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Reliability of interacting quantum atoms (IQA) data computed from post-HF densities : impact of the approximation used
Cukrowski, Ignacy
;
Polestshuk, Pavel M.
(
Royal Society of Chemistry
,
2017-05
)
On the stability of cis- and trans-2-butene isomers. An insight based on the FAMSEC, IQA and ETS-NOCV schemes
Cukrowski, Ignacy
;
Sagan, Filip
;
Mitoraj, Mariusz Pawel
(
Wiley
,
2016-12
)
Reliability of HF/IQA, B3LYP/IQA, and MP2/IQA data in interpreting the nature and strength of interactions
Cukrowski, Ignacy
(
Royal Society of Chemistry
,
2019-02
)
On the origin of the relative stability of Zn(II)NTA and Zn(II)NTPA metal complexes. An insight from the IQA, IQF, and pi-FARMS methods
Mangondo, Paidamwoyo
;
Cukrowski, Ignacy
(
Wiley
,
2017-02
)
Evaluating common QTAIM and NCI interpretations of the electron density concentration through IQA interaction energies and 1D cross-sections of the electron and deformation density distributions
Cukrowski, Ignacy
;
De Lange, Jurgens Hendrik
;
Adeyinka, Adedapo S.
;
Mangondo, Paidamwoyo
(
Elsevier
,
2015-02
)
Physical nature of interactions in ZnII complexes with 2,2′-bipyridyl : quantum theory of atoms in molecules (QTAIM), interacting quantum atoms (IQA), noncovalent interactions (NCI), and extended transition state coupled with natural orbitals for chemical valence (ETS-NOCV) comparative studies
Cukrowski, Ignacy
;
De Lange, Jurgens Hendrik
;
Mitoraj, Mariusz Pawel
(
American Chemical Society
,
2014-01
)
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Author
Cukrowski, Ignacy (6)
De Lange, Jurgens Hendrik (2)
Mangondo, Paidamwoyo (2)
Mitoraj, Mariusz Pawel (2)
Adeyinka, Adedapo S. (1)
Polestshuk, Pavel M. (1)
Sagan, Filip (1)
Subject
Interacting quantum atoms (IQA) (6)
Fragment attributed molecular system energy change (FAMSEC) (3)
Computational chemistry (2)
Quantum theory of atoms in molecules (QTAIM) (2)
2-butene (1)
AIMAll (1)
B3LYP (1)
BBC1 approximation (1)
BBC2 approximation (1)
Bipyridyl (1)
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2017 (2)
2014 (1)
2015 (1)
2016 (1)
2019 (1)
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