Theoretical Aspects And Computer Modeling Of The Molecular Solid State

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Theoretical Aspects and Computer Modeling of the Molecular Solid State

Angelo Gavezzotti
Theoretical Aspects and Computer Modeling of the Molecular Solid State Book PDF

Author : Angelo Gavezzotti
Publisher : John Wiley & Sons
Page : 256 pages
File Size : 43,9 Mb
Release : 1997-03-06
Category : Computers
ISBN : UOM:39015041013817

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Theoretical Aspects and Computer Modeling of the Molecular Solid State by Angelo Gavezzotti Pdf

The theoretical aspects of crystal packing, the study of the nature and magnitude of the forces that hold molecules together in organic crystals, and of the most favourable arrangements of molecules in crystals are dealt with in this book. After an introductory chapter on the definition and relevance of symmetry in crystal packing, a chapter deals with the physical foundations of weak intermolecular forces and with their simulation by quantum chemical methods. Subsequently, the relationships between crystal structure and crystal thermodynamics are described using empirical intermolecular potentials to bridge the gap by computer modelling.

Current Challenges on Large Supramolecular Assemblies

Georges Tsoucaris
Current Challenges on Large Supramolecular Assemblies Book PDF

Author : Georges Tsoucaris
Publisher : Springer Science & Business Media
Page : 421 pages
File Size : 53,5 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401152846

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Current Challenges on Large Supramolecular Assemblies by Georges Tsoucaris Pdf

The objectives of the ARW were: - identifying areas and highlighting approaches by which large Supramolecular (SM) Assemblies can be synthesised - reviewing and combining methods to characterise and analyse such assemblies. The first part of the ARW is devoted to reviewing synthetic achievements in recent years for several families of SM compounds, and to bringing out principles for crystal structure design, including novel quantum mechanical methods. Synthesis pertains both to the chemical synthesis of components for SM assembly, and to the subsequent assembly process based on complementarity and non-covalent interactions. The elaboration of multiple recognition "algorithms" concurrently employed (for instance, 1t-1t and hydrogen bonds) has recently reached a high degree of sophistication in the sequence: Molecules -7 Supermolecule -7 SM array -7 Crystal or Conglomerate Novel Large Assemblies comprise synthetic entities with molecular weight as high as 15000, and hybrid SM assemblies between synthetic molecules and DNA. Further developments are foreseen at a higher level of organisation, such as between supermolecules or with electromagnetic fields in photochemical processes. Creation of 2D Assemblies is now a powerful tool for creation and study of SM interactions. Moreover, much is to be learned in going from 2D to 3D assemblies in crystal growth and other forms of organisation such as micelles or liquid crystals. On the other hand, crystal engineering based on Molecular Recognition in the Crystal State leads to novel 2D assemblies occurring within predesigned crystal structures (hydrophobic organic clays or nanoporous networks).

Computational Pharmaceutical Solid State Chemistry

Yuriy A. Abramov
Computational Pharmaceutical Solid State Chemistry Book PDF

Author : Yuriy A. Abramov
Publisher : John Wiley & Sons
Page : 450 pages
File Size : 50,5 Mb
Release : 2016-04-18
Category : Science
ISBN : 9781118700747

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Computational Pharmaceutical Solid State Chemistry by Yuriy A. Abramov Pdf

This book is the first to combine computational material science and modeling of molecular solid states for pharmaceutical industry applications. • Provides descriptive and applied state-of-the-art computational approaches and workflows to guide pharmaceutical solid state chemistry experiments and to support/troubleshoot API solid state selection • Includes real industrial case examples related to application of modeling methods in problem solving • Useful as a supplementary reference/text for undergraduate, graduate and postgraduate students in computational chemistry, pharmaceutical and biotech sciences, and materials science

Solid State Characterization of Pharmaceuticals

Richard A. Storey,Ingvar Ymén
Solid State Characterization of Pharmaceuticals Book PDF

Author : Richard A. Storey,Ingvar Ymén
Publisher : John Wiley & Sons
Page : 557 pages
File Size : 47,8 Mb
Release : 2011-03-31
Category : Science
ISBN : 9781119970170

