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Practical Aspects of Computational Chemistry I
Practical Aspects of Computational Chemistry I: An Overview of the Last Two Decades and Current Trends gathers the advances made within the last 20 years by well-known experts in the area of theoretical and computational chemistry and physics. The title itself reflects the celebration of the twentieth anniversary of the “Conference on Current Trends in Computational Chemistry (CCTCC)” to which all authors have participated and contributed to its success. This volume poses (and answers) important questions of interest to the computational chemistry community and beyond. What is the historical background of the “Structural Chemistry”? Is there any way to avoid the problem of intruder s...
Computational Chemistry
A presentation of developments in the methodologies and applications of computational chemistry methods. The topics covered include fundamentals and applications of multireference Brillouin-Wigner coupled-cluster theory, and quantum-chemical modelling ofthe interaction of solute and solvent.
Reviews in Computational Chemistry, Volume 20
THIS VOLUME, LIKE THOSE PRIOR TO IT, FEATURES CHAPTERS BY EXPERTS IN VARIOUS FIELDS OF COMPUTATIONAL CHEMISTRY. TOPICS COVERED IN VOLUME 20 INCLUDE VALENCE THEORY, ITS HISTORY, FUNDAMENTALS, AND APPLICATIONS; MODELING OF SPIN-FORBIDDEN REACTIONS; CALCULATION OF THE ELECTRONIC SPECTRA OF LARGE MOLECULES; SIMULATING CHEMICAL WAVES AND PATTERNS; FUZZY SOFT-COMPUTING METHODS AND THEIR APPLICATIONS IN CHEMISTRY; AND DEVELOPMENT OF COMPUTATIONAL MODELS FOR ENZYMES, TRANSPORTERS, CHANNELS, AND RECEPTORS RELEVANT TO ADME/TOX. FROM REVIEWS OF THE SERIES "Reviews in Computational Chemistry remains the most valuable reference to methods and techniques in computational chemistry." -JOURNAL OF MOLECULAR GRAPHICS AND MODELING "One cannot generally do better than to try to find an appropriate article in the highly successful Reviews in Computational Chemistry. The basic philosophy of the editors seems to be to help the authors produce chapters that are complete, accurate, clear, and accessible to experimentalists (in particular) and other nonspecialists (in general)." -JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Reviews in Computational Chemistry, Volume 1
This book is an account of current developments in computational chemistry, a new multidisciplinary area of research. Experts in computational chemistry, the editors use and develop techniques for computer-assisted molecular design. The core of the text itself deals with techniques for computer-assisted molecular design. The book is suitable for both beginners and experts. In addition, protocols and software for molecular recognition and the relationship between structure and biological activity of drug molecules are discussed in detail. Each chapter includes a mini-tutorial, as well as discussion of advanced topics. Special Feature: The appendix to this book contains an extensive list of available software for molecular modeling.
The Chemistry of Hypervalent Halogen Compounds, 2 Volume Set
Für das Verständnis der organischen Chemie muss man wissen, worum es sich bei funktionalen Gruppen handelt. Dieses Fachbuch steht ganz in der Tradition der Reihe Patai's Chemistry of Functional Groups. Jeder Band deckt sämtliche Aspekte funktionaler Gruppen ab und behandelt dabei theoretische, analytische, synthetische, biologische Aspekte sowie Belange der Industrie. Hypervalente Halogenverbindungen, insbesondere Jodverbindungen, sind überaus effiziente und selektive Oxidantien für eine Vielzahl funktionaler Gruppen. Die elektrophilen Eigenschaften dieser Reagenzien können auch für die Einführung anderer Funktionalisierungen verwendet werden. Dieser Band ist der erste in der Reihe, die die Eigenschaften und das chemische Verhalten von hypervalentem Jod und Brom, deren Einsatz in der organischen Synthese sowie deren industrielle Anwendung untersucht. Wie bei allen neuen Bänden, werden die Kapitel zunächst online in Patai's Chemistry of Functional Groups veröffentlicht. Wenn ein Band online vervollständigt ist, erfolgt die Herausgabe als Printversion. Die Printfassung entspricht der Qualität, die man von der Patai-Reihe kennt, und bietet auch einen umfassenden Index.
Computational Chemistry: Reviews Of Current Trends, Vol. 1
This book presents an overview of recent progress in computational techniques as well as examples of the application of existing computational methods in different areas of chemistry, physics, and biochemistry. Introductory chapters cover a broad range of fundamental topics, including: state-of-the-art basis set expansion methods for computing atomic and molecular electronic structures based on the use of relativistic quantum mechanics; the most recent developments in Hartree-Fock methods, particularly in techniques suited for very large systems; the current analysis of the solute-solvent free energy of interaction and the physical bases used to evaluate the electrostatic, cavitation, and di...
Photochemistry
Drawing on the wealth of photochemical research, this volume combines reviews on the latest advances in the field of photochemistry with specific topical highlights relevant to a wide range of academic and commercial disciplines.
Organometallic Chemistry
Organometallic chemistry is an interdisciplinary science which continues to grow at a rapid pace. Although there is continued interest in synthetic and structural studies the last decade has seen a growing interest in the potential of organometallic chemistry to provide answers to problems in catalysis, synthetic organic chemistry and also in the development of new materials. This Specialist Periodical Report aims to reflect these current interests reviewing progress in theoretical organometallic chemistry, main group chemistry, the lanthanides and all aspects of transition metal chemistry. Volume 29 covers literature published during 1999.
Reviews in Computational Chemistry
Not only a major reference work for sale to the library market, this series is now receiving an increase in purchases by individuals. This increase is due to the explosive growth in the use of computational chemistry throughout many scientific disciplines As each volume does not follow a singular theme, the table of contents is a vital tool in the defining the areas examined by a volume The series contains updated and comprehensive compendiums of molecular modeling software that list hundreds of programs, services, suppliers, and other information that every chemist will find useful Detailed author and subject indices on each volume help the reader to quickly discover particular topics Uniting the most respected authors in their fields, the series is designed to help the reader stay abreast of the many new developments in computational techniques The chapters are approached in a tutorial manner and wirtten in a non-mathematical style allowing students and researches to access computational methods outside their immediate area of expertise
