A gauge invariant multiscale approach to magnetic spectroscopies in condensed phase: General three-layer model, computational implementation and pilot applications

Journal of Chemical Physics

Volumn 138, Issue 23, 2013, Pages

  Lipparini, Filippo ^a   Cappelli, Chiara ^a,b   Barone, Vincenzo ^a  

^a SCUOLA NORMALE SUPERIORE   (Italy)

^b UNIVERSITY OF PISA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL IMPLEMENTATIONS; GAUGE-INCLUDING ATOMIC ORBITALS; MAGNETIC SPECTROSCOPY; MULTI-SCALE APPROACHES; NUCLEAR MAGNETIC RESONANCE SHIELDING; POLARIZABLE CONTINUUM MODEL; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; SELF-CONSISTENT FIELD;

CONTINUUM MECHANICS; ELECTRIC PROPERTIES; GAGES; MAGNETIC SUSCEPTIBILITY; MOLECULAR MODELING; QUANTUM CHEMISTRY;

TENSORS;

EID: 84886018222     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4811113     Document Type: Article

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