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Solid State Characterization of Pharmaceuticals by Richard A. Storey,Ingvar Ymén Pdf

The field of solid state characterization is central to the pharmaceutical industry, as drug products are, in an overwhelming number of cases, produced as solid materials. Selection of the optimum solid form is a critical aspect of the development of pharmaceutical compounds, due to their ability to exist in more than one form or crystal structure (polymorphism). These polymorphs exhibit different physical properties which can affect their biopharmaceutical properties. This book provides an up-to-date review of the current techniques used to characterize pharmaceutical solids. Ensuring balanced, practical coverage with industrial relevance, it covers a range of key applications in the field. The following topics are included: Physical properties and processes Thermodynamics Intellectual guidance X-ray diffraction Spectroscopy Microscopy Particle sizing Mechanical properties Vapour sorption Thermal analysis & Calorimetry Polymorph prediction Form selection

Liquid Crystals and their Computer Simulations

Claudio Zannoni
Liquid Crystals and their Computer Simulations Book PDF

Author : Claudio Zannoni
Publisher : Cambridge University Press
Page : 703 pages
File Size : 46,9 Mb
Release : 2022-07-28
Category : Science
ISBN : 9781108424059

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Liquid Crystals and their Computer Simulations by Claudio Zannoni Pdf

A comprehensive introduction to liquid crystals and their computer simulations suitable for students, researchers and industrial scientists.

Fundamentals of Crystallography

Carmelo Giacovazzo
Fundamentals of Crystallography Book PDF

Author : Carmelo Giacovazzo
Publisher : Oxford University Press, USA
Page : 860 pages
File Size : 49,9 Mb
Release : 2002
Category : Science
ISBN : 0198509588

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Fundamentals of Crystallography by Carmelo Giacovazzo Pdf

In recent years crystallographic techniques have found applications in a wide range of subjects, and these applications in turn have led to exciting developments in the field of crystallography itself. This completely revised text offers a rigorous treatment of the theory and describes experimental applications in many fields: crystal symmetry, crystallographic computing, X-ray diffraction, crystal structure solution, mineral and inorganic crystal chemistry, protein crystallography, crystallography of real crystals, and crystal physics. A set of pedagogical tools on CD-ROM has been added to this new edition.

Molecular Modeling of Inorganic Compounds

Peter Comba,Trevor W. Hambley,Bodo Martin
Molecular Modeling of Inorganic Compounds Book PDF

Author : Peter Comba,Trevor W. Hambley,Bodo Martin
Publisher : John Wiley & Sons
Page : 344 pages
File Size : 44,6 Mb
Release : 2009-07-10
Category : Science
ISBN : 9783527628131

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Molecular Modeling of Inorganic Compounds by Peter Comba,Trevor W. Hambley,Bodo Martin Pdf

After the second edition introduced first density functional theory aspects, this third edition expands on this topic and offers unique practice in molecular mechanics calculations and DFT. In addition, the tutorial with its interactive exercises has been completely revised and uses the very latest software, a full version of which is enclosed on CD, allowing readers to carry out their own initial experiments with forcefield calculations in organometal and complex chemistry.

Polymorphism in Molecular Crystals

Joel Bernstein
Polymorphism in Molecular Crystals Book PDF

Author : Joel Bernstein
Publisher : Oxford University Press
Page : 704 pages
File Size : 41,6 Mb
Release : 2020-04-28
Category : Science
ISBN : 9780192571984

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Polymorphism in Molecular Crystals by Joel Bernstein Pdf

Most people are familiar with the fact that diamond and graphite are both composed only of carbon; yet they have very different properties which result from the very different structures of the two solids - they are polymorphs of carbon. Understanding the relationship between the structures and the properties of materials is of fundamental importance in developing and producing new materials with improved or new properties. The existence of polymorphic systems allows the direct study of the connection between structures and properties. This book provides grounding on the fundamental structural and energetic basis for polymorphism, the preparation and characterization of polymorphic substances and its importance in the specific areas of pharmaceuticals, pigments and high energy (explosive) materials. The closing chapter describes the intellectual property implications and some of the precedent patent litigations in which polymorphism has played a central role. The book contains over 2500 references to provide a ready entry into the relevant literature.

