Template:Cite: Difference between revisions
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Reference|key=riemelmoser:jcp:2020|show={{{1}}}| | Reference|key=riemelmoser:jcp:2020|show={{{1}}}| | ||
bib=S. Riemelmoser, M. Kaltak, and G. Kresse, | bib=S. Riemelmoser, M. Kaltak, and G. Kresse, J. Chem. Phys. '''152(13)''', 134103 (2020).| | ||
link=https://doi.org/10.1063/5.0002246 | link=https://doi.org/10.1063/5.0002246 | ||
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Reference|key=kohn:pr:1965|show={{{1}}}| | Reference|key=kohn:pr:1965|show={{{1}}}| | ||
bib=W. Kohn and L. J. Sham, Phys. Rev. '''140''', A1133 (1965).| | bib=W. Kohn and L. J. Sham, ''Self-Consistent Equations Including Exchange and Correlation Effects'', Phys. Rev. '''140''', A1133 (1965).| | ||
link=https://doi.org/10.1103/PhysRev.140.A1133 | link=https://doi.org/10.1103/PhysRev.140.A1133 | ||
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Reference|key=chen:schleyer:2005|show={{{1}}}| | Reference|key=chen:schleyer:2005|show={{{1}}}| | ||
bib=Z. Chen, C. S. Wannere, C. Corminboeuf, | bib=Z. Chen, C. S. Wannere, C. Corminboeuf, R. Puchta, and P. von Ragué Schleyer, ''Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion'', Chem. Rev. 10, '''105''', 3842–3888 (2005).| | ||
link=https://doi.org/10.1021/cr030088+ | link=https://doi.org/10.1021/cr030088+ | ||
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bib=C. Cramer, Essentials of Computational Chemistry - Theories and Models (Second Edition, John Wiley and Sons, Chichester, 2004).| | bib=C. Cramer, Essentials of Computational Chemistry - Theories and Models (Second Edition, John Wiley and Sons, Chichester, 2004).| | ||
link=https://www.wiley.com/en-us/Essentials+of+Computational+Chemistry%3A+Theories+and+Models%2C+2nd+Edition-p-9780470091821 | link=https://www.wiley.com/en-us/Essentials+of+Computational+Chemistry%3A+Theories+and+Models%2C+2nd+Edition-p-9780470091821 | ||
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Reference|key=payne:1992|show={{{1}}}| | Reference|key=payne:1992|show={{{1}}}| | ||
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bib=https://github.com/dftd3| | bib=https://github.com/dftd3| | ||
link=https://github.com/dftd3/ | link=https://github.com/dftd3/ | ||
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Reference|key=skone:prb:2016|show={{{1}}}| | |||
bib=J. H. Skone, M. Govoni, and G. Galli, ''Nonempirical range-separated hybrid functionals for solids and molecules'', Phys. Rev. B '''93''', 235106 (2016).| | |||
link=http://doi.org/10.1103/PhysRevB.93.235106 | |||
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Reference|key=witte:jctc:2017|show={{{1}}}| | |||
bib=J. Witte, N. Mardirossian, J. B. Neaton, and M. Head-Gordon, ''Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?'', J. Chem. Theory Comput. '''13''', 2043 (2017).| | |||
link=http://dx.doi.org/10.1021/acs.jctc.7b00176 | |||
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Reference|key=smith:jpcl:2016|show={{{1}}}| | |||
bib=D. G. A. Smith, L. A. Burns, K. Patkowski, and C. D. Sherrill, ''Revised Damping Parameters for the D3 Dispersion Correction to Density Functional Theory'', J. Phys. Chem. Lett. '''7''', 2197 (2016).| | |||
link=http://dx.doi.org/10.1021/acs.jpclett.6b00780 | |||
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Reference|key=speelman:jcp:2025|show={{{1}}}| | |||
bib=T. Speelman, M.-T. Huebsch, R.W.A. Havenith, M. Marsman, G.A. de Wijs, ''NMR chemical shielding for solid-state systems using spin-orbit coupled ZORA GIPAW'', J. Chem. Phys. '''163''', 104115 (2025).| | |||
link=https://doi.org/10.1063/5.0278794 | |||
}}{{ | |||
Reference|key=lenthe:jcp:1993|show={{{1}}}| | |||
bib=E. van Lenthe, E. J. Baerends, and J. G. Snijders, ''Relativistic regular two-component Hamiltonians'', J. Chem. Phys. '''99''', 4597 (1993).| | |||
link=https://doi.org/10.1063/1.466059 | |||
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Reference|key=gilewicz:kryakin:2003|show={{{1}}}| | |||
bib=J. Gilewicz, Y. Kryakin, ''Froissart doublets in Padé approximation in the case of polynomial noise'', J. Comput. Appl. Math. '''153''', 235 (2003).| | |||
link=https://doi.org/10.1016/S0377-0427(02)00674-X | |||
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Reference|key=tran:arxiv:2026|show={{{1}}}| | |||
bib=F. Tran, S. Lehtola, S. Pittalis, and M. A. L. Marques, ''Semi-Local Exchange-Correlation Approximations in Density Functional Theory'', arXiv '''2602.17333''' (2026).| | |||
link=https://doi.org/10.48550/arXiv.2602.17333 | |||
}}{{ | |||
Reference|key=kaltak:prb:2025|show={{{1}}}| | |||
bib=M. Kaltak, A. Hampel, M. Schlipf, I. R. Reddy, B. Kim and G. Kresse, Phys. Rev. B '''112''', 245102 (2025).|link=https://doi.org/10.1103/m3gh-g6r6 | |||
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Reference|key=kaltak:prb:2025:2|show={{{1}}}| | |||
bib=M. Kaltak, I. R. Reddy and B. Kim, Phys. Rev. B '''111''', 195144 (2025).|link=https://doi.org/10.1103/PhysRevB.111.195144 | |||
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Reference|key=liborio:jcp:2018|show={{{1}}}| | |||
bib=L. Liborio, S. Sturniolo, and D. Jochym, ''Computational prediction of muon stopping sites using ab initio random structure searching (AIRSS)'', J. Chem. Phys. '''148''', 134114 (2018).| | |||
link=https://doi.org/10.1063/1.5024450 | |||
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Reference|key=angyan:jpa:2006|show={{{1}}}| | |||
bib=J. G. Ángyán, I. Gerber, and M. Marsman, ''Spherical harmonic expansion of short-range screened Coulomb interactions'', J. Phys. A: Math. Gen. '''39''', 8613 (2006).| | |||
link=http://dx.doi.org/10.1088/0305-4470/39/27/005 | |||
}}{{ | |||
Reference|key=louie:prb:1982|show={{{1}}}| | |||
bib=S. G. Louie, S. Froyen, and M. L. Cohen, ''Nonlinear ionic pseudopotentials in spin-density-functional calculations'', Phys. Rev. B '''26''', 1738 (1982).|link=https://doi.org/10.1103/PhysRevB.26.1738 | |||
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Reference|key=bucko:studt:jctc:2021|show={{{1}}}| | |||
bib=J. Amsler, P. N. Plessow, F. Studt, T. Bucko, ''Anharmonic Correction to Adsorption Free Energy from DFT-Based MD Using Thermodynamic Integration'', J. Chem. Theory Comput. '''17''', 1155-1169 (2021).| | |||
link=https://doi.org/10.1021/acs.jctc.0c01022 | |||
}}{{ | |||
Reference|key=bucko:studt:jctc:2023|show={{{1}}}| | |||
bib=J. Amsler, P. N. Plessow, F. Studt, T. Bucko, ''Anharmonic Correction to Free Energy Barriers from DFT-Based Molecular Dynamics Using Constrained Thermodynamic Integration'', J. Chem. Theory Comput. '''19''', 2455-2468 (2023).| | |||
link=https://doi.org/10.1021/acs.jctc.3c00169 | |||
}}{{ | |||
Reference|key=kirkwood:jcp:1935|show={{{1}}}| | |||
bib=J. Kirkwood, ''Statistical Mechanics of Fluid Mixtures'', J. Chem. Phys. '''3''', 300–313 (1935).| | |||
link=https://doi.org/10.1063/1.1749657 | |||
}} | }} | ||
Revision as of 08:47, 19 March 2026
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