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Rodríguez, Juan I., Bader, Richard F.W., Ayers, Paul W., Michel, Carine, Götz, Andreas W., Bo, Carles (2009) A high performance grid-based algorithm for computing QTAIM properties. Chemical Physics Letters, 472. 149-152 doi:10.1016/j.cplett.2009.02.081

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Reference TypeJournal (article/letter/editorial)
TitleA high performance grid-based algorithm for computing QTAIM properties
JournalChemical Physics Letters
AuthorsRodríguez, Juan I.Author
Bader, Richard F.W.Author
Ayers, Paul W.Author
Michel, CarineAuthor
Götz, Andreas W.Author
Bo, CarlesAuthor
Year2009 (April)Volume472
PublisherElsevier BV
DOIdoi:10.1016/j.cplett.2009.02.081Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID5924955Long-form Identifiermindat:1:5:5924955:9
GUID0
Full ReferenceRodríguez, Juan I., Bader, Richard F.W., Ayers, Paul W., Michel, Carine, Götz, Andreas W., Bo, Carles (2009) A high performance grid-based algorithm for computing QTAIM properties. Chemical Physics Letters, 472. 149-152 doi:10.1016/j.cplett.2009.02.081
Plain TextRodríguez, Juan I., Bader, Richard F.W., Ayers, Paul W., Michel, Carine, Götz, Andreas W., Bo, Carles (2009) A high performance grid-based algorithm for computing QTAIM properties. Chemical Physics Letters, 472. 149-152 doi:10.1016/j.cplett.2009.02.081
In(n.d.) Chemical Physics Letters Vol. 472. Elsevier BV

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Rodríguez, Juan I., Matta, Chérif F., Uribe, Emilbus A., Götz, Andreas W., Castillo-Alvarado, F.L., Molina-Brito, Bertha (2016) A QTAIM topological analysis of the P3HT⿿PCBM dimer. Chemical Physics Letters, 644. 157-162 doi:10.1016/j.cplett.2015.11.052
Rodríguez, Juan I., Köster, Andreas M., Ayers, Paul W., Santos-Valle, Ana, Vela, Alberto, Merino, Gabriel (2009) An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces. Journal of Computational Chemistry, 30 (7). 1082-1092 doi:10.1002/jcc.21134
Anderson, James S. M., Rodríguez, Juan I., Ayers, Paul W., Trujillo-González, Daniel E., Götz, Andreas W., Autschbach, Jochen, Castillo-Alvarado, Fray L., Yamashita, Koichi (2019) Molecular QTAIM Topology Is Sensitive to Relativistic Corrections. Chemistry - A European Journal, 25 (10). 2538-2544 doi:10.1002/chem.201804464
Anderson, James S. M., Rodríguez, Juan I., Ayers, Paul W., Götz, Andreas W. (2017) Relativistic (SR-ZORA) quantum theory of atoms in molecules properties. Journal of Computational Chemistry, 38 (2). 81-86 doi:10.1002/jcc.24520
Gutiérrez-González, Israel, Molina-Brito, Bertha, Götz, Andreas W., Castillo-Alvarado, F.L., Rodríguez, Juan I. (2014) Structural and electronic properties of the P3HT–PCBM dimer: A theoretical Study. Chemical Physics Letters, 612. 234-239 doi:10.1016/j.cplett.2014.08.030
Rodríguez, Juan I., Ayers, Paul W., Götz, Andreas W., Castillo-Alvarado, F. L. (2009) Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies. The Journal of Chemical Physics, 131 (2). 21101pp. doi:10.1063/1.3160670
Ayers, Paul W. (2007) Using reactivity indicators instead of the electron density to describe Coulomb systems. Chemical Physics Letters, 438. 148-152 doi:10.1016/j.cplett.2007.02.070
Rodríguez, Juan I., Thompson, David C., Ayers, Paul W., Köster, Andreas M. (2008) Numerical integration of exchange-correlation energies and potentials using transformed sparse grids. The Journal of Chemical Physics, 128 (22). 224103pp. doi:10.1063/1.2931563
Ayers, Paul W., Liu, Shubin, Li, Tonglei (2009) Chargephilicity and chargephobicity: Two new reactivity indicators for external potential changes from density functional reactivity theory. Chemical Physics Letters, 480. 318-321 doi:10.1016/j.cplett.2009.08.067
Matta, Chérif F., Sichinga, Martin, Ayers, Paul W. (2011) Information theoretic properties from the quantum theory of atoms in molecules. Chemical Physics Letters, 514. 379-383 doi:10.1016/j.cplett.2011.08.072
Duperrouzel, Corinne, Tecmer, Paweł, Boguslawski, Katharina, Barcza, Gergely, Legeza, Örs, Ayers, Paul W. (2015) A quantum informational approach for dissecting chemical reactions. Chemical Physics Letters, 621. 160-164 doi:10.1016/j.cplett.2015.01.005
 
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