Modeling Of Molecular Properties

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Modeling of Molecular Properties

Peter Comba
Modeling of Molecular Properties Book PDF

Author : Peter Comba
Publisher : John Wiley & Sons
Page : 515 pages
File Size : 46,7 Mb
Release : 2011-10-05
Category : Science
ISBN : 9783527636419

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Modeling of Molecular Properties by Peter Comba Pdf

Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.

Principles and Practices of Molecular Properties

Patrick Norman,Kenneth Ruud,Trond Saue
Principles and Practices of Molecular Properties Book PDF

Author : Patrick Norman,Kenneth Ruud,Trond Saue
Publisher : John Wiley & Sons
Page : 480 pages
File Size : 49,5 Mb
Release : 2018-01-15
Category : Technology & Engineering
ISBN : 9781118794814

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Principles and Practices of Molecular Properties by Patrick Norman,Kenneth Ruud,Trond Saue Pdf

A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.

Principles and Practices of Molecular Properties

Patrick Norman,Kenneth Ruud,Trond Saue
Principles and Practices of Molecular Properties Book PDF

Author : Patrick Norman,Kenneth Ruud,Trond Saue
Publisher : John Wiley & Sons
Page : 482 pages
File Size : 43,7 Mb
Release : 2018-03-19
Category : Technology & Engineering
ISBN : 9780470725627

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Principles and Practices of Molecular Properties by Patrick Norman,Kenneth Ruud,Trond Saue Pdf

A comprehensive yet accessible exploration of quantum chemical methods for the determination of molecular properties of spectroscopic relevance Molecular properties can be probed both through experiment and simulation. This book bridges these two worlds, connecting the experimentalist's macroscopic view of responses of the electromagnetic field to the theoretician’s microscopic description of the molecular responses. Comprehensive in scope, it also offers conceptual illustrations of molecular response theory by means of time-dependent simulations of simple systems. This important resource in physical chemistry offers: A journey in electrodynamics from the molecular microscopic perspective to the conventional macroscopic viewpoint The construction of Hamiltonians that are appropriate for the quantum mechanical description of molecular properties Time- and frequency-domain perspectives of light–matter interactions and molecular responses of both electrons and nuclei An introduction to approximate state response theory that serves as an everyday tool for computational chemists A unified presentation of prominent molecular properties Principles and Practices of Molecular Properties: Theory, Modeling and Simulations is written by noted experts in the field. It is a guide for graduate students, postdoctoral researchers and professionals in academia and industry alike, providing a set of keys to the research literature.

Molecular Modeling Basics

Jan H. Jensen
Molecular Modeling Basics Book PDF

Author : Jan H. Jensen
Publisher : CRC Press
Page : 192 pages
File Size : 53,7 Mb
Release : 2010-04-26
Category : Science
ISBN : 9781420075274

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Molecular Modeling Basics by Jan H. Jensen Pdf

Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand

Molecular Materials with Specific Interactions - Modeling and Design

W. Andrzej Sokalski
Molecular Materials with Specific Interactions Modeling and Design Book PDF

Author : W. Andrzej Sokalski
Publisher : Springer Science & Business Media
Page : 597 pages
File Size : 54,5 Mb
Release : 2007-05-06
Category : Science
ISBN : 9781402053726

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Molecular Materials with Specific Interactions - Modeling and Design by W. Andrzej Sokalski Pdf

Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.

Fundamental Principles of Molecular Modeling

Anton Amann,Jan C.A. Boeyens,W. Gans
Fundamental Principles of Molecular Modeling Book PDF

Author : Anton Amann,Jan C.A. Boeyens,W. Gans
Publisher : Springer Science & Business Media
Page : 247 pages
File Size : 49,5 Mb
Release : 2013-06-29
Category : Science
ISBN : 9781489902122

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Fundamental Principles of Molecular Modeling by Anton Amann,Jan C.A. Boeyens,W. Gans Pdf

Molecular similarity has always been an important conceptual tool of chemists, yet systematic approaches to molecular similarity problems have only recently been recognized as a major contributor to our understanding of molecular properties. Advanced approaches to molecular similarity analysis have their foundation in quantum similarity measures, and are important direct or indirect contributors to some of the predictive theoretical, computational, and also experimental methods of modern chemistry. This volume provides a survey of the foundations and the contemporary mathematical and computational methodologies of molecular similarity approaches, where special emphasis is given to applications of similarity studies to a range of practical and industrially significant fields, such as pharmaceutical drug design. The authors of individual chapters are leading experts in various sub-fields of molecular similarity analysis and the related fundamental theoretical chemistry topics, as well as the relevant computational and experimental methodologies. Whereas in each chapter the emphasis is placed on a different area, nevertheless, the overall coverage and the wide scope of the book provides the reader with a general yet sufficiently detailed description that may serve as a good starting point for new studies and applications of molecular similarity approaches. The editors of this volume are grateful to the authors for their contributions, and hope that the readers will find this book a useful and motivating source of information in the rapidly growing field of molecular similarity analysis.

