Sökning: onr:"swepub:oai:research.chalmers.se:e4a0501d-3a0d-49d4-afd2-0d8d48653458" > Non-Bonded Radii of...
Fältnamn | Indikatorer | Metadata |
---|---|---|
000 | 03095naa a2200433 4500 | |
001 | oai:research.chalmers.se:e4a0501d-3a0d-49d4-afd2-0d8d48653458 | |
003 | SwePub | |
008 | 201022s2020 | |||||||||||000 ||eng| | |
024 | 7 | a https://research.chalmers.se/publication/5198082 URI |
024 | 7 | a https://doi.org/10.1002/cphc.2020006242 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 Rahm, Martin,d 1982u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)rahmma |
245 | 1 0 | a Non-Bonded Radii of the Atoms Under Compression |
264 | c 2020-10-15 | |
264 | 1 | b Wiley,c 2020 |
520 | a Abstract: We present quantum mechanical estimates for non-bonded, van der Waals-like, radii of 93 atoms in a pressure range from 0 to 300 gigapascal. Trends in radii are largely maintained under pressure, but atoms also change place in their relative size ordering. Multiple isobaric contractions of radii are predicted and are explained by pressure-induced changes to the electronic ground state configurations of the atoms. The presented radii are predictive of drastically different chemistry under high pressure and permit an extension of chemical thinking to different thermodynamic regimes. For example, they can aid in assignment of bonded and non-bonded contacts, for distinguishing molecular entities, and for estimating available space inside compressed materials. All data has been made available in an interactive web application. | |
650 | 7 | a NATURVETENSKAPx Fysikx Atom- och molekylfysik och optik0 (SwePub)103022 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Physical Sciencesx Atom and Molecular Physics and Optics0 (SwePub)103022 hsv//eng |
650 | 7 | a NATURVETENSKAPx Kemix Teoretisk kemi0 (SwePub)104072 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Chemical Sciencesx Theoretical Chemistry0 (SwePub)104072 hsv//eng |
650 | 7 | a NATURVETENSKAPx Fysikx Den kondenserade materiens fysik0 (SwePub)103042 hsv//swe |
650 | 7 | a NATURAL SCIENCESx Physical Sciencesx Condensed Matter Physics0 (SwePub)103042 hsv//eng |
653 | a atomic properties | |
653 | a high pressure | |
653 | a electronic structure | |
653 | a van der Waals radii | |
653 | a condensed matter | |
700 | 1 | a Ångqvist, Mattias,d 1989u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)angqvist |
700 | 1 | a Rahm, Magnus,d 1990u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)rmagnus |
700 | 1 | a Erhart, Paul,d 1978u Chalmers tekniska högskola,Chalmers University of Technology4 aut0 (Swepub:cth)erhart |
700 | 1 | a Cammi, Robertou Universita degli Studi di Parma,University of Parma4 aut |
710 | 2 | a Chalmers tekniska högskolab Universita degli Studi di Parma4 org |
773 | 0 | t ChemPhysChemd : Wileyg 21:21, s. 2441-2453q 21:21<2441-2453x 1439-7641x 1439-4235 |
856 | 4 8 | u https://research.chalmers.se/publication/519808 |
856 | 4 8 | u https://doi.org/10.1002/cphc.202000624 |
Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.