Modeling solvent effects on electron-spin-resonance hyperfine couplings by frozen-density embedding

Journal of Chemical Physics

Volumn 123, Issue 11, 2005, Pages

  Neugebauer, Johannes ^a   Louwerse, Manuel J ^a   Belanzoni, Paola ^b   Wesolowski, Tomasz A ^c   Baerends, Evert Jan ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

^b UNIVERSITY OF PERUGIA   (Italy)

^c UNIVERSITY OF GENEVA   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

FROZEN DENSITY; GAS PHASE; HYPERFINE COUPLING CONSTANTS; THERMAL EQUILIBRATION;

BENDING (FORMING); COMPUTER SIMULATION; ELECTRONIC STRUCTURE; GASES; HYDROGEN BONDS; MOLECULAR DYNAMICS; PROBABILITY DENSITY FUNCTION;

PARAMAGNETIC RESONANCE;

EID: 25444472357     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2033749     Document Type: Article

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