Complementary Bonding Analysis
Complementary Bonding Analysis

Author: Simon Grabowsky

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2021-04-06

Total Pages: 412

ISBN-13: 311066027X

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As chemical bonds are not observable, there are various theories and models for their description. This book presents a selection of conceptually very different and historically competing views on chemical bonding analysis from quantum chemistry and quantum crystallography. It not only explains the principles and theories behind the methods, but also provides practical examples of how to derive bonding descriptors with modern software and of how to interpret them.

Complementary Bonding Analysis
Complementary Bonding Analysis

Author: Simon Grabowsky

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2021-04-06

Total Pages: 402

ISBN-13: 3110660075

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As chemical bonds are not observable, there are various theories and models for their description. This book presents a selection of conceptually very different and historically competing views on chemical bonding analysis from quantum chemistry and quantum crystallography. It not only explains the principles and theories behind the methods, but also provides practical examples of how to derive bonding descriptors with modern software and of how to interpret them.

Fundamental Bonding Concepts of Inorganic Chemistry Revisited
Fundamental Bonding Concepts of Inorganic Chemistry Revisited

Author: Malte Fugel

Publisher:

Published: 2019

Total Pages:

ISBN-13:

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Bonding analysis, quantum chemistry, inorganic chemistry, chemical bonding. - The bonding situation in a variety of systems from inorganic chemistry is analyzed by application of a variety of bond analysis methods from real space, orbital space und energy space - a complementary bonding analysis. Fundamental bonding concepts such as bond polarization, resonance, hyperconjugative interactions and hypervalency are analyzed by this approach. It is shown that a complementary bonding analysis is a powerful tool to tackle complex bonding situations. The analysis is based on theoretically obtained wavefunctions and on the novel approach of X-ray wavefunction refinement.

Joint Polish-German Crystallographic Meeting, February 24–27, 2020, Wrocław, Poland
Joint Polish-German Crystallographic Meeting, February 24–27, 2020, Wrocław, Poland

Author:

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2020-02-24

Total Pages: 409

ISBN-13: 3110692880

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Zeitschrift für Kristallographie. Supplement Volume 40 presents the complete Abstracts of all contributions to the Joint Polish-German Crystallographic Meeting in Wroclaw (Poland) 2020: - Plenary Talks - Microsymposia - Poster Session Supplement Series of Zeitschrift für Kristallographie publishes Abstracts of international conferences on the interdisciplinary field of crystallography.

Chemical Bonding
Chemical Bonding

Author: Richard Dronskowski

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2023-10-04

Total Pages: 186

ISBN-13: 3111167216

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Modern DFT simulations of solids and molecules are typically based on the mighty plane-wave pseudopotential combination. Despite being numerically efficient, it does not allow for chemical conclusions unless the electronic structure is unitarily transformed into atomic orbitals. This primer for chemists and as well for physicists and engineers shows how to simply extract the chemistry and, hence, truly understand a plethora of real-world materials The goal of this humorous primer entertaining to read is to truly serve but not repel the reader. Recent in-person and also virtual summer schools in Europe and Asia have demonstrated the need for such a primer, also to be used for self-training

Modern Charge-Density Analysis
Modern Charge-Density Analysis

Author: Carlo Gatti

Publisher: Springer Science & Business Media

Published: 2012-01-09

Total Pages: 800

ISBN-13: 9048138361

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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.

X-Ray Structure Analysis
X-Ray Structure Analysis

Author: Theo Siegrist

Publisher: Walter de Gruyter GmbH & Co KG

Published: 2021-11-22

Total Pages: 250

ISBN-13: 3110610833

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This book offers a compact overview on crystallography, symmetry, and applications of symmetry concepts. The author explains the theory behind scattering and diffraction of electromagnetic radiation. X-ray diffraction on single crystals as well as quantitative evaluation of powder patterns are discussed.

Advances in Organometallic Chemistry
Advances in Organometallic Chemistry

Author:

Publisher: Elsevier

Published: 2024-05-24

Total Pages: 400

ISBN-13: 0443294216

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Advances in Organometallic Chemistry, Volume 81 in this ongoing series, highlights new advances in the field, with this new volume presenting interesting chapters written by an international board of authors. Specific chapters cover Recent Advances in the Catalytic Applications of NHC-Early Abundant Metals (Fe, Mn, Co) Complexes, A Guide to Non-Carbonyl, Non-Isocyano Organometallic Chemistry of Technetium-99 from Discovery to 2023, and Cyclopentadienyl, Amidinate (CPAM) Complexes of Groups 4 - 6 Transition Metals. Provides the latest information on cancer research Offers outstanding and original reviews on a range of cancer research topics Serves as an indispensable reference for researchers and students alike