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The DFT route to NMR chemical shifts
Názov The DFT route to NMR chemical shifts Autor Bühl Michael Spoluautori Kaupp Martin Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV ORCID Malkin Vladimír 1956 SAVANOCH - Ústav anorganickej chémie SAV ORCID Zdroj.dok. Journal of Computational Chemistry. Vol. 20, no. 1 (1999), p. 91-105 Jazyk dok. eng - angličtina Krajina US - Spojené štáty Druh dok. rozpis článkov z periodík (rbx) Ohlasy TRUFLANDIER, L. - PARIS, M. - BOUCHER, F. Density functional theory investigation of 3d transition metal NMR shielding tensors in diamagnetic systems using the gauge-including projector augmented-wave method. In PHYSICAL REVIEW B. ISSN 1098-0121, JUL 2007, vol. 76, no. 3. KOMIN, S. - GOSSENS, C. - TAVERNELLI, I. - ROTHLISBERGER, U. - SEBASTIANI, D. NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations. In JOURNAL OF PHYSICAL CHEMISTRY B. ISSN 1520-6106, MAY 17 2007, vol. 111, no. 19, p. 5225-5232. 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článok
rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 1999 1998 2.860
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