Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
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Converging nuclear magnetic shielding calculations with respect to basis and system size in protein systemsBenchmark fragment-based (1)H, (13)C, (15)N and (17)O chemical shift predictions in molecular crystals.Fragment-based (13)C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods.Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation.Automated Fragmentation QM/MM Calculation of NMR Chemical Shifts for Protein-Ligand Complexes.99Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex
P2860
Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
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Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
@en
Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
@nl
type
label
Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
@en
Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
@nl
prefLabel
Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
@en
Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
@nl
P2860
P356
P1476
Ab initio NMR chemical-shift calculations based on the combined fragmentation method.
@en
P2093
Hwee-Jia Tan
Ryan P A Bettens
P2860
P304
P356
10.1039/C3CP50406A
P407
P577
2013-04-12T00:00:00Z