Modern Charge-Density Analysis

Modern Charge-Density Analysis
Author: Carlo Gatti
Publisher: Springer Science & Business Media
Total Pages: 800
Release: 2012-01-09
Genre: Science
ISBN: 9048138361

Modern Charge-Density Analysis focuses on state-of-the-art methods and applications of electron-density analysis. It is a field traditionally associated with understanding chemical bonding and the electrostatic properties of matter. Recently, it has also been related to predictions of properties and responses of materials (having an organic, inorganic or hybrid nature as in modern materials and bio-science, and used for functional devices or biomaterials). Modern Charge-Density Analysis is inherently multidisciplinary and written for chemists, physicists, crystallographers, material scientists, and biochemists alike. It serves as a useful tool for scientists already working in the field by providing them with a unified view of the multifaceted charge-density world. Additionally, this volume facilitates the understanding of scientists and PhD students planning to enter the field by acquainting them with the most significant and promising developments in this arena.

Modern Charge-Density Analysis

Modern Charge-Density Analysis
Author: Carlo Gatti
Publisher: Springer Science & Business Media
Total Pages: 800
Release: 2012-01-09
Genre: Science
ISBN: 9048138353

Focusing on developments from the past 10-15 years, this volume presents an objective overview of the research in charge density analysis. The most promising methodologies are included, in addition to powerful interpretative tools and a survey of important areas of research.

Computational Materials Discovery

Computational Materials Discovery
Author: Artem Oganov
Publisher: Royal Society of Chemistry
Total Pages: 470
Release: 2018-10-30
Genre: Science
ISBN: 1782629610

A unique and timely book providing an overview of both the methodologies and applications of computational materials design.

Intermolecular Interactions in Crystals

Intermolecular Interactions in Crystals
Author: Juan Novoa
Publisher: Royal Society of Chemistry
Total Pages: 782
Release: 2017-10-27
Genre: Science
ISBN: 1782621733

This new book brings together the latest information on intermolecular bonding within molecular crystals, providing a very useful introductory text for graduates.

The Chemical Bond

The Chemical Bond
Author: Gernot Frenking
Publisher: John Wiley & Sons
Total Pages: 450
Release: 2014-07-08
Genre: Science
ISBN: 3527333142

This is the perfect complement to "Chemical Bonding - Across the Periodic Table" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers.

Molecular Modeling of the Sensitivities of Energetic Materials

Molecular Modeling of the Sensitivities of Energetic Materials
Author: Didier Mathieu
Publisher: Elsevier
Total Pages: 488
Release: 2022-04-01
Genre: Science
ISBN: 0128231106

Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. - Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters - Provides an overview of experimental findings and knowledge in a quick and accessible format - Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses

Electronic Structure Crystallography and Functional Motifs of Materials

Electronic Structure Crystallography and Functional Motifs of Materials
Author: Guo-Cong Guo
Publisher: John Wiley & Sons
Total Pages: 245
Release: 2024-01-09
Genre: Science
ISBN: 3527352201

Electronic Structure Crystallography and Functional Motifs of Materials Detailed resource on the method of electronic structure crystallography for revealing the experimental electronic structure and structure-property relationships of functional materials Electronic Structure Crystallography and Functional Motifs of Materials describes electronic structure crystallography and functional motifs of materials, two of the most challenging topics to realize the rational design of high-performance functional materials, emphasizing the physical properties and structure-property relationships of functional materials using nonlinear optical materials as examples. The text clearly illustrates how to extract experimental electronic structure information and relevant physicochemical properties of materials based on the theories and methods in X-ray crystallography and quantum chemistry. Practical skills of charge density studies using experimental X-ray sources are also covered, which are particularly important for the future popularization and development of electron structure crystallography. This book also introduces the related theories and refinement techniques involved in using scattering methods (mainly X-ray single-crystal diffraction, as well as polarized neutron scattering and Compton scattering) to determine experimental electronic structures, including the experimental electron density, experimental electron wavefunction, and experimental electron density matrix of crystalline materials. Electronic Structure Crystallography and Functional Motifs of Materials includes information on: Basic framework and assumptions of the first-principle calculations, density matrix and density function, and Hartree-Fock (HF) and Kohn-Sham (KS) methods Analysis of topological atoms in molecules, chemical interaction analysis, coarse graining and energy partition of the density matrix, and restricted space partition Principles of electronic structure measurement, including thermal vibration analysis, scattering experiments, and refinement algorithm for experimental electronic structure Independent atom model, multipole model, X-ray constrained wavefunction model, and other electron density models Electronic Structure Crystallography and Functional Motifs of Materials is an ideal textbook or reference book for graduate students and researchers in chemistry, physics, and material sciences for studying the structures and properties of functional crystalline materials.

