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Author : Cornelis Eesge Blom
Publisher :
ISBN 13 :
Total Pages : 108 pages
Book Rating : 4.:/5 (27 download)
Download or read book Structure and Molecular Force Field written by Cornelis Eesge Blom and published by . This book was released on 1976 with total page 108 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Joseph Terry Sprague
Publisher :
ISBN 13 :
Total Pages : 332 pages
Book Rating : 4.:/5 (182 download)
Download or read book Molecular Force Field Calculations: Part I. Structures and Energies of Alkenes written by Joseph Terry Sprague and published by . This book was released on 1973 with total page 332 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Norman L. Allinger
Publisher : John Wiley & Sons
ISBN 13 : 1118043529
Total Pages : 356 pages
Book Rating : 4.1/5 (18 download)
Download or read book Molecular Structure written by Norman L. Allinger and published by John Wiley & Sons. This book was released on 2010-12-15 with total page 356 pages. Available in PDF, EPUB and Kindle. Book excerpt: A guide to analyzing the structures and properties of organic molecules Until recently, the study of organic molecules has traveled down two disparate intellectual paths—the experimental, or physical, method and the computational, or theoretical, method. Working somewhat independently of each other, these disciplines have guided research for decades, but they are now being combined efficiently into one unified strategy. Molecular Structure delivers the essential fundamentals on both the experimental and computational methods, then goes further to show how these approaches can join forces to produce more effective analysis of the structure and properties of organic compounds by: Looking at experimental structures: electron, neutron, X-ray diffraction, and microwave spectroscopy as well as computational structures: ab initio, semi-empirical molecular orbital, and molecular mechanics calculations Discussing various electronic effects, particularly stereoelectronic effects, including hyperconjugation, negative hyperconjugation, the Bohlmann and anomeric effects, and how and why these cause changes in structures and properties of molecules Illustrating complex carbohydrate effects such as the gauche effect, the delta-two effect, and the external anomeric torsional effect Covering hydrogen bonding, the CH bond, and how energies, especially heats of formation, can be affected Using molecular mechanics to tie all of these things together in the familiar language of the organic chemist, valence bond pictures Authored by a founding father of computational chemistry, Molecular Structure broadens the scope of the subject by serving as a pioneering guide for workers in the fields of organic, biological, and computational chemistry, as they explore new possibilities to advance their discoveries. This work will also be of interest to many of those in tangential or dependent fields, including medicinal and pharmaceutical chemistry and pharmacology.
Author : L E Sutton
Publisher : Royal Society of Chemistry
ISBN 13 : 1847556795
Total Pages : 350 pages
Book Rating : 4.8/5 (475 download)
Download or read book Molecular Structure by Diffraction Methods written by L E Sutton and published by Royal Society of Chemistry. This book was released on 2007-10-31 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Specialist Periodical Reports provide systematic and detailed review coverage of progress in the major areas of chemical research. Written by experts in their specialist fields the series creates a unique service for the active research chemist, supplying regular critical in-depth accounts of progress in particular areas of chemistry. For over 80 years the Royal Society of Chemistry and its predecessor, the Chemical Society, have been publishing reports charting developments in chemistry, which originally took the form of Annual Reports. However, by 1967 the whole spectrum of chemistry could no longer be contained within one volume and the series Specialist Periodical Reports was born. The Annual Reports themselves still existed but were divided into two, and subsequently three, volumes covering Inorganic, Organic and Physical Chemistry. For more general coverage of the highlights in chemistry they remain a 'must'. Since that time the SPR series has altered according to the fluctuating degree of activity in various fields of chemistry. Some titles have remained unchanged, while others have altered their emphasis along with their titles; some have been combined under a new name whereas others have had to be discontinued. The current list of Specialist Periodical Reports can be seen on the inside flap of this volume.
Author : Angelo Gavezzotti
Publisher : OUP Oxford
ISBN 13 : 0198570805
Total Pages : 446 pages
Book Rating : 4.1/5 (985 download)
Download or read book Molecular Aggregation written by Angelo Gavezzotti and published by OUP Oxford. This book was released on 2007 with total page 446 pages. Available in PDF, EPUB and Kindle. Book excerpt: This title provides a brief but accurate summary of all the basic ideas, theories, methods, and conspicuous results of structure analysis and molecular modelling of the condensed phases of organic compounds.
