Next generation quantum theory of atoms in molecules (Record no. 567196)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 02699 a2200277 4500 |
| 003 - CONTROL NUMBER IDENTIFIER | |
| control field | OSt |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20240917101730.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 240913b xxu||||| |||| 00| 0 eng d |
| 020 ## - INTERNATIONAL STANDARD BOOK NUMBER | |
| ISBN | 9789819903283 |
| 040 ## - CATALOGING SOURCE | |
| Transcribing agency | IIT Kanpur |
| 041 ## - LANGUAGE CODE | |
| Language code of text/sound track or separate title | eng |
| 082 ## - DEWEY DECIMAL CLASSIFICATION NUMBER | |
| Item number | J418n |
| Classification number | 530.12 |
| 100 ## - MAIN ENTRY--AUTHOR NAME | |
| Personal name | Jenkins, Samantha |
| 245 ## - TITLE STATEMENT | |
| Title | Next generation quantum theory of atoms in molecules |
| Remainder of title | from stereochemistry to photochemistry and molecular devices |
| Statement of responsibility, etc | Samantha Jenkins and Steven Robert Kirk |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT) | |
| Name of publisher | Springer |
| Year of publication | 2023 |
| Place of publication | Singapore |
| 300 ## - PHYSICAL DESCRIPTION | |
| Number of Pages | xi, 228p |
| 440 ## - SERIES STATEMENT/ADDED ENTRY--TITLE | |
| Title | Lecture notes in chemistry |
| 490 ## - SERIES STATEMENT | |
| Series statement | edited by Barry Carpenter |
| Volume number/sequential designation | ; v.110 |
| 520 ## - SUMMARY, ETC. | |
| Summary, etc | This book begins by providing a simplified version of the computational quantum chemistry sufficient to calculate the wavefunctions that are the basic input of NG-QTAIM. Enough basic (scalar) QTAIM theory is provided to understand the later chapters. In addition, our developments of scalar QTAIM are presented and activities at various levels of difficulty are provided for the readership to facilitate understanding. The topological origins of Quantum Theory of Atoms in Molecules (QTAIM) before explaining the highlights and consequences of the developments of Next-Generation QTAIM (NG-QTAIM) that is a 3-D vector-based realization of QTAIM. The book compiles all developments and extensions of Next-Generation QTAIM in one place for easy reference for those engaged in theoretical/computational chemistry. Essential insights into molecular switch functioning not available from the energy barrier or any scalar measures are presented along with a new measure toassess the efficiency of rotary molecular motors. The book also discusses how the treatment of external forces such as electric fields and laser irradiation is included in NG-QTAIM. This book benefits theoretical/computational chemists/physics/engineers, students (graduate and undergraduate) and chemical/pharmaceutical industry researchers who carry out chemical computations in universities and industries. Where appropriate, Target Learning Outcomes and Further Reading are provided along with a list of the scientific goals to be addressed in addition to a glossary table in the summary sections. Where applicable each chapter concludes by outlining benefits, limitations and suggestions for further investigations. All our NG-QTAIM publications are available as pre-prints in the form of .pdf files along with the corresponding supplementary materials at our BEACON website www.beaconresearch.org. |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Atoms |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Molecules |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Quantum chemistry |
| 650 ## - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical Term | Quantum theory |
| 700 ## - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Kirk, Steven Robert |
| 942 ## - ADDED ENTRY ELEMENTS (KOHA) | |
| Koha item type | Books |
| Withdrawn status | Lost status | Damaged status | Not for loan | Collection code | Permanent Location | Current Location | Date acquired | Source of acquisition | Cost, normal purchase price | Full call number | Accession Number | Cost, replacement price | Koha item type |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| On Display | PK Kelkar Library, IIT Kanpur | PK Kelkar Library, IIT Kanpur | 2024-09-12 | 2 | 11135.26 | 530.12 J418n | A186487 | 13919.07 | Books |