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Laplaza, Rubén, Polo, Victor, Contreras-García, Julia (2019) Localizing electron density errors in density functional theory. Physical Chemistry Chemical Physics, 21 (37). 20927-20938 doi:10.1039/c9cp02806d

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Reference TypeJournal (article/letter/editorial)
TitleLocalizing electron density errors in density functional theory
JournalPhysical Chemistry Chemical Physics
AuthorsLaplaza, RubénAuthor
Polo, VictorAuthor
Contreras-García, JuliaAuthor
Year2019Volume21
Issue37
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c9cp02806dSearch in ResearchGate
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Mindat Ref. ID4037774Long-form Identifiermindat:1:5:4037774:4
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Full ReferenceLaplaza, Rubén, Polo, Victor, Contreras-García, Julia (2019) Localizing electron density errors in density functional theory. Physical Chemistry Chemical Physics, 21 (37). 20927-20938 doi:10.1039/c9cp02806d
Plain TextLaplaza, Rubén, Polo, Victor, Contreras-García, Julia (2019) Localizing electron density errors in density functional theory. Physical Chemistry Chemical Physics, 21 (37). 20927-20938 doi:10.1039/c9cp02806d
In(2019) Physical Chemistry Chemical Physics Vol. 21 (37) Royal Society of Chemistry (RSC)

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Landeros-Rivera, Bruno, Gallegos, Miguel, Munárriz, Julen, Laplaza, Rubén, Contreras-García, Julia (2022) New venues in electron density analysis. Physical Chemistry Chemical Physics, 24 (36) 21538-21548 doi:10.1039/d2cp01517j
Munárriz, Julen, Laplaza, Rubén, Martín Pendás, A., Contreras-García, Julia (2019) A first step towards quantum energy potentials of electron pairs. Physical Chemistry Chemical Physics, 21 (8). 4215-4223 doi:10.1039/c8cp07509c
Laplaza, Rubén, Boto, Roberto A., Contreras-García, Julia, Montero-Campillo, M. Merced (2020) Steric clash in real space: biphenyl revisited. Physical Chemistry Chemical Physics, 22 (37) 21251-21256 doi:10.1039/d0cp03359f
Laplaza, Rubén, Polo, Victor, Contreras-García, Julia (2020) A Bond Charge Model Ansatz for Intrinsic Bond Energies: Application to C–C Bonds. The Journal of Physical Chemistry A, 124 (1). 176-184 doi:10.1021/acs.jpca.9b10251
Peccati, Francesca, Laplaza, Rubén, Contreras-García, Julia (2019) Overcoming Distrust in Solid State Simulations: Adding Error Bars to Computational Data. The Journal of Physical Chemistry C, 123 (8). 4767-4772 doi:10.1021/acs.jpcc.8b10510
Miranda, David A., Bueno, Paulo R. (2016) Density functional theory and an experimentally-designed energy functional of electron density. Physical Chemistry Chemical Physics, 18 (37). 25984-25992 doi:10.1039/c6cp01659f
Lefebvre, Corentin, Rubez, Gaëtan, Khartabil, Hassan, Boisson, Jean-Charles, Contreras-García, Julia, Hénon, Eric (2017) Accurately extracting the signature of intermolecular interactions present in the NCI plot of the reduced density gradient versus electron density. Physical Chemistry Chemical Physics, 19 (27). 17928-17936 doi:10.1039/c7cp02110k
POLO, VICTOR, KRAKA, ELFI, CREMER, DIETER (2002) Electron correlation and the self-interaction error of density functional theory. Molecular Physics, 100. 1771-1790 doi:10.1080/00268970110111788
Morgante, Pierpaolo, Peverati, Roberto (2019) Statistically representative databases for density functional theory via data science. Physical Chemistry Chemical Physics, 21 (35). 19092-19103 doi:10.1039/c9cp03211h
Geng, Ming, Jónsson, Hannes (2019) Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure. Physical Chemistry Chemical Physics, 21 (3). 1009-1013 doi:10.1039/c8cp06702c
Laplaza, Rubén, Cárdenas, Carlos, Chaquin, Patrick, Contreras‐García, Julia, Ayers, Paul W. (2021) Orbital energies and nuclear forces in DFT : Interpretation and validation. Journal of Computational Chemistry, 42 (5) 334-343 doi:10.1002/jcc.26459
 
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