NMR chemical shielding and spin-spin coupling constants of liquid NH 3: A systematic investigation using the sequential QM/MM method
The NMR spin coupling parameters, 1J(N1H) and 2J(H,H), and the chemical shielding, σ(15N), of liquid ammonia are studied from a combined and sequential QM/MM methodology. Monte Carlo simulations are performed to generate statistically uncorrelated configurations that are submitted to density functio...
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2009
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Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v113_n52_p14936_Gester http://hdl.handle.net/20.500.12110/paper_10895639_v113_n52_p14936_Gester |
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