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1 Ergebnisse
1
Quantifying Delocalization and Static Correlation Errors by..:
Xeno De Vriendt (11513626)
;
Laurent Lemmens (11513629)
;
Stijn De Baerdemacker (11513632)
..
https://figshare.com/articles/journal_contribution/Quantifying_Delocalization_and_Static_Correlation_Errors_by_Imposing_Spin_Population_Redistributions_through_Constraints_on_Atomic_Domains/16725367. , 1753
Link:
https://doi.org/10.1021/acs.jctc.1c00326.s001
RT Journal T1
Quantifying Delocalization and Static Correlation Errors by Imposing (Spin)Population Redistributions through Constraints on Atomic Domains
UL https://suche.suub.uni-bremen.de/peid=base-ftsmithonian:oai:figshare.com:article_16725367&Exemplar=1&LAN=DE A1 Xeno De Vriendt (11513626) A1 Laurent Lemmens (11513629) A1 Stijn De Baerdemacker (11513632) A1 Patrick Bultinck (448475) A1 Guillaume Acke (1914529) YR 1753 K1 Biophysics K1 Cell Biology K1 Neuroscience K1 Biotechnology K1 static correlation error K1 small hydrogen chains K1 infinite bond distances K1 different bonding distances K1 static correlation errors K1 spin ) populations K1 approximate methods violate K1 flat plane conditions K1 plane conditions K1 resulting n K1 representable descriptions K1 reference data K1 proposed methodology K1 many possible K1 exact functional K1 exact energies K1 computationally illustrate K1 chemical insight K1 characterized sufficiently K1 atomic domains JF https://figshare.com/articles/journal_contribution/Quantifying_Delocalization_and_Static_Correlation_Errors_by_Imposing_Spin_Population_Redistributions_through_Constraints_on_Atomic_Domains/16725367 LK http://dx.doi.org/https://doi.org/10.1021/acs.jctc.1c00326.s001 DO https://doi.org/10.1021/acs.jctc.1c00326.s001 SF ELIB - SuUB Bremen
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