Computational Materials Science

Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe
Computational Materials Science Book PDF

Author : Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe
Publisher : Springer
Page : 427 pages
File Size : 55,6 Mb
Release : 2018-04-14
Category : Technology & Engineering
ISBN : 9783662565421

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Computational Materials Science by Kaoru Ohno,Keivan Esfarjani,Yoshiyuki Kawazoe Pdf

This textbook introduces modern techniques based on computer simulation to study materials science. It starts from first principles calculations enabling to calculate the physical and chemical properties by solving a many-body Schroedinger equation with Coulomb forces. For the exchange-correlation term, the local density approximation is usually applied. After the introduction of the first principles treatment, tight-binding and classical potential methods are briefly introduced to indicate how one can increase the number of atoms in the system. In the second half of the book, Monte Carlo simulation is discussed in detail. Problems and solutions are provided to facilitate understanding. Readers will gain sufficient knowledge to begin theoretical studies in modern materials research. This second edition includes a lot of recent theoretical techniques in materials research. With the computers power now available, it is possible to use these numerical techniques to study various physical and chemical properties of complex materials from first principles. The new edition also covers empirical methods, such as tight-binding and molecular dynamics.

The Crystalline States of Organic Compounds

Angelo Gavezzotti
The Crystalline States of Organic Compounds Book PDF

Author : Angelo Gavezzotti
Publisher : Elsevier
Page : 304 pages
File Size : 55,7 Mb
Release : 2021-11-25
Category : Science
ISBN : 9780128237489

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The Crystalline States of Organic Compounds by Angelo Gavezzotti Pdf

The Crystalline States of Organic Compounds is a broad survey of the techniques by which molecular crystals are investigated, modeled, and applied, starting with the fundamentals of intra- and intermolecular bonding supplemented by a concise tutorial on present-day diffraction methods, then proceeding to an examination of crystallographic databases with their statistics and of such fundamental and fast-growing topics as intermolecular potentials, polymorphism, co-crystallization, and crystal structure prediction by computer. A substantial part of the book is devoted to the techniques of choice in modern simulation, Monte Carlo and molecular dynamics, with their most recent developments and application to formed crystals and to the concomitant phases involved in nucleation and growth. Drawing on the decades-long experience of its author in teaching and research in the field of organic solid state, The Crystalline States of Organic Compounds is an indispensable source of key insights and future directions for students and researchers at any level, in academia and in industry. Condenses theoretical information and practical methods in a single resource Provides a guide on the use of crystallographic databases, structure statistics, and molecular simulations Includes a large number of worked examples and tutorials, with extensive graphics and multimedia

Molecular Modeling and Dynamics of Bioinorganic Systems

Lucia Banci,Peter Comba
Molecular Modeling and Dynamics of Bioinorganic Systems Book PDF

Author : Lucia Banci,Peter Comba
Publisher : Springer Science & Business Media
Page : 471 pages
File Size : 52,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401151719

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Molecular Modeling and Dynamics of Bioinorganic Systems by Lucia Banci,Peter Comba Pdf

A unique selection of papers on the most recent progress in the modelling of biological molecules containing metal ions. New approaches and techniques in this field are allowing researchers to discuss structures, electronic properties and reaction mechanisms of metalloproteins on the basis of computational studies. The book discusses different approaches in the development of new force fields and their application to the computation of the structures, electronic properties and dynamics of bioinorganic compounds as well as quantum mechanical and integrated QM/MM methods for understanding the function of metalloenzymes and the calculation of electrostatic interactions.

Implications of Molecular and Materials Structure for New Technologies

Judith A K Howard,Frank H. Allen,Gregory P. Shields
Implications of Molecular and Materials Structure for New Technologies Book PDF

Author : Judith A K Howard,Frank H. Allen,Gregory P. Shields
Publisher : Springer Science & Business Media
Page : 363 pages
File Size : 55,7 Mb
Release : 2012-12-06
Category : Science
ISBN : 9789401146531

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Implications of Molecular and Materials Structure for New Technologies by Judith A K Howard,Frank H. Allen,Gregory P. Shields Pdf

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.