Molecular Modeling of Polymer Structures and Properties

Bruce R. Gelin
Molecular Modeling of Polymer Structures and Properties Book PDF

Author : Bruce R. Gelin
Publisher : Hanser Gardner Publications
Page : 168 pages
File Size : 46,9 Mb
Release : 1994-01-01
Category : Computers
ISBN : 1569901252

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Molecular Modeling of Polymer Structures and Properties by Bruce R. Gelin Pdf

This book provides an introduction to the techniques of molecular modeling and simulation with practical examples.

Computer-Aided Molecular Design

Jean-Pierre Doucet,Jacques Weber
Computer Aided Molecular Design Book PDF

Author : Jean-Pierre Doucet,Jacques Weber
Publisher : Elsevier
Page : 487 pages
File Size : 43,9 Mb
Release : 1996-03-05
Category : Computers
ISBN : 0080529747

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Computer-Aided Molecular Design by Jean-Pierre Doucet,Jacques Weber Pdf

The computer-aided design of novel molecular systems has undoubtedly reached the stage of a mature discipline offering a broad range of tools available to virtually any chemist. However, there are few books coveringmost of these techniques in a single volume and using a language which may generally be understood by students or chemists with a limited knowledge of theoretical chemistry. The purpose of this book is precisely to review, in such a language, both methodological aspects and important applications of computer-aided molecular design (CAMD), with a special emphasis on drug design and protein modeling. Using numerous examples ranging from molecular models to shapes, surfaces, and volumes, Computer-Aided Molecular Design provides coverage of the role molecular graphics play in CAMD. The text also treats the very notion of the structure of molecular systems by presenting both the various experimental techniques giving access to it and the most common model builders based on force fields. Separate chapters are devoted to other important topics in CAMD, such as Monte Carlo and molecular dynamics simulations; most common quantum chemical methods; derivation and visualization of molecular properties; and molecular similarity. Finally, strategies used in protein modeling and drug design, such as receptor mapping and the pharmacophore approach, are presented and illustrated by several examples. The book is addressed to students and researchers who wish to enter this new exciting field of molecular sciences, but also practitioners in CAMD as a comprehensive source of refreshing information in their field. Key Features * Presents a comprehensive introduction to computer-aided molecular design * Describes applications of CAMD through the use of numerous examples * Emphasizes strategies used in protein modeling and drug design * Includes separate chapters devoted to other important topics in CAMD, such as: * Monte Carlo and molecular dynamics simulations * Common quantum chemical methods * Derivation and visualization of molecular properties * Molecular similarity

Molecular Modeling Techniques In Material Sciences

Jörg-Rüdiger Hill,Lalitha Subramanian,Amitesh Maiti
Molecular Modeling Techniques In Material Sciences Book PDF

Author : Jörg-Rüdiger Hill,Lalitha Subramanian,Amitesh Maiti
Publisher : CRC Press
Page : 328 pages
File Size : 47,8 Mb
Release : 2005-03-30
Category : Science
ISBN : 0824724194

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Molecular Modeling Techniques In Material Sciences by Jörg-Rüdiger Hill,Lalitha Subramanian,Amitesh Maiti Pdf

Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.

Pauling's Legacy

Z.B. Maksic,W.J. Orville-Thomas
Pauling s Legacy Book PDF

Author : Z.B. Maksic,W.J. Orville-Thomas
Publisher : Elsevier
Page : 759 pages
File Size : 55,7 Mb
Release : 1999-03-31
Category : Science
ISBN : 0080538525

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Pauling's Legacy by Z.B. Maksic,W.J. Orville-Thomas Pdf

Theory and experiment in chemistry today provide a wealth of data, but such data have no meaning unless they are correctly interpreted by sound and transparent physical models. Linus Pauling was a grandmaster in the modelling of molecular properties. Indeed, many of his models have served chemistry for decades and that has been his lasting legacy for chemists all over the world. The aim of this book is to put such simple models into the language of modern quantum chemistry, thus providing a deeper justification for many of Pauling's ideas and concepts. However, it should be stressed that many contributions to this work, written by some of the world's most prominent theoretical chemists, do not merely follow Pauling's footprints. By taking his example, they made bold leaps forward to overcome the limitations of the old models, thereby opening new scientific vistas. This book is an important contribution to the chemical literature. It is an almost obligatory textbook for postgraduate students and postdoctoral researchers in physical chemistry, chemical physics and advanced physical organic chemistry.

Applying Molecular and Materials Modeling

Phillip R. Westmoreland,Peter A. Kollman,Anne M. Chaka,Peter T. Cummings,Keiji Morokuma,Matthew Neurock,Ellen B. Stechel,Priya Vashishta
Applying Molecular and Materials Modeling Book PDF

Author : Phillip R. Westmoreland,Peter A. Kollman,Anne M. Chaka,Peter T. Cummings,Keiji Morokuma,Matthew Neurock,Ellen B. Stechel,Priya Vashishta
Publisher : Springer Science & Business Media
Page : 596 pages
File Size : 42,6 Mb
Release : 2013-04-17
Category : Science
ISBN : 9789401707657

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Applying Molecular and Materials Modeling by Phillip R. Westmoreland,Peter A. Kollman,Anne M. Chaka,Peter T. Cummings,Keiji Morokuma,Matthew Neurock,Ellen B. Stechel,Priya Vashishta Pdf

Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.