Author : Gregory A. Voth
Publisher : CRC Press
ISBN 13 : 1420059564
Total Pages : 492 pages
Book Rating : 4.4/5 (2 download)
Download or read book Coarse-Graining of Condensed Phase and Biomolecular Systems written by Gregory A. Voth and published by CRC Press. This book was released on 2008-09-22 with total page 492 pages. Available in PDF, EPUB and Kindle. Book excerpt: Exploring recent developments in the field, Coarse-Graining of Condensed Phase and Biomolecular Systems examines systematic ways of constructing coarse-grained representations for complex systems. It explains how this approach can be used in the simulation and modeling of condensed phase and biomolecular systems. Assembling some of the most influential, world-renowned researchers in the field, this book covers the latest developments in the coarse-grained molecular dynamics simulation and modeling of condensed phase and biomolecular systems. Each chapter focuses on specific examples of evolving coarse-graining methodologies and presents results for a variety of complex systems. The contributors discuss the minimalist, inversion, and multiscale approaches to coarse-graining, along with the emerging challenges of coarse-graining. They also connect atomic-level information with new coarse-grained representations of complex systems, such as lipid bilayers, proteins, peptides, and DNA.
Author : Daquan Gao
Publisher :
ISBN 13 :
Total Pages : 212 pages
Book Rating : 4.:/5 (433 download)
Download or read book Intermolecular Force Field Development and Crystal Structure Prediction written by Daquan Gao and published by . This book was released on 1998 with total page 212 pages. Available in PDF, EPUB and Kindle. Book excerpt:
Author : Rafael Trindade Maia
Publisher : BoD – Books on Demand
ISBN 13 : 1839628057
Total Pages : 147 pages
Book Rating : 4.8/5 (396 download)
Download or read book Homology Molecular Modeling written by Rafael Trindade Maia and published by BoD – Books on Demand. This book was released on 2021-03-10 with total page 147 pages. Available in PDF, EPUB and Kindle. Book excerpt: Homology modeling is an extremely useful and versatile technique that is gaining more and more space and demand in research in computational and theoretical biology. This book, “Homology Molecular Modeling - Perspectives and Applications”, brings together unpublished chapters on this technique. In this book, 7 chapters are intimately related to the theme of molecular modeling, carefully selected and edited for academic and scientific readers. It is an indispensable read for anyone interested in the areas of bioinformatics and computational biology. Divided into 4 sections, the reader will have a didactic and comprehensive view of the theme, with updated and relevant concepts on the subject. This book was organized from researchers to researchers with the aim of spreading the fascinating area of molecular modeling by homology.
Author : Jean Demaison
Publisher : CRC Press
ISBN 13 : 1439811350
Total Pages : 302 pages
Book Rating : 4.4/5 (398 download)
Download or read book Equilibrium Molecular Structures written by Jean Demaison and published by CRC Press. This book was released on 2016-04-19 with total page 302 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular structure is the most basic information about a substance, determining most of its properties. Determination of accurate structures is hampered in that every method applies its own definition of "structure" and thus results from different sources can yield significantly different results. Sophisticated protocols exist to account for these
Author : D. W. H. Rankin
Publisher : John Wiley & Sons
ISBN 13 : 1118462882
Total Pages : 606 pages
Book Rating : 4.1/5 (184 download)
Download or read book Structural Methods in Molecular Inorganic Chemistry written by D. W. H. Rankin and published by John Wiley & Sons. This book was released on 2013-01-02 with total page 606 pages. Available in PDF, EPUB and Kindle. Book excerpt: Determining the structure of molecules is a fundamental skill that all chemists must learn. Structural Methods in Molecular Inorganic Chemistry is designed to help readers interpret experimental data, understand the material published in modern journals of inorganic chemistry, and make decisions about what techniques will be the most useful in solving particular structural problems. Following a general introduction to the tools and concepts in structural chemistry, the following topics are covered in detail: • computational chemistry • nuclear magnetic resonance spectroscopy • electron paramagnetic resonance spectroscopy • Mössbauer spectroscopy • rotational spectra and rotational structure • vibrational spectroscopy • electronic characterization techniques • diffraction methods • mass spectrometry The final chapter presents a series of case histories, illustrating how chemists have applied a broad range of structural techniques to interpret and understand chemical systems. Throughout the textbook a strong connection is made between theoretical topics and the real world of practicing chemists. Each chapter concludes with problems and discussion questions, and a supporting website contains additional advanced material. Structural Methods in Molecular Inorganic Chemistry is an extensive update and sequel to the successful textbook Structural Methods in Inorganic Chemistry by Ebsworth, Rankin and Cradock. It is essential reading for all advanced students of chemistry, and a handy reference source for the professional chemist.