Advances in Quantum Chemical Topology Beyond QTAIM

Advances in Quantum Chemical Topology Beyond QTAIM
Author: Juan I. Rodriguez
Publisher: Elsevier
Total Pages: 570
Release: 2022-12-06
Genre: Science
ISBN: 0323908926

Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed. Drawing together the knowledge of key authorities in the area, this book provides a comprehensive, pedogeological guide to this insightful theory for all those interested in modelling, exploring and understanding molecular properties. - Provides a contemporary review of the extensions and application of QTAIM methods - Compiles all extensions of QTAIM in one place for easy reference - Includes a chapter with an Introduction to Quantum Chemistry - Presents complex information at a level accessible to those engaged in theoretical/computational chemistry

Organosilicon Compounds

Organosilicon Compounds
Author: Vladimir Ya Lee
Publisher: Academic Press
Total Pages: 417
Release: 2017-09-25
Genre: Science
ISBN: 0128142146

Organosilicon Compounds: Experiment (Physico-Chemical Studies) and Applications, volume 2, also contains two parts. In its first part, Experiment (Physico-Chemical Studies), the application of modern instrumental tools (such as X-ray crystallography, 29Si NMR spectroscopy, UV-Photoelectron Spectroscopy, and other methods) for assessing the structures of organosilicon compounds is described. The second part, Applications, reviews the current research in the field of material science, specifically the use of organosilicon compounds in synthetic chemistry directed towards the creation of new materials. Organosilicon Compounds: From Theory to Synthesis to Applications provides a comprehensive overview of this important area of organic and organometallic chemistry, dealing with compounds containing carbon–silicon bonds. This field, which includes compounds that are widely encountered in commercial products such as in the fabrication of sealants, adhesives, and coatings, has seen many milestone discoveries reported during the last two decades. Beginning with the theoretical aspects of organosilicon compounds' structure and bonding, the book then explores their synthetic aspects, including main group element organosilicon compounds, transition metal complexes, silicon cages and clusters, low-coordinate organosilicon derivatives (cations, radicals, anions, multiple bonds to silicon, silaaromatics), and more. Next, readers will find valuable sections that explore physical and chemical properties of organosilicon compounds by means of X-ray crystallography, 29Si NMR spectroscopy, photoelectron spectroscopy, and other methods. Finally, the work delves into applications for industrial uses and in many related fields, such as polymers, material science, nanotechnology, bioorganics, and medicinal silicon chemistry. - Features valuable contributions from prominent experts cover both fundamental (theoretical, synthetic, physico-chemical) and applied (material science, applications) aspects of modern organosilicon chemistry - Covers important breakthroughs in the field as well as with the historically significant achievements of the past - Includes applied information for a wide range of specialists from junior and senior researchers (from both academia and industry), working in organometallic, organosilicon, main group element, transition metal, and industrial silicon chemistry, as well as those from interdisciplinary fields such as polymer, material science, nanotechnology

Multi-Component Crystals

Multi-Component Crystals
Author: Edward Tiekink
Publisher: Walter de Gruyter GmbH & Co KG
Total Pages: 364
Release: 2017-11-20
Genre: Science
ISBN: 3110464950

In this volume, contributions covering the theoretical and practical aspects of multicomponent crystals provide a timely and contemporary overview of the state-of-the art of this vital aspect of crystal engineering/materials science. With a solid foundation in fundamentals, multi-component crystals can be formed, for example, to enhance pharmaceutical properties of drugs, for the specific control of optical responses to external stimuli and to assemble molecules to allow chemical reactions that are generally intractable following conventional methods. Contents Pharmaceutical co-crystals: crystal engineering and applications Pharmaceutical multi-component crystals: improving the efficacy of anti-tuberculous agents Qualitative and quantitative crystal engineering of multi-functional co-crystals Control of photochromism in N-salicylideneaniline by crystal engineering Quinoline derivatives for multi-component crystals: principles and applications N-oxides in multi-component crystals and in bottom-up synthesis and applications Multi-component crystals and non-ambient conditions Co-crystals for solid-state reactivity and thermal expansion Solution co-crystallisation and its applications The salt-co-crystal continuum in halogen-bonded systems Large horizontal displacements of benzene-benzene stacking interactions in co-crystals Simultaneous halogen and hydrogen bonding to carbonyl and thiocarbonylfunctionality Crystal chemistry of the isomeric N,N’-bis(pyridin-n-ylmethyl)-ethanediamides, n = 2, 3 or 4 Solute・solvent interactions mediated by main group element (lone-pair)・・・π(aryl) interactions