Exploring Chemical Concepts Through Theory and Computation (Record no. 66984)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 03651nam a22003854u 4500 |
| 001 - CONTROL NUMBER | |
| control field | 10.1002/9783527843435 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | Wiley |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20251030120307.0 |
| 007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION | |
| fixed length control field | cr nn 008mam|a |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 240517t2024||||xxu fs| |0|| 0|eng|| |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| International Standard Book Number | 9783527843435 |
| Qualifying information | electronic |
| 024 7# - OTHER STANDARD IDENTIFIER | |
| Standard number or code | 10.1002/9783527843435 |
| Source of number or code | doi |
| 041 ## - LANGUAGE CODE | |
| Language code of text/sound track or separate title | eng |
| 100 1# - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Liu, Shubin |
| Relator code | aut |
| 9 (RLIN) | 91519 |
| 245 10 - TITLE STATEMENT | |
| Title | Exploring Chemical Concepts Through Theory and Computation |
| Medium | [electronic resource] |
| Statement of responsibility, etc. | Shubin Liu |
| 250 ## - EDITION STATEMENT | |
| Edition statement | 1 |
| 260 ## - Date publicare | |
| Name of publisher, distributor, etc. | Wiley |
| Date of publication, distribution, etc. | 2024 |
| 264 #1 - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE | |
| Name of producer, publisher, distributor, manufacturer | Wiley |
| Date of production, publication, distribution, manufacture, or copyright notice | 2024 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | 592pp.; |
| 336 ## - CONTENT TYPE | |
| Content type term | text |
| Content type code | txt |
| Source | rdacontent |
| 337 ## - MEDIA TYPE | |
| Media type term | computer |
| Media type code | c |
| Source | rdamedia |
| 338 ## - CARRIER TYPE | |
| Carrier type term | online resource |
| Carrier type code | cr |
| Source | rdacarrier |
| 347 ## - DIGITAL FILE CHARACTERISTICS | |
| File type | text file |
| Source | rdaft |
| 347 ## - DIGITAL FILE CHARACTERISTICS | |
| Encoding format | |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc. | Deep, theoretical resource on the essence of chemistry, explaining a variety of important concepts including redox states and bond types Exploring Chemical Concepts Through Theory and Computation provides a comprehensive account of how the three widely used theoretical frameworks of valence bond theory, molecular orbital theory, and density functional theory, along with a variety of important chemical concepts, can between them describe and efficiently and reliably predict key chemical parameters and phenomena. By comparing the three main theoretical frameworks, readers will become competent in choosing the right modeling approach for their task. The authors go beyond a simple comparison of existing algorithms to show how data-driven theories can explain why chemical compounds behave the way they do, thus promoting a deeper understanding of the essence of chemistry. The text is contributed to by top theoretical and computational chemists who have turned computational chemistry into today's data-driven and application-oriented science. Exploring Chemical Concepts Through Theory and Computation discusses topics including: Orbital-based approaches, density-based approaches, chemical bonding, partial charges, atoms in molecules, oxidation states, aromaticity and antiaromaticity, and acidity and basicity Electronegativity, hardness, softness, HSAB, sigma-hole interactions, charge transport and energy transfer, and homogeneous and heterogeneous catalysis Electrophilicity, nucleophilicity, cooperativity, frustration, homochirality, and energy decomposition Chemical concepts in solids, excited states, spectroscopy and machine learning, and catalysis and machine learning, as well as key connections between related concepts Aimed at both novice and experienced computational, theoretical, and physical chemists, Exploring Chemical Concepts Through Theory and Computation is an essential reference to gain a deeper, more advanced holistic understanding of the field of chemistry as a whole. |
| 650 #4 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | |
| 9 (RLIN) | 91520 |
| 650 #4 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | |
| 9 (RLIN) | 64531 |
| 650 #4 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name as entry element | |
| 9 (RLIN) | 91336 |
| 653 00 - INDEX TERM--UNCONTROLLED | |
| Uncontrolled term | chemistry theory; chemistry concepts; chemistry frameworks; chemical bonding; partial charges; atoms; molecules; oxidation states; aromaticity; antiaromaticity; acidity; basicity; HSAB; electrophilicity; nucleophilicity; charge transport; machine learning |
| 776 08 - ADDITIONAL PHYSICAL FORM ENTRY | |
| Relationship information | Printed edition: |
| International Standard Book Number | 9783527352487 |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="https://doi.org/10.1002/9783527843435">https://doi.org/10.1002/9783527843435</a> |
| Host name | Wiley Online Library |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="https://onlinelibrary.wiley.com/action/showBook?doi=10.1002%2F9783527843435">https://onlinelibrary.wiley.com/action/showBook?doi=10.1002%2F9783527843435</a> |
| Host name | Wiley Online Library |
| 856 42 - ELECTRONIC LOCATION AND ACCESS | |
| Materials specified | Cover Image |
| Uniform Resource Identifier | <a href="https://onlinelibrary.wiley.com/cms/asset/53f3b227-71f6-4a65-b951-cb0f598fa5a7/9783527843435.cover.gif">https://onlinelibrary.wiley.com/cms/asset/53f3b227-71f6-4a65-b951-cb0f598fa5a7/9783527843435.cover.gif</a> |
| Host name | Wiley Online Library |
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