DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters. (Record no. 25455397)
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| 000 -LEADER | |
|---|---|
| fixed length control field | 01167 a2200301 4500 |
| 005 - DATE AND TIME OF LATEST TRANSACTION | |
| control field | 20250517063356.0 |
| 008 - FIXED-LENGTH DATA ELEMENTS--GENERAL INFORMATION | |
| fixed length control field | 201606s 0 0 eng d |
| 022 ## - INTERNATIONAL STANDARD SERIAL NUMBER | |
| International Standard Serial Number | 1549-9626 |
| 024 7# - OTHER STANDARD IDENTIFIER | |
| Standard number or code | 10.1021/acs.jctc.5b00600 |
| Source of number or code | doi |
| 040 ## - CATALOGING SOURCE | |
| Original cataloging agency | NLM |
| Language of cataloging | eng |
| Transcribing agency | NLM |
| 100 1# - MAIN ENTRY--PERSONAL NAME | |
| Personal name | Gaus, Michael |
| 264 #0 - PRODUCTION, PUBLICATION, DISTRIBUTION, MANUFACTURE, AND COPYRIGHT NOTICE | |
| Date of production, publication, distribution, manufacture, or copyright notice | 20160620 |
| 245 00 - TITLE STATEMENT | |
| Title | DFTB3 Parametrization for Copper: The Importance of Orbital Angular Momentum Dependence of Hubbard Parameters. |
| Medium | [electronic resource] |
| 260 ## - PUBLICATION, DISTRIBUTION, ETC. | |
| Name of publisher, distributor, etc. | Journal of chemical theory and computation |
| Date of publication, distribution, etc. | Sep 2015 |
| 300 ## - PHYSICAL DESCRIPTION | |
| Extent | 4205-19 p. |
| Other physical details | digital |
| 500 ## - GENERAL NOTE | |
| General note | Publication Type: Journal Article; Research Support, N.I.H., Extramural; Research Support, U.S. Gov't, Non-P.H.S. |
| 650 04 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Copper |
| General subdivision | chemistry |
| 650 04 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Organometallic Compounds |
| General subdivision | chemistry |
| 650 04 - SUBJECT ADDED ENTRY--TOPICAL TERM | |
| Topical term or geographic name entry element | Quantum Theory |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Jin, Haiyun |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Demapan, Darren |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Christensen, Anders S |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Goyal, Puja |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Elstner, Marcus |
| 700 1# - ADDED ENTRY--PERSONAL NAME | |
| Personal name | Cui, Qiang |
| 773 0# - HOST ITEM ENTRY | |
| Title | Journal of chemical theory and computation |
| Related parts | vol. 11 |
| -- | no. 9 |
| -- | p. 4205-19 |
| 856 40 - ELECTRONIC LOCATION AND ACCESS | |
| Uniform Resource Identifier | <a href="https://doi.org/10.1021/acs.jctc.5b00600">https://doi.org/10.1021/acs.jctc.5b00600</a> |
| Public note | Available from publisher's website |
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