NMR chemical shifts in periodic systems from first principles

Computer Physics Communications

Volumn 147, Issue 1-2, 2002, Pages 707-710

  Sebastiani, Daniel ^a   Goward, Gillian ^a   Schnell, Ingo ^a   Parrinello, Michele ^a,b,c  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

^b Centro Svizzero Di Calcolo Scientifico   (Switzerland)

^c ETH ZURICH   (Switzerland)

Author keywords

Ab initio NMR chemical shifts; Density functional theory; Imidazole crystal; Periodic boundary conditions

Indexed keywords

BOUNDARY CONDITIONS; COMPUTER SIMULATION; CRYSTALS; ELECTRIC INSULATORS; HYDROGEN BONDS; MAGNETIC SUSCEPTIBILITY; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; SPECTRUM ANALYSIS;

AMORPHOUS INSULATORS; MOLECULAR CRYSTALS;

TIME VARYING SYSTEMS;

EID: 0036681879     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0010-4655(02)00378-8     Document Type: Article

References (14)