Chemical Bonding : : From Plane Waves via Atomic Orbitals / / Richard Dronskowski.
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 chem...
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Place / Publishing House: | Berlin ;, Boston : : De Gruyter, , [2023] ©2023 |
Year of Publication: | 2023 |
Language: | English |
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Dronskowski, Richard, author. aut http://id.loc.gov/vocabulary/relators/aut Chemical Bonding : From Plane Waves via Atomic Orbitals / Richard Dronskowski. Berlin ; Boston : De Gruyter, [2023] ©2023 1 online resource (XIV, 172 p.) text txt rdacontent computer c rdamedia online resource cr rdacarrier text file PDF rda De Gruyter Textbook Frontmatter -- Preface -- Contents -- List of abbreviations -- 1 How to read (and not to read) this book -- 2 Calculating molecules and solids -- 3 Analyzing molecules and solids -- 4 Seven Samurai material classes and their chemical bondings -- 5 What can be learned -- 6 Appendix: treats of general and quantum chemistry -- References -- Acknowledgments -- Index restricted access http://purl.org/coar/access_right/c_16ec online access with authorization star 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 Issued also in print. Mode of access: Internet via World Wide Web. In English. Description based on online resource; title from PDF title page (publisher's Web site, viewed 02. Jun 2024) Atomorbitale. Chemie. Dichtefunktionaltheorie. Quantenchemie. Rechnergestütze Materialwissenschaften. SCIENCE / Chemistry / Inorganic. bisacsh . Atomic Orbitals. Chemistry. Computational Materials Science. Density-Functional Theory. Quantum Chemistry. Title is part of eBook package: De Gruyter DG Plus DeG Package 2023 Part 1 9783111175782 Title is part of eBook package: De Gruyter EBOOK PACKAGE COMPLETE 2023 English 9783111319292 Title is part of eBook package: De Gruyter EBOOK PACKAGE COMPLETE 2023 9783111318912 ZDB-23-DGG Title is part of eBook package: De Gruyter EBOOK PACKAGE Physics, Chemistry, Mat.Sc, Geosc 2023 English 9783111319230 Title is part of eBook package: De Gruyter EBOOK PACKAGE Physics, Chemistry, Mat.Sc, Geosc 2023 9783111318660 ZDB-23-DPC EPUB 9783111167268 print 9783111166537 https://doi.org/10.1515/9783111167213 https://www.degruyter.com/isbn/9783111167213 Cover https://www.degruyter.com/document/cover/isbn/9783111167213/original |
language |
English |
format |
eBook |
author |
Dronskowski, Richard, Dronskowski, Richard, |
spellingShingle |
Dronskowski, Richard, Dronskowski, Richard, Chemical Bonding : From Plane Waves via Atomic Orbitals / De Gruyter Textbook Frontmatter -- Preface -- Contents -- List of abbreviations -- 1 How to read (and not to read) this book -- 2 Calculating molecules and solids -- 3 Analyzing molecules and solids -- 4 Seven Samurai material classes and their chemical bondings -- 5 What can be learned -- 6 Appendix: treats of general and quantum chemistry -- References -- Acknowledgments -- Index |
author_facet |
Dronskowski, Richard, Dronskowski, Richard, |
author_variant |
r d rd r d rd |
author_role |
VerfasserIn VerfasserIn |
author_sort |
Dronskowski, Richard, |
title |
Chemical Bonding : From Plane Waves via Atomic Orbitals / |
title_sub |
From Plane Waves via Atomic Orbitals / |
title_full |
Chemical Bonding : From Plane Waves via Atomic Orbitals / Richard Dronskowski. |
title_fullStr |
Chemical Bonding : From Plane Waves via Atomic Orbitals / Richard Dronskowski. |
title_full_unstemmed |
Chemical Bonding : From Plane Waves via Atomic Orbitals / Richard Dronskowski. |
title_auth |
Chemical Bonding : From Plane Waves via Atomic Orbitals / |
title_alt |
Frontmatter -- Preface -- Contents -- List of abbreviations -- 1 How to read (and not to read) this book -- 2 Calculating molecules and solids -- 3 Analyzing molecules and solids -- 4 Seven Samurai material classes and their chemical bondings -- 5 What can be learned -- 6 Appendix: treats of general and quantum chemistry -- References -- Acknowledgments -- Index |
title_new |
Chemical Bonding : |
title_sort |
chemical bonding : from plane waves via atomic orbitals / |
series |
De Gruyter Textbook |
series2 |
De Gruyter Textbook |
publisher |
De Gruyter, |
publishDate |
2023 |
physical |
1 online resource (XIV, 172 p.) Issued also in print. |
contents |
Frontmatter -- Preface -- Contents -- List of abbreviations -- 1 How to read (and not to read) this book -- 2 Calculating molecules and solids -- 3 Analyzing molecules and solids -- 4 Seven Samurai material classes and their chemical bondings -- 5 What can be learned -- 6 Appendix: treats of general and quantum chemistry -- References -- Acknowledgments -- Index |
isbn |
9783111167213 9783111175782 9783111319292 9783111318912 9783111319230 9783111318660 9783111167268 9783111166537 |
url |
https://doi.org/10.1515/9783111167213 https://www.degruyter.com/isbn/9783111167213 https://www.degruyter.com/document/cover/isbn/9783111167213/original |
illustrated |
Not Illustrated |
dewey-hundreds |
500 - Science |
dewey-tens |
540 - Chemistry |
dewey-ones |
540 - Chemistry & allied sciences |
dewey-full |
540 |
dewey-sort |
3540 |
dewey-raw |
540 |
dewey-search |
540 |
doi_str_mv |
10.1515/9783111167213 |
oclc_num |
1402032113 |
work_keys_str_mv |
AT dronskowskirichard chemicalbondingfromplanewavesviaatomicorbitals |
status_str |
n |
ids_txt_mv |
(DE-B1597)644812 (OCoLC)1402032113 |
carrierType_str_mv |
cr |
hierarchy_parent_title |
Title is part of eBook package: De Gruyter DG Plus DeG Package 2023 Part 1 Title is part of eBook package: De Gruyter EBOOK PACKAGE COMPLETE 2023 English Title is part of eBook package: De Gruyter EBOOK PACKAGE COMPLETE 2023 Title is part of eBook package: De Gruyter EBOOK PACKAGE Physics, Chemistry, Mat.Sc, Geosc 2023 English Title is part of eBook package: De Gruyter EBOOK PACKAGE Physics, Chemistry, Mat.Sc, Geosc 2023 |
is_hierarchy_title |
Chemical Bonding : From Plane Waves via Atomic Orbitals / |
container_title |
Title is part of eBook package: De Gruyter DG Plus DeG Package 2023 Part 1 |
_version_ |
1806144937399418880 |
fullrecord |
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