Template:Cite: Difference between revisions

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Reference|key=nose:jcp:1984|show={{{1}}}|
Reference|key=nose:jcp:1984|show={{{1}}}|
bib= S. Nosé, J. Chem. Phys. '''81''', 511 (1984).|
bib= S. Nosé, J. Chem. Phys. '''81''', 511 (1984).|
link=https://doi.org/10.1063/1.447334
link=https://doi.org/10.1063/1.447334
}}{{
}}{{
Reference|key=nose:ptp:1991|show={{{1}}}|
Reference|key=nose:ptp:1991|show={{{1}}}|
bib= S. Nosé, Prog. Theor. Phys. Suppl. '''103''', 1 (1991).|
bib= S. Nosé, Prog. Theor. Phys. Suppl. '''103''', 1 (1991).|
link=https://doi.org/10.1143/PTPS.103.1
link=https://doi.org/10.1143/PTPS.103.1
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Reference|key=hetenyi:jcp:2004|show={{{1}}}|  
Reference|key=hetenyi:jcp:2004|show={{{1}}}|  
bib=B. Hetényi, F. De Angelis, P. Giannozzi and R. Car, ''Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water '',  J. Chem. Phys. 120, 8632 (2004).|  
bib=B. Hetényi, F. De Angelis, P. Giannozzi, and R. Car, ''Calculation of near-edge x-ray-absorption fine structure at finite temperatures: spectral signatures of hydrogen bond breaking in liquid water '',  J. Chem. Phys. 120, 8632 (2004).|  
link=https://doi.org/10.1063/1.1703526
link=https://doi.org/10.1063/1.1703526
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Reference|key=meng:prm:2024|show={{{1}}}|
Reference|key=meng:prm:2024|show={{{1}}}|
bib=F. Meng, B. Maurer, F. Peschel, S. Selcuk, M. Hybertsen, X. Qu, C. Vorwerk, C. Draxl, J. Vinson, D. Lu, ''Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds'' , Phys. Rev. Materials ''8'', 013801 (2024)|
bib=F. Meng, B. Maurer, F. Peschel, S. Selcuk, M. Hybertsen, X. Qu, C. Vorwerk, C. Draxl, J. Vinson, and D. Lu, ''Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds'' , Phys. Rev. Materials ''8'', 013801 (2024)|
link=http://dx.doi.org/10.1103/PhysRevMaterials.8.013801
link=http://dx.doi.org/10.1103/PhysRevMaterials.8.013801
}}{{
}}{{
Reference|key=liang:prl:2017|show={{{1}}}|
Reference|key=liang:prl:2017|show={{{1}}}|
bib=Y. Liang, J. Vinson, S. Pemmaraju, W. S. Drisdell, E. L. Shirley, D. Prendergast, ''Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory'', Phys. Rev. Lett. ''118'', 096402 (2017)|
bib=Y. Liang, J. Vinson, S. Pemmaraju, W. S. Drisdell, E. L. Shirley, and D. Prendergast, ''Accurate X-Ray Spectral Predictions: An Advanced Self-Consistent-Field Approach Inspired by Many-Body Perturbation Theory'', Phys. Rev. Lett. ''118'', 096402 (2017)|
link=http://dx.doi.org/10.1103/PhysRevLett.118.096402
link=http://dx.doi.org/10.1103/PhysRevLett.118.096402
}}{{
}}{{
Reference|key=kotliar:rmp:2006|show={{{1}}}|
Reference|key=kotliar:rmp:2006|show={{{1}}}|
bib=G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, C. A. Marianetti, ''Electronic structure calculations with dynamical mean-field theory'', Rev. Mod. Phys. ''78'', 865 (2006)|
bib=G. Kotliar, S. Y. Savrasov, K. Haule, V. S. Oudovenko, O. Parcollet, and C. A. Marianetti, ''Electronic structure calculations with dynamical mean-field theory'', Rev. Mod. Phys. ''78'', 865 (2006)|
link=https://link.aps.org/doi/10.1103/RevModPhys.78.865
link=https://link.aps.org/doi/10.1103/RevModPhys.78.865
}}{{
}}{{
Reference|key=salpeter:pr:1951|show={{{1}}}|
Reference|key=salpeter:pr:1951|show={{{1}}}|
bib=E. E. Salpeter, H. A. Bethe, ''A Relativistic Equation for Bound-State Problems'', Phys. Rev. ''84'', 1232-1242 (1951)|
bib=E. E. Salpeter and H. A. Bethe, ''A Relativistic Equation for Bound-State Problems'', Phys. Rev. ''84'', 1232-1242 (1951)|
link=http://dx.doi.org/10.1103/PhysRev.84.1232
link=http://dx.doi.org/10.1103/PhysRev.84.1232
}}{{
}}{{
Reference|key=hanke:prl:1979|show={{{1}}}|
Reference|key=hanke:prl:1979|show={{{1}}}|
bib=W. Hanke, L. J. Sham, ''Many-Particle Effects in the Optical Excitations of a Semiconductor'', Phys. Rev. Lett. ''43'', 387-390 (1979)|
bib=W. Hanke and L. J. Sham, ''Many-Particle Effects in the Optical Excitations of a Semiconductor'', Phys. Rev. Lett. ''43'', 387-390 (1979)|
link=http://dx.doi.org/10.1103/PhysRevLett.43.387
link=http://dx.doi.org/10.1103/PhysRevLett.43.387
}}{{
}}{{
Reference|key=harris:pac:2008|show={{{1}}}|
Reference|key=harris:pac:2008|show={{{1}}}|
bib=R. Harris, E. Becker, S. Cabral de Menezes, P. Granger, R. Hoffman, K. Zilm, ''Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)'', Pure Appl. Chem. ''80'', 59-84 (2008)|
bib=R. Harris, E. Becker, S. Cabral de Menezes, P. Granger, R. Hoffman, and K. Zilm, ''Further conventions for NMR shielding and chemical shifts (IUPAC Recommendations 2008)'', Pure Appl. Chem. ''80'', 59-84 (2008)|
link=https://doi.org/10.1351/pac200880010059
link=https://doi.org/10.1351/pac200880010059
}}{{
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Reference|key=weil:bolton:2007|show={{{1}}}|   
Reference|key=weil:bolton:2007|show={{{1}}}|   
bib=J. Weil, J. Bolton, ''Electron Paramagnetic Resonance: Elementary Theory and Practical Applications'', (2007).|
bib=J. Weil and J. Bolton, ''Electron Paramagnetic Resonance: Elementary Theory and Practical Applications'', (2007).|
link=https://doi.org/10.1002/0470084987
link=https://doi.org/10.1002/0470084987
}}{{
}}{{
Reference|key=laws:bitter:jerschow:2002|show={{{1}}}|   
Reference|key=laws:bitter:jerschow:2002|show={{{1}}}|   
bib=D. Laws, H.-M. Bitter, A. Jerschow, ''Solid-State NMR Spectroscopic Methods in Chemistry'', (2002).|
bib=D. Laws, H.-M. Bitter, and A. Jerschow, ''Solid-State NMR Spectroscopic Methods in Chemistry'', (2002).|
link=https://doi.org/10.1002/1521-3773(20020902)41:17%3C3096::AID-ANIE3096%3E3.0.CO;2-X
link=https://doi.org/10.1002/1521-3773(20020902)41:17%3C3096::AID-ANIE3096%3E3.0.CO;2-X
}}{{
}}{{
Reference|key=reif:ashbrook:emsley:hong:2021|show={{{1}}}|   
Reference|key=reif:ashbrook:emsley:hong:2021|show={{{1}}}|   
bib=, B. Reif, S. Ashbrook, L. Emsley, M. Hong ''Solid-state NMR spectroscopy'', (2021).|
bib=, B. Reif, S. Ashbrook, L. Emsley, and M. Hong ''Solid-state NMR spectroscopy'', (2021).|
link=https://doi.org/10.1038/s43586-020-00002-1
link=https://doi.org/10.1038/s43586-020-00002-1
}}{{
Reference|key=neumann:mp:1996|show={{{1}}}|
bib=R. Neumann, R. H. Nobes, and N. C. Handy, ''Exchange functionals and potentials'', Mol. Phys. '''87''', 1 (1996).|
link=https://doi.org/10.1080/00268979600100011
}}{{
Reference|key=petrilli:prb:1998|show={{{1}}}|
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
}}{{
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
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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
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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
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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
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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).|
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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).|
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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
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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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