Template:Cite: Difference between revisions
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bib=H. M. Petrilli, P. E. Blöchl, P. Blaha, and K. Schwarz, ''Electric-field-gradient calculations using the projector augmented wave method'', Phys. Rev. B '''57''', 14690 (1998).| | bib=H. M. Petrilli, P. E. Blöchl, P. Blaha, and K. Schwarz, ''Electric-field-gradient calculations using the projector augmented wave method'', Phys. Rev. B '''57''', 14690 (1998).| | ||
link=https://doi.org/10.1103/PhysRevB.57.14690 | link=https://doi.org/10.1103/PhysRevB.57.14690 | ||
}}{{ | |||
Reference|key=pyykko:molphys:2008|show={{{1}}}| | |||
bib=P. Pyykkö, ''Year-2008 nuclear quadrupole moments'', Mol. Phys. '''106''', 1965-1974 (2008).| | |||
link=https://doi.org/10.1080/00268970802018367 | |||
}}{{ | |||
Reference|key=pyykko:molphys:2017|show={{{1}}}| | |||
bib=P. Pyykkö, ''Year-2017 nuclear quadrupole moments'', Mol. Phys. '''116''', 1328-1338 (2018).| | |||
link=https://doi.org/10.1080/00268976.2018.1426131 | |||
}}{{ | |||
Reference|key=pickard:prb:2001|show={{{1}}}| | |||
bib=C. J. Pickard, F. Mauri, ''All-electron magnetic response with pseudopotentials: NMR chemical shifts'', Phys. Rev. B '''63''', 245101 (2001).| | |||
link=https://doi.org/10.1103/PhysRevB.63.245101 | |||
}}{{ | |||
Reference|key=yates:prb:2007|show={{{1}}}| | |||
bib=J. R. Yates, C. J. Pickard, F. Mauri, ''Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials'', Phys. Rev. B '''76''', 024401 (2007).| | |||
link=https://doi.org/10.1103/PhysRevB.76.024401 | |||
}}{{ | |||
Reference|key=mason:ssn:1993|show={{{1}}}| | |||
bib=J. Mason, ''Conventions for the reporting of nuclear magnetic shielding (or shift) tensors suggested by participants in the NATO ARW on NMR shielding constants at the University of Maryland, College Park, July 1992'', Solid State Nucl. Magn. Reson. '''2''', 285 (1993).| | |||
link=https://doi.org/10.1016/0926-2040(93)90010-K | |||
}}{{ | |||
Reference|key=gregor:jcp:1999|show={{{1}}}| | |||
bib=T. Gregor, F. Mauri, R. Car, ''A comparison of methods for the calculation of NMR chemical shifts'', J. Chem. Phys. '''111''', 1815 (1999).| | |||
link=https://doi.org/10.1063/1.479451 | |||
}}{{ | |||
Reference|key=dewijs:jcp:2017|show={{{1}}}| | |||
bib=F. Vasconcelos, G.A. de Wijs, R. W. A. Havenith, M. Marsman, G. Kresse, ''Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods'', J. Chem. Phys. 139, 014109 (2013).| | |||
link=https://doi.org/10.1063/1.4810799 | |||
}}{{ | |||
Reference|key=dewijs:jcp:2018|show={{{1}}}| | |||
bib=G.A. de Wijs, G. Kresse, R. W. A. Havenith, M. Marsman, ''Comparing GIPAW with numerically exact chemical shieldings: The role of two-center contributions to the induced current'', J. Chem. Phys. 155, 234101 (2021).| | |||
link=https://doi.org/10.1063/5.0069637 | |||
}}{{ | |||
Reference|key=jenssen:pccp:2016|show={{{1}}}| | |||
bib=S.R. Jensen, T. Flå, D. Jonsson, R.S. Monstad, K. Ruud, L. Frediani, ''Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved'', Phys. Chem. Chem. Phys. 18, 21145 (2016).| | |||
link=https://doi.org/10.1039/C6CP01294A | |||
}} | }} |
Latest revision as of 15:41, 25 February 2025
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