Molecular Aggregation

Angelo Gavezzotti,Professor of Physical Chemistry Fellow of the Royal Society of Chemistry Department of Structural Chemistry Angelo Gavezzotti
Molecular Aggregation Book PDF

Author : Angelo Gavezzotti,Professor of Physical Chemistry Fellow of the Royal Society of Chemistry Department of Structural Chemistry Angelo Gavezzotti
Publisher : OUP Oxford
Page : 446 pages
File Size : 53,7 Mb
Release : 2007
Category : Business & Economics
ISBN : 9780198570806

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Molecular Aggregation by Angelo Gavezzotti,Professor of Physical Chemistry Fellow of the Royal Society of Chemistry Department of Structural Chemistry Angelo Gavezzotti Pdf

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.

Prediction and Calculation of Crystal Structures

Sule Atahan-Evrenk,Alan Aspuru-Guzik
Prediction and Calculation of Crystal Structures Book PDF

Author : Sule Atahan-Evrenk,Alan Aspuru-Guzik
Publisher : Springer
Page : 299 pages
File Size : 46,7 Mb
Release : 2014-05-06
Category : Science
ISBN : 9783319057743

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Prediction and Calculation of Crystal Structures by Sule Atahan-Evrenk,Alan Aspuru-Guzik Pdf

The series Topics in Current Chemistry presents critical reviews of the present and future trends in modern chemical research. The scope of coverage is all areas of chemical science including the interfaces with related disciplines such as biology, medicine and materials science. The goal of each thematic volume is to give the non-specialist reader, whether in academia or industry, a comprehensive insight into an area where new research is emerging which is of interest to a larger scientific audience. Each review within the volume critically surveys one aspect of that topic and places it within the context of the volume as a whole. The most significant developments of the last 5 to 10 years are presented using selected examples to illustrate the principles discussed. The coverage is not intended to be an exhaustive summary of the field or include large quantities of data, but should rather be conceptual, concentrating on the methodological thinking that will allow the non-specialist reader to understand the information presented. Contributions also offer an outlook on potential future developments in the field. Review articles for the individual volumes are invited by the volume editors. Readership: research chemists at universities or in industry, graduate students.

Engineering Crystallography: From Molecule to Crystal to Functional Form

Kevin J. Roberts,Robert Docherty,Rui Tamura
Engineering Crystallography From Molecule to Crystal to Functional Form Book PDF

Author : Kevin J. Roberts,Robert Docherty,Rui Tamura
Publisher : Springer
Page : 478 pages
File Size : 49,6 Mb
Release : 2017-07-18
Category : Science
ISBN : 9789402411171

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Engineering Crystallography: From Molecule to Crystal to Functional Form by Kevin J. Roberts,Robert Docherty,Rui Tamura Pdf

This book highlights the current state-of-the-art regarding the application of applied crystallographic methodologies for understanding, predicting and controlling the transformation from the molecular to crystalline state with the latter exhibiting pre-defined properties. This philosophy is built around the fundamental principles underpinning the three inter-connected themes of Form (what), Formation (how) and Function (why). Topics covered include: molecular and crystal structure, chirality and ferromagnetism, supramolecular assembly, defects and reactivity, morphology and surface energetics. Approaches for preparing crystals and nano-crystals with novel physical, chemical and mechanical properties include: crystallisation, seeding, phase diagrams, polymorphic control, chiral separation, ultrasonic techniques and mechano-chemistry. The vision is realised through examination of a range of advanced analytical characterisation techniques including in-situ studies. The work is underpinned through an unprecedented structural perspective of molecular features, solid-state packing arrangements and surface energetics as well as in-situ studies. This work will be of interest to researchers, industrialists, intellectual property specialists and policy makers interested in the latest developments in the design and supply of advanced high added-value organic solid-form materials and product composites.