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Molecular Structure

Molecular Structure Author Norman L. Allinger
ISBN-10 9781118043523
Release 2010-12-15
Pages 356
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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.



Computational Chemistry

Computational Chemistry Author Errol G. Lewars
ISBN-10 9783319309163
Release 2016-09-20
Pages 728
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This is the third edition of the successful text-reference book that covers computational chemistry. It features changes to the presentation of key concepts and includes revised and new material with several expanded exercises at various levels such as 'harder questions' for those ready to be tested in greater depth - this aspect is absent from other textbooks in the field. Although introductory and assuming no prior knowledge of computational chemistry, it covers the essential aspects of the subject. There are several introductory textbooks on computational chemistry; this one is (as in its previous editions) a unique textbook in the field with copious exercises (and questions) and solutions with discussions. Noteworthy is the fact that it is the only book at the introductory level that shows in detail yet clearly how matrices are used in one important aspect of computational chemistry. It also serves as an essential guide for researchers, and as a reference book. div“/div>



Finite Element Modeling of Nanotube Structures

Finite Element Modeling of Nanotube Structures Author Mokhtar Awang
ISBN-10 9783319031972
Release 2015-10-24
Pages 212
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This book presents a new approach to modeling carbon structures such as graphene and carbon nanotubes using finite element methods, and addresses the latest advances in numerical studies for these materials. Based on the available findings, the book develops an effective finite element approach for modeling the structure and the deformation of grapheme-based materials. Further, modeling processing for single-walled and multi-walled carbon nanotubes is demonstrated in detail.



Handbook of Computational Chemistry

Handbook of Computational Chemistry Author Jerzy Leszczynski
ISBN-10 9789400707108
Release 2011-12-01
Pages 1427
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This handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.



The Properties of Energetic Materials

The Properties of Energetic Materials Author Mohammad Hossein Keshavarz
ISBN-10 9783110521887
Release 2017-11-20
Pages 207
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For a chemist who is concerned with the synthesis of new energetic compounds, it is essential to be able to assess physical and thermodynamic properties, as well as the sensitivity, of possible new energetic compounds before synthesis is attempted. Various approaches have been developed to predict important aspects of the physical and thermodynamic properties of energetic materials including (but not limited to): crystal density, heat of formation, melting point, enthalpy of fusion and enthalpy of sublimation of an organic energetic compound. Since an organic energetic material consists of metastable molecules capable of undergoing very rapid and highly exothermic reactions, many methods have been developed to estimate the sensitivity of an energetic compound with respect to detonationcausing external stimuli such as heat, friction, impact, shock and electrostatic discharge. This book introduces these methods and demonstrates those methods which can be easily applied.



Molecular Modelling for Beginners

Molecular Modelling for Beginners Author Alan Hinchliffe
ISBN-10 9781119964810
Release 2011-08-17
Pages 428
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A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.



Molecular Geometry

Molecular Geometry Author Alison Rodger
ISBN-10 9781483106038
Release 2014-05-16
Pages 202
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Molecular Geometry discusses topics relevant to the arrangement of atoms. The book is comprised of seven chapters that tackle several areas of molecular geometry. Chapter 1 reviews the definition and determination of molecular geometry, while Chapter 2 discusses the unified view of stereochemistry and stereochemical changes. Chapter 3 covers the geometry of molecules of second row atoms, and Chapter 4 deals with the main group elements beyond the second row. The book also talks about the complexes of transition metals and f-block elements, and then covers the organometallic compounds and transition metal clusters. The last chapter tackles the consequences of small, local variations in geometry. The text will be of great use to chemists who primarily deal with the properties of molecules and atoms.



Topics in current chemistry

Topics in current chemistry Author
ISBN-10 UCSC:32106020950785
Release 1970
Pages
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Topics in current chemistry has been writing in one form or another for most of life. You can find so many inspiration from Topics in current chemistry also informative, and entertaining. Click DOWNLOAD or Read Online button to get full Topics in current chemistry book for free.



