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Pickard, Chris J., Mauri, Francesco (2001) All-electron magnetic response with pseudopotentials: NMR chemical shifts. Physical Review B, 63 (24) doi:10.1103/physrevb.63.245101

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Reference TypeJournal (article/letter/editorial)
TitleAll-electron magnetic response with pseudopotentials: NMR chemical shifts
JournalPhysical Review B
AuthorsPickard, Chris J.Author
Mauri, FrancescoAuthor
Year2001 (May 10)Volume63
Issue24
PublisherAmerican Physical Society (APS)
DOIdoi:10.1103/physrevb.63.245101Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID14157057Long-form Identifiermindat:1:5:14157057:2
GUID0
Full ReferencePickard, Chris J., Mauri, Francesco (2001) All-electron magnetic response with pseudopotentials: NMR chemical shifts. Physical Review B, 63 (24) doi:10.1103/physrevb.63.245101
Plain TextPickard, Chris J., Mauri, Francesco (2001) All-electron magnetic response with pseudopotentials: NMR chemical shifts. Physical Review B, 63 (24) doi:10.1103/physrevb.63.245101
In(2001, May) Physical Review B Vol. 63 (24) American Physical Society (APS)

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Yates, Jonathan R., Pickard, Chris J., Mauri, Francesco (2007) Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials. Physical Review B, 76 (2) doi:10.1103/physrevb.76.024401
Pickard, Chris J., Mauri, Francesco (2003) Nonlocal Pseudopotentials and Magnetic Fields. Physical Review Letters, 91 (19). doi:10.1103/physrevlett.91.196401
d’Avezac, Mayeul, Marzari, Nicola, Mauri, Francesco (2007) Spin and orbital magnetic response in metals: Susceptibility and NMR shifts. Physical Review B, 76 (16) doi:10.1103/physrevb.76.165122
Yates, Jonathan R., Pickard, Chris J., Payne, Mike C., Mauri, Francesco (2003) Relativistic nuclear magnetic resonance chemical shifts of heavy nuclei with pseudopotentials and the zeroth-order regular approximation. The Journal of Chemical Physics, 118 (13). 5746-5753 doi:10.1063/1.1541625
Mauri, Francesco, Vast, Nathalie, Pickard, Chris J. (2001) Atomic Structure of IcosahedralB4CBoron Carbide from a First Principles Analysis of NMR Spectra. Physical Review Letters, 87 (8). doi:10.1103/physrevlett.87.085506
Profeta, Mickael, Mauri, Francesco (2001) Theory of resonant Raman scattering of tetrahedral amorphous carbon. Physical Review B, 63 (24) doi:10.1103/physrevb.63.245415
Marques, Miguel A. L., d’Avezac, Mayeul, Mauri, Francesco (2006) Magnetic response and NMR spectra of carbon nanotubes fromab initiocalculations. Physical Review B, 73 (12) doi:10.1103/physrevb.73.125433
Mauri, Francesco, Pfrommer, Bernd G., Louie, Steven G. (1999) Signature of surface states on NMR chemical shifts: A theoretical prediction. Physical Review B, 60 (4) 2941-2945 doi:10.1103/physrevb.60.2941
Ohno, Kaoru, Mauri, Francesco, Louie, Steven G. (1997) Magnetic susceptibility of semiconductors by an all-electron first-principles approach. Physical Review B, 56 (3) 1009-1012 doi:10.1103/physrevb.56.1009
Pickard, Chris J., Mauri, Francesco (2002) First-Principles Theory of the EPRgTensor in Solids: Defects in Quartz. Physical Review Letters, 88 (8). doi:10.1103/physrevlett.88.086403
Winkler, Björn, Pickard, Chris J., Segall, M. D., Milman, Victor (2001) Density-functional study of charge disordering inCs2Au(I)Au(III)Cl6under pressure. Physical Review B, 63 (21) doi:10.1103/physrevb.63.214103
 
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