Lattice Gauge Theory
Mostrando 13-13 de 13 artigos, teses e dissertações.
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13. Intermolecular shielding contributions studied by modeling the 13C chemical-shift tensors of organic single crystals with plane waves
In order to predict accurately the chemical shift of NMR-active nuclei in solid phase systems, magnetic shielding calculations must be capable of considering the complete lattice structure. Here we assess the accuracy of the density functional theory gauge-including projector augmented wave method, which uses pseudopotentials to approximate the nodal structu
American Institute of Physics.