Modern Methods for Theoretical Physical Chemistry of Biopolymers

Modern Methods for Theoretical Physical Chemistry of Biopolymers Author Evgeni Starikov
ISBN-10 0080461018
Release 2011-08-11
Pages 604
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Modern Methods for Theoretical Physical Chemistry of Biopolymers provides an interesting selection of contributions from an international team of researchers in theoretical chemistry. This book is extremely useful for tackling the complicated scientific problems connected with biopolymers' physics and chemistry. The applications of both the classical molecular-mechanical and molecular-dynamical methods and the quantum chemical methods needed for bridging the gap to structural and dynamical properties dependent on electron dynamics are explained. Also included are ways to deal with complex problems when all three approaches need to be considered at the same time. The book gives a rich spectrum of applications: from theoretical considerations of how ATP is produced and used as ‘energy currency’ in the living cell, to the effects of subtle solvent influence on properties of biopolymers and how structural changes in DNA during single-molecule manipulation may be interpreted. · Presents modern successes and trends in theoretical physical chemistry/chemical physics of biopolymers · Topics covered are of relevant importance to rapidly developing areas in science such as nanotechnology and molecular medicine · Quality selection of contributions from renowned scientists in the field



Jet Spectroscopy and Molecular Dynamics

Jet Spectroscopy and Molecular Dynamics Author J.M. Hollas
ISBN-10 0751400351
Release 1994-12-31
Pages 446
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Recent years have seen an explosion in the volume of work carried out using supersonic jets of molecules following the discovery that the technique could provide information on structure and dynamics of a very high quality otherwise impossible to obtain. Written and edited by a first class team of authors, acknowledged world leaders in their subjects, this book describes applications in detail along with analysis of data recorded and background theory. Physical chemists and chemical physicists will find this unique book an essential concentrated source of information and reference.



Exploring QSAR Fundamentals and applications in chemistry and biology

Exploring QSAR     Fundamentals and applications in chemistry and biology Author Corwin Hansch
ISBN-10 UOM:39015040407986
Release 1995
Pages 580
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This two-volume set investigates the interaction of organic compounds with various forms of life, including macromolecules, enzymes, and organelles. It provides an introduction to the Hammett equation and its applications, as well as a discussion of the design of bioactive compounds. Volume 2 includes extensive tables of approximately 17,000 partition coefficients from octanol-water and a comprehensive listing of electronic and steric parameters in the design and study of bioactive organic compounds.



Electrons Atoms and Molecules in Inorganic Chemistry

Electrons  Atoms  and Molecules in Inorganic Chemistry Author Joseph J. Stephanos
ISBN-10 9780128110492
Release 2017-06-01
Pages 762
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Electrons, Atoms, and Molecules in Inorganic Chemistry: A Worked Examples Approach builds from fundamental units into molecules, to provide the reader with a full understanding of inorganic chemistry concepts through worked examples and full color illustrations. The book uniquely discusses failures as well as research success stories. Worked problems include a variety of types of chemical and physical data, illustrating the interdependence of issues. This text contains a bibliography providing access to important review articles and papers of relevance, as well as summaries of leading articles and reviews at the end of each chapter so interested readers can readily consult the original literature. Suitable as a professional reference for researchers in a variety of fields, as well as course use and self-study. The book offers valuable information to fill an important gap in the field. Incorporates questions and answers to assist readers in understanding a variety of problem types Includes detailed explanations and developed practical approaches for solving real chemical problems Includes a range of example levels, from classic and simple for basic concepts to complex questions for more sophisticated topics Covers the full range of topics in inorganic chemistry: electrons and wave-particle duality, electrons in atoms, chemical binding, molecular symmetry, theories of bonding, valence bond theory, VSEPR theory, orbital hybridization, molecular orbital theory, crystal field theory, ligand field theory, electronic spectroscopy, vibrational and rotational spectroscopy



Medicinal Chemistry

Medicinal Chemistry Author Thomas Nogrady
ISBN-10 9780190282967
Release 2005-08-11
Pages
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Fully updated and rewritten by a basic scientist who is also a practicing physician, the third edition of this popular textbook remains comprehensive, authoritative and readable. Taking a receptor-based, target-centered approach, it presents the concepts central to the study of drug action in a logical, mechanistic way grounded on molecular and principles. Students of pharmacy, chemistry and pharmacology, as well as researchers interested in a better understanding of drug design, will find this book an invaluable resource. Starting with an overview of basic principles, Medicinal Chemistry examines the properties of drug molecules, the characteristics of drug receptors, and the nature of drug-receptor interactions. Then it systematically examines the various families of receptors involved in human disease and drug design. The first three classes of receptors are related to endogenous molecules: neurotransmitters, hormones and immunomodulators. Next, receptors associated with cellular organelles (mitochondria, cell nucleus), endogenous macromolecules (membrane proteins, cytoplasmic enzymes) and pathogens (viruses, bacteria) are examined. Through this evaluation of receptors, all the main types of human disease and all major categories of drugs are considered. There have been many changes in the third edition, including a new chapter on the immune system. Because of their increasingly prominent role in drug discovery, molecular modeling techniques, high throughput screening, neuropharmacology and genetics/genomics are given much more attention. The chapter on hormonal therapies has been thoroughly updated and re-organized. Emerging enzyme targets in drug design (e.g. kinases, caspases) are discussed, and recent information on voltage-gated and ligand-gated ion channels has been incorporated. The sections on antihypertensive, antiviral, antibacterial, anti-inflammatory, antiarrhythmic, and anticancer drugs, as well as treatments for hyperlipidemia and peptic ulcer, have been substantially expanded. One new feature will enhance the book's appeal to all readers: clinical-molecular interface sections that facilitate understanding of the treatment of human disease at a molecular level.



A Guide to Molecular Mechanics and Quantum Chemical Calculations

A Guide to Molecular Mechanics and Quantum Chemical Calculations Author Warren J. Hehre
ISBN-10 189066118X
Release 2003
Pages 796
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A Guide to Molecular Mechanics and Quantum Chemical Calculations has been writing in one form or another for most of life. You can find so many inspiration from A Guide to Molecular Mechanics and Quantum Chemical Calculations also informative, and entertaining. Click DOWNLOAD or Read Online button to get full A Guide to Molecular Mechanics and Quantum Chemical Calculations book for free.



Fundamentals of Quantum Chemistry

Fundamentals of Quantum Chemistry Author Michael P. Mueller
ISBN-10 9780306475665
Release 2007-05-08
Pages 265
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As quantum theory enters its second century, it is fitting to examine just how far it has come as a tool for the chemist. Beginning with Max Planck’s agonizing conclusion in 1900 that linked energy emission in discreet bundles to the resultant black-body radiation curve, a body of knowledge has developed with profound consequences in our ability to understand nature. In the early years, quantum theory was the providence of physicists and certain breeds of physical chemists. While physicists honed and refined the theory and studied atoms and their component systems, physical chemists began the foray into the study of larger, molecular systems. Quantum theory predictions of these systems were first verified through experimental spectroscopic studies in the electromagnetic spectrum (microwave, infrared and ultraviolet/visible), and, later, by nuclear magnetic resonance (NMR) spectroscopy. Over two generations these studies were hampered by two major drawbacks: lack of resolution of spectroscopic data, and the complexity of calculations. This powerful theory that promised understanding of the fundamental nature of molecules faced formidable challenges. The following example may put things in perspective for today’s chemistry faculty, college seniors or graduate students: As little as 40 years ago, force field calculations on a molecule as simple as ketene was a four to five year dissertation project.



Zeitschrift F r Kristallographie

Zeitschrift F  r Kristallographie Author
ISBN-10 UOM:39015051253980
Release 2000
Pages
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Zeitschrift F r Kristallographie has been writing in one form or another for most of life. You can find so many inspiration from Zeitschrift F r Kristallographie also informative, and entertaining. Click DOWNLOAD or Read Online button to get full Zeitschrift F r Kristallographie book for free.



Los Alamos science

Los Alamos science Author Los Alamos National Laboratory
ISBN-10 UOM:39015023871331
Release 1990
Pages
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Los Alamos science has been writing in one form or another for most of life. You can find so many inspiration from Los Alamos science also informative, and entertaining. Click DOWNLOAD or Read Online button to get full Los Alamos science book for free.