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Author: Alan Hinchliffe Publisher: Royal Society of Chemistry ISBN: 1847553311 Category : Science Languages : en Pages : 525
Book Description
Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.
Author: Alan Hinchliffe Publisher: Royal Society of Chemistry ISBN: 1847553311 Category : Science Languages : en Pages : 525
Book Description
Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves of major developments in the area. Specialist Periodical Reports provide systematic and detailed review coverage in major areas of chemical research. Compiled by teams of leading authorities in the relevant subject areas, the series creates a unique service for the active research chemist, with regular, in-depth accounts of progress in particular fields of chemistry. Subject coverage within different volumes of a given title is similar and publication is on an annual or biennial basis. Current subject areas covered are Amino Acids, Peptides and Proteins, Carbohydrate Chemistry, Catalysis, Chemical Modelling. Applications and Theory, Electron Paramagnetic Resonance, Nuclear Magnetic Resonance, Organometallic Chemistry. Organophosphorus Chemistry, Photochemistry and Spectroscopic Properties of Inorganic and Organometallic Compounds. From time to time, the series has altered according to the fluctuating degrees of activity in the various fields, but these volumes remain a superb reference point for researchers.
Author: Remi Chauvin Publisher: Springer ISBN: 3319290223 Category : Science Languages : en Pages : 582
Book Description
This is the first edited volume that features two important frameworks, Hückel and quantum chemical topological analyses. The contributors, which include an array of academics of international distinction, describe recent applications of such topological methods to various fields and topics that provide the reader with the current state-of-the-art and give a flavour of the wide range of their potentialities.
Author: George C. Brumlik Publisher: Prentice Hall ISBN: 9780139317002 Category : Molecular orbitals Languages : en Pages : 0
Book Description
For courses in Chemistry. In 1965, George Brumlik developed the first molecular model set, Framework Molecular Models, for the sophomore student of Organic Chemistry. It proved to be the model set of choice for thousands of professors over a span of twenty-five years, and still remains popular. Now, with the introduction of the Universal Molecular Models, Dr. Brumlik has developed a sophomore-level set that once again is a first. No other model on the market today demonstrates the framework of a molecule, the space filling capacity of a molecule, and molecular orbitals. In addition, the set is more scientifically accurate than anything currently available in a student price range. This scientifically accurate molecular model set demonstrates the framework of a molecule, the space-filling capacity of a molecule, and molecular orbitals. Effeciently designed and constructed, the UMM set is fully interchangeable with the FMM set and features color-coded atomic valence spheres and connectors, allowing students to represent all molecules having up to 12 atoms in their valence shells.
Author: Ágnes Szabados Publisher: Springer ISBN: 3662498251 Category : Science Languages : en Pages : 259
Book Description
In this Festschrift dedicated to the 60th birthday of Péter R. Surján, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format, as well as a special electronic edition. This volume provides valuable content for all researchers in theoretical chemistry and will especially benefit those research groups and libraries with limited access to the journal.
Author: Samuel J. Ling Publisher: ISBN: 9789888407613 Category : Science Languages : en Pages : 818
Book Description
University Physics is designed for the two- or three-semester calculus-based physics course. The text has been developed to meet the scope and sequence of most university physics courses and provides a foundation for a career in mathematics, science, or engineering. The book provides an important opportunity for students to learn the core concepts of physics and understand how those concepts apply to their lives and to the world around them. Due to the comprehensive nature of the material, we are offering the book in three volumes for flexibility and efficiency. Coverage and Scope Our University Physics textbook adheres to the scope and sequence of most two- and three-semester physics courses nationwide. We have worked to make physics interesting and accessible to students while maintaining the mathematical rigor inherent in the subject. With this objective in mind, the content of this textbook has been developed and arranged to provide a logical progression from fundamental to more advanced concepts, building upon what students have already learned and emphasizing connections between topics and between theory and applications. The goal of each section is to enable students not just to recognize concepts, but to work with them in ways that will be useful in later courses and future careers. The organization and pedagogical features were developed and vetted with feedback from science educators dedicated to the project. VOLUME II Unit 1: Thermodynamics Chapter 1: Temperature and Heat Chapter 2: The Kinetic Theory of Gases Chapter 3: The First Law of Thermodynamics Chapter 4: The Second Law of Thermodynamics Unit 2: Electricity and Magnetism Chapter 5: Electric Charges and Fields Chapter 6: Gauss's Law Chapter 7: Electric Potential Chapter 8: Capacitance Chapter 9: Current and Resistance Chapter 10: Direct-Current Circuits Chapter 11: Magnetic Forces and Fields Chapter 12: Sources of Magnetic Fields Chapter 13: Electromagnetic Induction Chapter 14: Inductance Chapter 15: Alternating-Current Circuits Chapter 16: Electromagnetic Waves
Author: Klaus Lucas Publisher: Cambridge University Press ISBN: 1139462202 Category : Technology & Engineering Languages : en Pages : 407
Book Description
This book presents the development of modern molecular models for fluids from the interdisciplinary fundamentals of classical and statistical mechanics, of electrodynamics and of quantum mechanics. The concepts and working equations of the various fields are briefly derived and illustrated in the context of understanding the properties of molecular systems. Special emphasis is devoted to the quantum mechanical basis, since this is used throughout in the calculation of the molecular energy of a system. The book is application oriented. It stresses those elements that are essential for practical model development. The fundamentals are then used to derive models for various types of applications. Finally, equation of state models are presented based on quantum chemically based models for the intermolecular potential energy and perturbation theory. The book is suited for graduate courses in chemical and mechanical engineering, physics and chemistry, but may also, by proper selection, be found useful on the undergraduate level.
Author: Kunal Roy Publisher: Springer ISBN: 3319172816 Category : Science Languages : en Pages : 129
Book Description
This brief goes back to basics and describes the Quantitative structure-activity/property relationships (QSARs/QSPRs) that represent predictive models derived from the application of statistical tools correlating biological activity (including therapeutic and toxic) and properties of chemicals (drugs/toxicants/environmental pollutants) with descriptors representative of molecular structure and/or properties. It explains how the sub-discipline of Cheminformatics is used for many applications such as risk assessment, toxicity prediction, property prediction and regulatory decisions apart from drug discovery and lead optimization. The authors also present, in basic terms, how QSARs and related chemometric tools are extensively involved in medicinal chemistry, environmental chemistry and agricultural chemistry for ranking of potential compounds and prioritizing experiments. At present, there is no standard or introductory publication available that introduces this important topic to students of chemistry and pharmacy. With this in mind, the authors have carefully compiled this brief in order to provide a thorough and painless introduction to the fundamental concepts of QSAR/QSPR modelling. The brief is aimed at novice readers.
Author: Gisbert Schneider Publisher: John Wiley & Sons ISBN: 3527677038 Category : Medical Languages : en Pages : 540
Book Description
Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic-chemical drugs to peptides, Proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules. A leader in the field and one of the pioneers of this young discipline has assembled here the most prominent experts from across the world to provide first-hand knowledge. While most of their methods and examples come from the area of pharmaceutical discovery and development, the approaches are equally applicable for chemical probes and diagnostics, pesticides, and any other molecule designed to interact with a biological system. Numerous images and screenshots illustrate the many examples and method descriptions. With its broad and balanced coverage, this will be the firststop resource not only for medicinal chemists, biochemists and biotechnologists, but equally for bioinformaticians and molecular designers for many years to come. From the content: * Reaction-driven de novo design * Adaptive methods in molecular design * Design of ligands against multitarget profiles * Free energy methods in ligand design * Fragment-based de novo design * Automated design of focused and target family-oriented compound libraries * Molecular de novo design by nature-inspired computing * 3D QSAR approaches to de novo drug design * Bioisosteres in de novo design * De novo design of peptides, proteins and nucleic acid structures, including RNA aptamers and many more.
Author: Japan Association for Chemical Innovation Publisher: Springer ISBN: 9811008159 Category : Science Languages : en Pages : 391
Book Description
This book is the first to introduce a mesoscale polymer simulation system called OCTA. With its name derived from "Open Computational Tool for Advanced material technology," OCTA is a unique software product, available without charge, that was developed in a project funded by Japanese government. OCTA contains a series of simulation programs focused on mesoscale simulation of the soft matter COGNAC, SUSHI, PASTA, NAPLES, MUFFIN, and KAPSEL. When mesoscale polymer simulation is performed, one may encounter many difficulties that this book will help to overcome. The book not only introduces the theoretical background and functions of each simulation engine, it also provides many examples of the practical applications of the OCTA system. Those examples include predicting mechanical properties of plastic and rubber, morphology formation of polymer blends and composites, the micelle structure of surfactants, and optical properties of polymer films. This volume is strongly recommended as a valuable resource for both academic and industrial researchers who work in polymer simulation.
Author: Alan Hinchliffe
Author: Alan Hinchliffe
Author: 
Author: Remi Chauvin
Author: George C. Brumlik
Author: Ágnes Szabados
Author: Samuel J. Ling
Author: Klaus Lucas
Author: Kunal Roy
Author: Gisbert Schneider
Author: Japan Association for Chemical Innovation