Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Gauge-including projector-augmented wave

F-MAS condition to analyse polymorphs of YAFG peptides [21] (Fig. 2.9). Obtained NMR structural constraints combined with theoretical gauge-including projector augmented wave (GIFAW) calculation data were used to deduce a molecular arrangement of peptides in the crystal lattice after thermal rearrangement. [Pg.80]

S. E. Ashbrook, J.M. Griffin, J.R. Yates, F. Mauri, C.J. Pickar, First-principles calculation of NMR parameters using the gauge including projector augmented wave method a chemist s point of view, Chem. Rev. 112 (2012) 5733—5779. [Pg.142]

Natural-abundance " Ca solid-state NMR spectroscopy at 21.1 T and gauge-including projector-augmented-wave (GIPAW) DFT calculations... [Pg.262]

R.P. Chapman, D.L. Bryce, Application of multinuclear magnetic resonance and gauge-including projector-augmented-wave calculations to the study of solid group 13 chlorides, Phys. Chem. Chem. Phys. 11 (2009) 6987-6998. [Pg.160]

C.M. Widdifield, D.L. Bryce, Solid-state Br NMR and gauge-including projector-augmented wave study of structure, symmetry, and hydration state in alkaline earth metal bromides, J. Phys. Chem. A 114 (2010) 2102—2116. [Pg.161]

See other pages where Gauge-including projector-augmented wave is mentioned: [Pg.254]    [Pg.27]    [Pg.56]    [Pg.55]    [Pg.196]    [Pg.211]    [Pg.64]    [Pg.73]    [Pg.292]    [Pg.169]    [Pg.230]    [Pg.71]    [Pg.107]    [Pg.128]    [Pg.129]    [Pg.315]    [Pg.26]    [Pg.68]    [Pg.79]    [Pg.117]    [Pg.129]    [Pg.301]    [Pg.128]    [Pg.390]    [Pg.116]    [Pg.122]    [Pg.656]    [Pg.670]    [Pg.83]    [Pg.91]    [Pg.99]    [Pg.144]    [Pg.150]    [Pg.464]    [Pg.468]   


SEARCH



Augmentative

Augmented

Augmenting

Gauge-including projector-augmented

Projector

Wave gauge

© 2024 chempedia.info