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| Fältnamn | Indikatorer | Metadata |
|---|---|---|
| 000 | 02557naa a2200325 4500 | |
| 001 | oai:research.chalmers.se:eb06eb8e-6041-41db-85dc-d93be747affe | |
| 003 | SwePub | |
| 008 | 171007s2010 | |||||||||||000 ||eng| | |
| 024 | 7 | a https://research.chalmers.se/publication/1327422 URI |
| 024 | 7 | a https://doi.org/10.1021/jp104961r2 DOI |
| 040 | a (SwePub)cth | |
| 041 | a engb eng | |
| 042 | 9 SwePub | |
| 072 | 7 | a art2 swepub-publicationtype |
| 072 | 7 | a ref2 swepub-contenttype |
| 100 | 1 | a Angenendt, Knut,d 1982u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)knuta |
| 245 | 1 0 | a Ionic liquid structures from large DFT calculations using mindless configurations |
| 264 | c 2010-09-10 | |
| 264 | 1 | b American Chemical Society (ACS),c 2010 |
| 520 | a Three different popular imidazolium based ionic liquids (ILs); EMI-BF4, EMI-PF6, and EMI-TFSI, have been modeled by DFT calculations (B3LYP/6-311+G*) using large, up to 130 atom cluster models, for a better understanding of the structure and ion ion interactions in these ILs and ILs in general. Particular emphasis has been put on the role of appropriate starting structures and how the present large models differ from the ion-pair models of ILs generally used. The system size normalized ion ion interaction energies are shown to converge rapidly, and conformational equilibria and higher order properties like IR spectra are shown to be valuable as quality criteria. The explicit inclusion of an IL environment by the large cluster approach is also compared to using an implicit, continuum, strategy via SCRF C-PCM calculations. | |
| 650 | 7 | a TEKNIK OCH TEKNOLOGIERx Annan teknik0 (SwePub)2112 hsv//swe |
| 650 | 7 | a ENGINEERING AND TECHNOLOGYx Other Engineering and Technologies0 (SwePub)2112 hsv//eng |
| 650 | 7 | a TEKNIK OCH TEKNOLOGIERx Annan teknikx Övrig annan teknik0 (SwePub)211992 hsv//swe |
| 650 | 7 | a ENGINEERING AND TECHNOLOGYx Other Engineering and Technologiesx Other Engineering and Technologies not elsewhere specified0 (SwePub)211992 hsv//eng |
| 700 | 1 | a Johansson, Patrik,d 1969u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)jpatrik |
| 710 | 2 | a Chalmers tekniska högskola4 org |
| 773 | 0 | t Journal of Physical Chemistry Cd : American Chemical Society (ACS)g 114:48, s. 20577-20582q 114:48<20577-20582x 1932-7447x 1932-7455 |
| 856 | 4 | u http://dx.doi.org/10.1021/jp104961ry FULLTEXT |
| 856 | 4 8 | u https://research.chalmers.se/publication/132742 |
| 856 | 4 8 | u https://doi.org/10.1021/jp104961r |
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