Download or read book Theoretical Studies of the Energies and Geometries of Strained Hydrocarbons written by Mitchell Alan Miller and published by . This book was released on 1989 with total page 200 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Strained Hydrocarbons written by Helena Dodziuk and published by John Wiley & Sons. This book was released on 2009-03-30 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: In clearly structured chapters, this book covers the fascinating world of hydrocarbons, providing an insight into the fundamental principles of chemistry. The monograph covers modern aspects of the topic, such as carbon nanotubes, molecular flask inclusion, and fullerenes, with new synthetic procedures for the build up of the structural lattice included.
Download or read book Dissertation Abstracts International written by and published by . This book was released on 2006 with total page 854 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Charge Distributions and Chemical Effects written by S. Fliszar and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 210 pages. Available in PDF, EPUB and Kindle. Book excerpt: The energy of a molecule can be studied with the help of quantum theory, a satisfactory approach because it involves only basic and clearly identified physical concepts. In an entirely different approach, the molecular energy can be broken down into individual contributions reflecting chemical bonds plus a host of subsidiary "effects", like y-gauche, skew pentane, ring-strain, etc. , giving an overall picture in terms of topological characteristics. The latter approach can be successful, particularly if a sufficient number of particular topological situations have been parametrized (which is an empir ical way of "understanding" chemistry), but also contains the seed for difficulties. Indeed, the danger exists of unduly ascribing a physical meaning to corrective terms whose function is primarily to account in an empirical fashion for discrepancies between "expected" and observed results. The link between this type of empirical approach and the knowledge that the ground state energy is uniquely determined by the electron density is lost somewhere along the road, although some of the "steric effects" are here and there vaguely traced back to electronic effects. The approach presented in this monograph goes back to the fundamen tals in that it is exclusively based on interactions involving nuclear and electronic charges. Confining the study to molecules in their equilibrium geometry, the problem of molecular energies is reduced to its electrostatic aspects, explicitly involving local electron populations.
Download or read book Introductory Organic Chemistry and Hydrocarbons written by Caio Lima Firme and published by CRC Press. This book was released on 2019-08-28 with total page 438 pages. Available in PDF, EPUB and Kindle. Book excerpt: A novel proposal for teaching organic chemistry based on a broader and simplified use of quantum chemistry theories and notions of some statistical thermodynamic concepts aiming to enrich the learning process of the organic molecular properties and organic reactions. A detailed physical chemistry approach to teach organic chemistry for undergraduate students is the main aim of this book. A secondary objective is to familiarize undergraduate students with computational chemistry since most of illustrations of optimized geometries (plus some topological graphs) and information is from quantum chemistry outputs which will also enable students to obtain a deeper understanding of organic chemistry.
Download or read book Theoretical Studies of Elementary Hydrocarbon Species and Their Reactions written by and published by . This book was released on 2015 with total page 7 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is the final report of the theoretical studies of elementary hydrocarbon species and their reactions. Part A has a bibliography of publications supported by DOE from 2010 to 2016 and Part B goes into recent research highlights.
Download or read book Air Force Research Resum s written by and published by . This book was released on with total page 592 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Mathematical Modelling of Gas Phase Complex Reaction Systems Pyrolysis and Combustion written by and published by Elsevier. This book was released on 2019-06-06 with total page 1036 pages. Available in PDF, EPUB and Kindle. Book excerpt: Mathematical Modelling of Gas-Phase Complex Reaction Systems: Pyrolysis and Combustion, Volume 45, gives an overview of the different steps involved in the development and application of detailed kinetic mechanisms, mainly relating to pyrolysis and combustion processes. The book is divided into two parts that cover the chemistry and kinetic models and then the numerical and statistical methods. It offers a comprehensive coverage of the theory and tools needed, along with the steps necessary for practical and industrial applications. - Details thermochemical properties and "ab initio" calculations of elementary reaction rates - Details kinetic mechanisms of pyrolysis and combustion processes - Explains experimental data for improving reaction models and for kinetic mechanisms assessment - Describes surrogate fuels and molecular reconstruction of hydrocarbon liquid mixtures - Describes pollutant formation in combustion systems - Solves and validates the kinetic mechanisms using numerical and statistical methods - Outlines optimal design of industrial burners and optimization and dynamic control of pyrolysis furnaces - Outlines large eddy simulation of turbulent reacting flows
Download or read book Computational Chemistry written by Errol G. Lewars and published by Springer Science & Business Media. This book was released on 2007-05-08 with total page 474 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational chemistry has become extremely important in the last decade, being widely used in academic and industrial research. Yet there have been few books designed to teach the subject to nonspecialists. Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment. The following concepts are illustrated and their possibilities and limitations are given: - potential energy surfaces; - simple and extended Hückel methods; - ab initio, AM1 and related semiempirical methods; - density functional theory (DFT). Topics are placed in a historical context, adding interest to them and removing much of their apparently arbitrary aspect. The large number of references, to all significant topics mentioned, should make this book useful not only to undergraduates but also to graduate students and academic and industrial researchers.
Download or read book Research and Development in Progress written by and published by . This book was released on 1973 with total page 180 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Computational Organic Chemistry written by Steven M. Bachrach and published by John Wiley & Sons. This book was released on 2014-04-07 with total page 653 pages. Available in PDF, EPUB and Kindle. Book excerpt: The Second Edition demonstrates how computational chemistry continues to shed new light on organic chemistry The Second Edition of author Steven Bachrach’s highly acclaimed Computational Organic Chemistry reflects the tremendous advances in computational methods since the publication of the First Edition, explaining how these advances have shaped our current understanding of organic chemistry. Readers familiar with the First Edition will discover new and revised material in all chapters, including new case studies and examples. There’s also a new chapter dedicated to computational enzymology that demonstrates how principles of quantum mechanics applied to organic reactions can be extended to biological systems. Computational Organic Chemistry covers a broad range of problems and challenges in organic chemistry where computational chemistry has played a significant role in developing new theories or where it has provided additional evidence to support experimentally derived insights. Readers do not have to be experts in quantum mechanics. The first chapter of the book introduces all of the major theoretical concepts and definitions of quantum mechanics followed by a chapter dedicated to computed spectral properties and structure identification. Next, the book covers: Fundamentals of organic chemistry Pericyclic reactions Diradicals and carbenes Organic reactions of anions Solution-phase organic chemistry Organic reaction dynamics The final chapter offers new computational approaches to understand enzymes. The book features interviews with preeminent computational chemists, underscoring the role of collaboration in developing new science. Three of these interviews are new to this edition. Readers interested in exploring individual topics in greater depth should turn to the book’s ancillary website www.comporgchem.com, which offers updates and supporting information. Plus, every cited article that is available in electronic form is listed with a link to the article.
Download or read book Strained Organic Molecules written by Arthur Greenberg and published by Academic Press. This book was released on 2013-10-22 with total page 423 pages. Available in PDF, EPUB and Kindle. Book excerpt: Strained Organic Molecule, Volume 38 considers the vast field of strained organic molecules. The book discusses energy and entropy; cyclopropane and cyclobutane; and unique strained groupings or building blocks. The text also describes the aesthetics, rearrangements, and topology of polycycles; kinetic and thermodynamic stability; and tetrahedral tetracoordinate carbon. The inverted tetrahedra, propellanes, buttaflanes, and paddlanes; planar methane and its derivatives; and five- and six-coordinaste carbon are also considered. Chemists will find the book invaluable.
Download or read book Environmental Health Perspectives written by and published by . This book was released on 1985 with total page 376 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Energy Research Abstracts written by and published by . This book was released on 1994 with total page 444 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book OAR Cumulative Index of Research Results written by and published by . This book was released on 1967 with total page 1264 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Download or read book Radically Different A Themed Issue in Honor of Professor Bernd Giese on the Occasion of His 80th Birthday written by Katharina M. Fromm and published by MDPI. This book was released on 2020-12-02 with total page 284 pages. Available in PDF, EPUB and Kindle. Book excerpt: This Special Issue came together thanks to contributions from friends and colleagues of Prof. Bernd Giese on behalf of his 80th birthday on 2 June 2020. Reflecting on the varied interests of Bernd in all areas of chemistry, this issue contains work, including historical work, on inorganic coordination chemistry, nanomaterials, theory, and organic and radical chemistry—Bernd’s core expertise. It is wonderful that so many different publications came together from all over the world, as both review articles and original contributions, making this Special Issue worthwhile reading.
Download or read book ERDA Energy Research Abstracts written by United States. Energy Research and Development Administration and published by . This book was released on 1977 with total page 800 pages. Available in PDF, EPUB and Kindle. Book excerpt:
