Template:Cite: Difference between revisions
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Reference|key=kurth:ijqc:1999|show={{{1}}}| | Reference|key=kurth:ijqc:1999|show={{{1}}}| | ||
bib=S. Kurth, J. P. Perdew, and P. Blaha, ''Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs'', Int. J. Quantum Chem '''75''', 889 (1999).| | bib=S. Kurth, J. P. Perdew, and P. Blaha, ''Molecular and solid-state tests of density functional approximations: LSD, GGAs, and meta-GGAs'', Int. J. Quantum Chem. '''75''', 889 (1999).| | ||
link=https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5%3C889::AID-QUA54%3E3.0.CO;2-8 | link=https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5%3C889::AID-QUA54%3E3.0.CO;2-8 | ||
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Reference|key=vijay:arxiv:2024|show={{{1}}}| | Reference|key=vijay:arxiv:2024|show={{{1}}}| | ||
bib=S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Marsman, G. Kresse (2024).| | bib=S. Vijay, M. Schlipf, H. Miranda, F. Karsai, M. Marsman, G. Kresse, Manuscript in preparation (2024).| | ||
link=https://doi.org | link=https://doi.org | ||
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Reference|key=truhlar:jpc:1996|show={{{1}}}| | Reference|key=truhlar:jpc:1996|show={{{1}}}| | ||
bib=D. Truhlar, B. Garrett, S. Klippenstein, ''Current Status of Transition-State Theory'', J. Phys. Chem. '''100''', 12771 (1996).| | bib=D. Truhlar, B. Garrett, and S. Klippenstein, ''Current Status of Transition-State Theory'', J. Phys. Chem. '''100''', 12771 (1996).| | ||
link=https://doi.org/10.1039/C7CS00602K | link=https://doi.org/10.1039/C7CS00602K | ||
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Reference|key=henkelman:jcp:2012|show={{{1}}}| | |||
bib=D. Sheppard, P. Xiao, W. Chemelweski, D. Johnson, G. Henkelman, ''A generalized solid-state nudged elastic band method'', J. Chem. Phys. '''136''', 074103 (2012).| | |||
link=https://doi.org/10.1063/1.3684549 | |||
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Reference|key=mcquarrie:2000|show={{{1}}}| | |||
bib=D. McQuarrie, ''Statistical Mechanics'', (2000).| | |||
link=https://uscibooks.aip.org/books/statistical-mechanics/ | |||
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Reference|key=klein:2006|show={{{1}}}| | |||
bib=B. Ensing, M. De Vivo, Z. Liu, P. Moore, M. Klein, ''Metadynamics as a Tool for Exploring Free Energy Landscapes of Chemical Reactions'', Acc. Chem. Res. '''39''', 73 (2006)| | |||
link=https://doi.org/10.1021/ar040198i | |||
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Reference|key=tiwary:parrinello:2006|show={{{1}}}| | |||
bib=P. Tiwary, M. Parrinello, ''From Metadynamics to Dynamics'', Phys. Rev. Lett. '''111''', 230602 (2013).| | |||
link=https://doi.org/10.1103/PhysRevLett.111.230602 | |||
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Reference|key=gesvandtnerova:rucco:bucko:2021|show={{{1}}}| | |||
bib=M. Gešvandtnerová, D. Rocca, T. Bučko, ''Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory'', J. Catal. '''396''', 166 (2021).| | |||
link=https://doi.org/10.1016/j.jcat.2021.02.011 | |||
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Reference|key=lebeda:prl:2024|show={{{1}}}| | |||
bib=T. Lebeda, T. Aschebrock, and S. Kümmel, ''Balancing the Contributions to the Gradient Expansion: Accurate Binding and Band Gaps with a Nonempirical Meta-GGA'', Phys. Rev. Lett. '''133''', 136402 (2024).| | |||
link=https://doi.org/10.1103/PhysRevLett.133.136402 | |||
}}{{ | |||
Reference|key=aschebrock:prr:2019|show={{{1}}}| | |||
bib=T. Aschebrock and S. Kümmel, ''Ultranonlocality and accurate band gaps from a meta-generalized gradient approximation'', Phys. Rev. Res. '''1''', 033082 (2019)| | |||
link=https://doi.org/10.1103/PhysRevResearch.1.033082 | |||
}}{{ | |||
Reference|key=cai:jpcc:2024|show={{{1}}}| | |||
bib=Y. Cai, R. Michiels, F. De Luca, E. Neyts, X. Tu, A. Bogaerts, and N. Gerrits, J. Phys. Chem. C '''128''', 8611 (2024).| | |||
link=https://doi.org/10.1021/acs.jpcc.4c01110 | |||
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Reference|key=smeets:jpca:2019|show={{{1}}}| | |||
bib=E. W. S. Smeets, J. Voos, and G.-J. Kroes, J. Phys. Chem. A '''123''', 5395 (2019).| | |||
link=http://doi.org/10.1021/acs.jpca.9b02914 | |||
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Reference|key=macdonald:jpc:1979|show={{{1}}}| | |||
bib=A. H. MacDonald and S. H. Vosko, ''A relativistic density functional formalism'', J. Phys. C '''12''', 2977 (1979).| | |||
link=https://.doi.org/10.1088/0022-3719/12/15/007 | |||
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Reference|key=sharma:jctc:2018|show={{{1}}}| | |||
bib=Sharma, S., Gross, E. K. U., Sanna, A., and Dewhurst, J. K., ''Source-free exchange-correlation magnetic fields in density functional theory'', Journal of chemical theory and computation, '''14'''(3), 1247-1253 (2018).| | |||
link=https://.doi.org/10.1021/acs.jctc.7b01049 | |||
}} | }} |
Latest revision as of 13:46, 20 December 2024
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