Author : Tamar Schlick
Publisher : Springer Science & Business Media
ISBN 13 : 0387224645
Total Pages : 669 pages
Book Rating : 4.3/5 (872 download)
Download or read book Molecular Modeling and Simulation written by Tamar Schlick and published by Springer Science & Business Media. This book was released on 2013-04-18 with total page 669 pages. Available in PDF, EPUB and Kindle. Book excerpt: Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
Author : Judith A K Howard
Publisher : Springer Science & Business Media
ISBN 13 : 9401146535
Total Pages : 363 pages
Book Rating : 4.4/5 (11 download)
Download or read book Implications of Molecular and Materials Structure for New Technologies written by Judith A K Howard and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 363 pages. Available in PDF, EPUB and Kindle. Book excerpt: Recent years have seen a dramatic increase in the use of crystal structure information and computational techniques in the design and development of a very wide range of novel materials. These activities now encompass a broad chemical spectrum, reflected in the contributions published here, which cover: modern crystallographic techniques, databases and knowledge bases of experimental results, computational techniques and their interplay with experimental information, hydrogen bonding and other intermolecular interactions, supramolecular assembly and crystal structure prediction, and practical examples of materials design. Each author is a recognised expert and the volume contains state-of-the-art results set in the context of essential background material and augmented by extensive bibliographies. The volume provides a coherent introduction to a rapidly developing field and will be of value to both specialists and non-specialists at the doctoral and post-doctoral levels.
Author : Aldo Domenicano
Publisher : Springer Science & Business Media
ISBN 13 : 940100546X
Total Pages : 419 pages
Book Rating : 4.4/5 (1 download)
Download or read book Strength from Weakness: Structural Consequences of Weak Interactions in Molecules, Supermolecules, and Crystals written by Aldo Domenicano and published by Springer Science & Business Media. This book was released on 2012-12-06 with total page 419 pages. Available in PDF, EPUB and Kindle. Book excerpt: The accurate determination of the structure of molecular systems provides information about the consequences of weak interactions both within and between molecules. These consequences impact the properties of the materials and the behaviour in interactions with other substances. The book presents modern experimental and computational techniques for the determination of molecular structure. It also highlights applications ranging from the simplest molecules to DNA and industrially significant materials. Readership: Graduate students and researchers in structural chemistry, computational chemistry, molecular spectroscopy, crystallography, supramolecular chemistry, solid state chemistry and physics, and materials science.
Author : Stefano Markidis
Publisher : Springer
ISBN 13 : 3319159763
Total Pages : 154 pages
Book Rating : 4.3/5 (191 download)
Download or read book Solving Software Challenges for Exascale written by Stefano Markidis and published by Springer. This book was released on 2015-02-18 with total page 154 pages. Available in PDF, EPUB and Kindle. Book excerpt: This volume contains the thoroughly refereed post-conference proceedings of the Second International Conference on Exascale Applications and Software, EASC 2014, held in Stockholm, Sweden, in April 2014. The 6 full papers presented together with 6 short papers were carefully reviewed and selected from 17 submissions. They are organized in two topical sections named: toward exascale scientific applications and development environment for exascale applications.
Author : Anthony K. Rappé
Publisher : University Science Books
ISBN 13 : 9780935702774
Total Pages : 480 pages
Book Rating : 4.7/5 (27 download)
Download or read book Molecular Mechanics Across Chemistry written by Anthony K. Rappé and published by University Science Books. This book was released on 1997-05-07 with total page 480 pages. Available in PDF, EPUB and Kindle. Book excerpt: The remarkable breadth of modern molecular mechanics is covered in this textbook, developed for an undergraduate or first-time course on molecular mechanics. With applications ranging from drug design to homogeneous transition metal catalysis, the book implements a case-study approach designed to give readers exposure to the relevance and utility of molecular mechanics, as well as the opportunity to study a particular problem and its solution in depth.
Author : Chandrabose Selvaraj
Publisher : Frontiers Media SA
ISBN 13 : 2832546277
Total Pages : 179 pages
Book Rating : 4.8/5 (325 download)
Download or read book Molecular Level Atomistic and Structural Insights on Biological Macromolecules, Inhibition, and Dynamics Studies written by Chandrabose Selvaraj and published by Frontiers Media SA. This book was released on 2024-03-14 with total page 179 pages. Available in PDF, EPUB and Kindle. Book excerpt: Everything in a living organism relies on biological macromolecules, which have the role of enzymatic chemical transformations, formation of structures, transportation, catalysis, and regulation of biological processes. They are complex biological structures that require an atomistic understanding. A molecular understanding of biological macromolecules has had a massive impact on the pharmaceutical, biotechnological, and chemical industries. Specifically, new enzymatic structures are being discovered through various experimental and computational methods, by describing an atomistic-level insight into function, mechanism, role in reactions and their inhibition. Those atom-level illustrations are mainly focused through enzyme kinetics, enzyme inhibition, mutational and conformational analysis through quantum mechanical and molecular dynamics methods.
Author : Society of Chemical Industry (Great Britain)
Publisher :
ISBN 13 :
Total Pages : 1558 pages
Book Rating : 4.U/5 (183 download)
Download or read book Journal of the Society of Chemical Industry written by Society of Chemical Industry (Great Britain) and published by . This book was released on 1915 with total page 1558 pages. Available in PDF, EPUB and Kindle. Book excerpt:
