erythromycin analogs, Tagamet, and Ultiva (remifentanil) * Discusses the discovery of medications for bacterial infections, Parkinson's disease, psoriasis, peptic ulcers, atopic dermatitis, asthma, and cancer * Includes chapters on combinatorial chemistry, molecular biology-based drug discovery, genomics, and chemogenomics Drug Discovery and Development is an indispensable working resource for industrialchemists, biologists, biochemists, and executives who work in the pharmaceutical industry.
Download or read book Valence Bond Theory written by David Cooper and published by Elsevier. This book was released on 2002-06-05 with total page 837 pages. Available in PDF, EPUB and Kindle. Book excerpt: Valence bond (VB) theory, which builds the descriptions of molecules from those of its constituent parts, provided the first successful quantum mechanical treatments of chemical bonding. Its language and concepts permeate much of chemistry, at all levels. Various modern formulations of VB theory represent serious tools for quantum chemical studies of molecular electronic structure and reactivity. In physics, there is much VB-based work (particularly in semi-empirical form) on larger systems. Importance of TopicThe last decade has seen significant advances in methodology and a vast increase in the range of applications, with many new researchers entering the field.Why This TitleValence Bond Theory succeeds in presenting a comprehensive selection of contributions from leading valence bond (VB) theory researchers throughout the world. It focuses on the vast increase in the range of applications of methodology based on VB theory during the last decade and especially emphasizes recent advances.
Download or read book Computational Spectroscopy written by Jörg Grunenberg and published by John Wiley & Sons. This book was released on 2011-08-24 with total page 421 pages. Available in PDF, EPUB and Kindle. Book excerpt: Unique in its comprehensive coverage of not only theoretical methods but also applications in computational spectroscopy, this ready reference and handbook compiles the developments made over the last few years, from single molecule studies to the simulation of clusters and the solid state, from organic molecules to complex inorganic systems and from basic research to commercial applications in the area of environment relevance. In so doing, it covers a multitude of apparatus-driven technologies, starting with the common and traditional spectroscopic methods, more recent developments (THz), as well as rather unusual methodologies and systems, such as the prediction of parity violation, rare gas HI complexes or theoretical spectroscopy of the transition state. With its summarized results of so many different disciplines, this timely book will be of interest to newcomers to this hot topic while equally informing experts about developments in neighboring fields.
Download or read book Concepts and Methods in Modern Theoretical Chemistry written by Swapan Kumar Ghosh and published by CRC Press. This book was released on 2013-02-26 with total page 501 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concepts and Methods in Modern Theoretical Chemistry: Electronic Structure and Reactivity, the first book in a two-volume set, focuses on the structure and reactivity of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, this book offers chapters written by experts in their fields. It enables readers to learn how concepts from ab initio quantum chemistry and density functional theory (DFT) can be used to describe, understand, and predict electronic structure and chemical reactivity. This book covers a wide range of subjects, including discussions on the following topics: DFT, particularly the functional and conceptual aspects Excited states, molecular electrostatic potentials, and intermolecular interactions General theoretical aspects and application to molecules Clusters and solids, electronic stress, and electron affinity difference The information theory and the virial theorem New periodic tables The role of the ionization potential Although most of the chapters are written at a level that is accessible to a senior graduate student, experienced researchers will also find interesting new insights in these experts’ perspectives. This comprehensive book provides an invaluable resource toward understanding the whole gamut of atoms, molecules, and clusters.
Download or read book Concepts and Methods in Modern Theoretical Chemistry Two Volume Set written by Swapan Kumar Ghosh and published by CRC Press. This book was released on 2020-06-16 with total page 856 pages. Available in PDF, EPUB and Kindle. Book excerpt: Concepts and Methods in Modern Theoretical Chemistry, Two-Volume Set focuses on the structure and dynamics of systems and phenomena. A new addition to the series Atoms, Molecules, and Clusters, the two books offer chapters written by experts in their fields. They enable readers to learn how concepts from ab initio quantum chemistry, density functio
Download or read book The Chemical Consequences of Nuclear Spin written by P. J. Wheatley and published by . This book was released on 1970 with total page 208 pages. Available in PDF, EPUB and Kindle. Book excerpt:
