Author: Charles Alfred Coulson
Publisher:
ISBN:
Category : Science
Languages : en
Pages : 452

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Book Description
Inleiding in de theoretische chemie

Author:
Publisher: Royal Society of Chemistry
ISBN: 9780854049677
Category : Science
Languages : en
Pages : 478

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Book Description
A discussion of recent developments in all aspects of computational chemistry.

Author: Chérif F. Matta
Publisher: John Wiley & Sons
ISBN: 352762922X
Category : Science
Languages : en
Pages : 978

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Book Description
Divided into five major parts, the two volumes of this ready reference cover the tailoring of theoretical methods for biochemical computations, as well as the many kinds of biomolecules, reaction and transition state elucidation, conformational flexibility determination, and drug design. Throughout, the chapters gradually build up from introductory level to comprehensive reviews of the latest research, and include all important compound classes, such as DNA, RNA, enzymes, vitamins, and heterocyclic compounds. The result is in-depth and vital knowledge for both readers already working in the field as well as those entering it. Includes contributions by Prof. Ada Yonath (Nobel Prize in Chemistry 2009) and Prof. Jerome Karle (Nobel Prize in Chemistry 1985).

Author: Kostas Gavroglu
Publisher: MIT Press
ISBN: 0262297876
Category : Science
Languages : en
Pages : 367

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Book Description
The evolution of a discipline at the intersection of physics, chemistry, and mathematics. Quantum chemistry—a discipline that is not quite physics, not quite chemistry, and not quite applied mathematics—emerged as a field of study in the 1920s. It was referred to by such terms as mathematical chemistry, subatomic theoretical chemistry, molecular quantum mechanics, and chemical physics until the community agreed on the designation of quantum chemistry. In Neither Physics Nor Chemistry, Kostas Gavroglu and Ana Simões examine the evolution of quantum chemistry into an autonomous discipline, tracing its development from the publication of early papers in the 1920s to the dramatic changes brought about by the use of computers in the 1970s. The authors focus on the culture that emerged from the creative synthesis of the various traditions of chemistry, physics, and mathematics. They examine the concepts, practices, languages, and institutions of this new culture as well as the people who established it, from such pioneers as Walter Heitler and Fritz London, Linus Pauling, and Robert Sanderson Mulliken, to later figures including Charles Alfred Coulson, Raymond Daudel, and Per-Olov Löwdin. Throughout, the authors emphasize six themes: epistemic aspects and the dilemmas caused by multiple approaches; social issues, including academic politics, the impact of textbooks, and the forging of alliances; the contingencies that arose at every stage of the developments in quantum chemistry; the changes in the field when computers were available to perform the extraordinarily cumbersome calculations required; issues in the philosophy of science; and different styles of reasoning.

Author: Gastone Gilli
Publisher: OUP Oxford
ISBN: 0191580279
Category : Science
Languages : en
Pages : 330

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Book Description
Hydrogen bond (H-bond) effects are known: it makes sea water liquid, joins cellulose microfibrils in trees, shapes DNA into genes and polypeptide chains into wool, hair, muscles or enzymes. Its true nature is less known and we may still wonder why O-H...O bond energies range from less than 1 to more than 30 kcal/mol without apparent reason. This H-bond puzzle is re-examined here from its very beginning and presented as an inclusive compilation of experimental H-bond energies and geometries. New concepts emerge from this analysis: new classes of systematically strong H-bonds (CAHBs and RAHBs: charge- and resonance-assisted H-bonds); full H-bond classification in six classes (the six chemical leitmotifs); and assessment of the covalent nature of strong H-bonds. This leads to three distinct but inter-consistent models able to rationalize the H-bond and predict its strength, based on classical VB theory, matching of donor-acceptor acid-base parameters (PA or pKa), or shape of the H-bond proton-transfer pathway. Applications survey a number of systems where strong H-bonds play an important functional role, namely drug-receptor binding, enzymatic catalysis, ion-transport through cell membranes, crystal design and molecular mechanisms of functional materials.

Author: H. Breuer
Publisher: Springer Science & Business Media
ISBN: 3642189792
Category : Medical
Languages : en
Pages : 762

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Book Description
This handbook is intended for the advanced specialist and for the practitioner interested in the application of lasers in medicine. It provides summaries of all available medical laser systems and their clinical use. The first part introduces basic laser physics, including laser-tissue interactions as well as technical equipment and particular techniques developed for medical use in connection with laser. The second part of the text covers all areas of laser application in medicine and has been written by senior specialists from different countries. The book includes about 300 line drawings, more than 100 high quality photographs, an extensive subject and author register, and an exhaustive list of references.

Author: Linus Pauling
Publisher: World Scientific
ISBN: 9810229402
Category : Science
Languages : en
Pages : 746

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Book Description
Linus Pauling wrote a stellar series of over 800 scientific papers spanning an amazing range of fields, some of which he himself initiated. This book is a selection of the most important of his writings in the fields of quantum mechanics, chemical bonding (covalent, ionic, metallic, and hydrogen bonding), molecular rotation and entropy, protein structure, hemoglobin, molecular disease, molecular evolution, the antibody mechanism, the molecular basis of anesthesia, orthomolecular medicine, radiation chemistry?biology, and nuclear structure. Through these papers the reader gets a fresh, unfiltered view of the genius of Pauling's many contributions to chemistry, chemical physics, molecular biology, and molecular medicine.

Author: Shridhar R Gadre
Publisher: World Scientific
ISBN: 9814494542
Category : Science
Languages : en
Pages : 304

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Book Description
This volume presents a balanced blend of methodological and applied contributions. It supplements well the first three volumes of the series, revealing results of current research in computational chemistry. It also reviews the topographical features of several molecular scalar fields. A brief discussion of topographical concepts is followed by examples of their application to several branches of chemistry.The size of a basis set applied in a calculation determines the amount of computer resources necessary for a particular task. The details of a common strategy — the ab initio model potential method — which could be used to minimize such a task are revealed in the subsequent contribution. Such an approach is applied to atoms, molecules and solids. Two chapters are devoted to the prediction of solvent effects in biological systems. These effects are significant for interactions of nucleic acid bases and crucial for an evaluation of the free energies that govern the associations of macromolecules in aqueous solutions.A chapter on the developments and applications of the multireference Moller-Plesset method could be used as a reference in theoretical studies of systems where both the dynamical and nondynamical correlation effects should be accounted for. This technique is an efficient tool in such investigations. An explosive application of computational techniques — studies of detonation initiation and sensitivity in energetic compounds — is discussed in detail in the last chapter. The computational treatment of such unstable compounds allows the prediction of their crucial properties without being subject to their destructive forces.

Author: Jeremy K. Burdett
Publisher: John Wiley & Sons
ISBN: 9780471971306
Category : Science
Languages : en
Pages : 182

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Book Description
Inorganic Chemistry This series reflects the breadth of modern research in inorganic chemistry and fulfils the need for advanced texts. The series covers the whole range of inorganic and physical chemistry, solid state chemistry, coordination chemistry, main group chemistry and bioinorganic chemistry. Chemical Bonds A Dialog Jeremy K. Burdett The University of Chicago, USA Understanding the nature of the chemical bond is the key to understanding all chemistry, be it inorganic, physical, organic or biochemistry. In the form of a question and answer tutorial the fundamental concepts of chemical bonding are explored. These range from the nature of the chemical bond, via the regular hexagonal structure of benzene and the meaning of the term 'metallic bond', to d-orbital involvement in hypervalent compounds and the structure of N_2O. Chemical Bonds: A Dialog provides * a novel format in terms of a dialog between two scientists * insights into many key questions concerning chemical bonds * an orbital approach to quantum chemistry

Author: Valerio Magnasco
Publisher: Elsevier
ISBN: 008046680X
Category : Science
Languages : en
Pages : 750

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Book Description
Elementary Methods of Molecular Quantum Mechanics shows the methods of molecular quantum mechanics for graduate University students of Chemistry and Physics. This readable book teaches in detail the mathematical methods needed to do working applications in molecular quantum mechanics, as a preliminary step before using commercial programmes doing quantum chemistry calculations.This book aims to bridge the gap between the classic Coulson's Valence, where application of wave mechanical principles to valence theory is presented in a fully non-mathematical way, and McWeeny's Methods of Molecular Quantum Mechanics, where recent advances in the application of quantum mechanical methods to molecular problems are presented at a research level in a full mathematical way. Many examples and mathematical points are given as problems at the end of each chapter, with a hint for their solution. Solutions are then worked out in detail in the last section of each Chapter.* Uses clear and simplified examples to demonstrate the methods of molecular quantum mechanics * Simplifies all mathematical formulae for the reader* Provides educational training in basic methodology