Molecular Modelling for Beginners

Alan Hinchliffe
Molecular Modelling for Beginners Book PDF

Author : Alan Hinchliffe
Publisher : John Wiley & Sons
Page : 436 pages
File Size : 47,7 Mb
Release : 2003-09-26
Category : Medical
ISBN : 0470843101

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Molecular Modelling for Beginners by Alan Hinchliffe Pdf

Eletric Charges and Their Properties. The Forces Between Molecules. Balls on Springs. Molecular Mechanics. The Molecular Potential Energy Surface. A Molecular Mechanics Calculation. Quick Guide to Statical Thermodynamics. Molecular Dynamics. Monte Carlo. Introduction to Quantum Modelling. Quantum Gases. One-Electron Atoms. The Orbital Model. Simple Molecules. The HF-LCAO Model. HF-LCAO Examples. Semi-Empirical Models. Electron Correlation. Destiny Functional Theory and the Kohn-Sham LCAO Equations. Miscellany.

Energetic Materials

Anonim
Energetic Materials Book PDF

Author : Anonim
Publisher : Elsevier
Page : 487 pages
File Size : 41,7 Mb
Release : 2003-11-25
Category : Business & Economics
ISBN : 9780080530901

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Energetic Materials by Anonim Pdf

This volume provides an overview of current research and recent advances in the area of energetic materials, focusing on decomposition, crystal and molecular properties. The contents and format reflect the fact that theory, experiment and computation are closely linked in this field. Since chemical decomposition is of fundamental importance in energetic performance, this volume begins with a survey of the decomposition processes of a variety of energetic compounds. This is followed by detailed studies of certain compounds and specific mechanisms, such as nitro/aci-nitro tautomerism. Chapter 6 covers the transition from decomposition to crystal properties, with molecular dynamics being the primary analytical tool. The next several chapters deal with different aspects of the crystalline state, again moving from the general to particular. There is also a discussion of methods for computing gas, liquid and solid phase heats of formation. Finally, the last portion of this volume looks at the potential of high-nitrogen molecules as energetic systems; this has been of considerable interest in recent years.Overall, this volume illustrates the progress that has been made in the field of energetic materials and some of the areas of current activity. It also indicates the challenges involved in characterizing and understanding the properties and behaviour of these compounds. The work is a unique state-of-the-art treatment of the subject, written by pre-eminent researchers in the field. - Overall emphasis is on theory and computation, presented in the context of relevant experimental work- Presents a unique state-of-the-art treatment of the subject- Contributors are preeminent researchers in the field

Foundations of Molecular Modeling and Simulation

Edward J. Maginn,Jeffrey Errington
Foundations of Molecular Modeling and Simulation Book PDF

Author : Edward J. Maginn,Jeffrey Errington
Publisher : Springer Nature
Page : 228 pages
File Size : 46,7 Mb
Release : 2021-03-25
Category : Science
ISBN : 9789813366398

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Foundations of Molecular Modeling and Simulation by Edward J. Maginn,Jeffrey Errington Pdf

This highly informative and carefully presented book comprises select proceedings of Foundation for Molecular Modelling and Simulation (FOMMS 2018). The contents are written by invited speakers centered on the theme Innovation for Complex Systems. It showcases new developments and applications of computational quantum chemistry, statistical mechanics, molecular simulation and theory, and continuum and engineering process simulation. This volume will serve as a useful reference to researchers, academicians and practitioners alike.

Molecular Simulation Methods for Predicting Polymer Properties

Vassilios Galiatsatos
Molecular Simulation Methods for Predicting Polymer Properties Book PDF

Author : Vassilios Galiatsatos
Publisher : John Wiley & Sons
Page : 325 pages
File Size : 41,6 Mb
Release : 2005-02-03
Category : Science
ISBN : 9780471464815

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Molecular Simulation Methods for Predicting Polymer Properties by Vassilios Galiatsatos Pdf

Among the thousands of synthesized polymers, new polymeric substances and materials with new, often unusual, properties often arise. Consequently, this presents a problem in determining the physical properties of polymers, and thus makes it difficult to ascertain how to synthesize polymers with desired properties. This book discusses what molecular modelling can do to predict the properties of realistic polymer systems. Organized by property, each chapter will address the methods one may use to study the particular system. * Focuses on polymer properties rather than methods, making it more accessible to the average scientist/engineer * All important polymers will be covered, such as amorphous polymers, semicrystalline polymers, elastomers, emulsions, polymer interfaces and surfaces * Chapters contributed by experts in the field * Discusses current commercial software used in molecular simulation