Evidence map›Paper›PMID 40407348›Full record

ArticleIUCrJ2025

On the flexibility of the multipole model refinement. A DFT benchmark study of the tetrakis(μ-acetato)diaquadicopper model system.

Andrej Hlinčík, Tadeáš Fülöp, Peter Herich, Jozef Kožíšek, Karol Lušpai, Lukáš Bučinský

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In one paragraph

Article in IUCrJ, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

What it found

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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

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3 · Its place in the literature

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0 citing papers in PubMed.

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4 · The record

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5 · Who and what money

Authors and funding

6 authors.

Andrej HlinčíkInstitute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37, Bratislava, Slovak Republic.
Tadeáš FülöpInstitute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37, Bratislava, Slovak Republic.
Peter HerichInstitute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37, Bratislava, Slovak Republic.ORCID 0000-0003-4758-0009
Jozef KožíšekInstitute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37, Bratislava, Slovak Republic.ORCID 0000-0003-4834-6636
Karol LušpaiInstitute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37, Bratislava, Slovak Republic.
Lukáš BučinskýInstitute of Physical Chemistry and Chemical Physics, Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava, Radlinského 9, SK-812 37, Bratislava, Slovak Republic.

Funding

Agentúra na Podporu Výskumu a Vývoja APVV-20-0213Agentúra na Podporu Výskumu a Vývoja APVV-23-0195Slovenská technická univerzita v Bratislave 1350Vedecká Grantová Agentúra MŠVVaŠ SR a SAV 1/0175/23Vedecká Grantová Agentúra MŠVVaŠ SR a SAV 1/0324/24
6 · The paper itself

Abstract

In this study, the flexibility of the multipole Hansen-Coppens (HC) model refinement is investigated on calculated structure factors from a DFT reference for the tetrakis(μ-acetato)diaquadicopper model system (CCDC reference 1811668). The effect of the resolution [sin(θ)/λ], the Cu scattering factor, the inclusion of anisotropic displacement parameters and the positions of the atoms in the refinement are considered in terms of statistical error analysis, residual and deformation density maps, Atoms In Molecules parameters, d-orbital populations, and others. The choice of the neutral Cu scattering factor in the HC refinement is found to give the most satisfactory results for most of the monitored parameters, despite the formal Cu

Indexed as

ab initio studiesbenchmarkingcomputational modelingdensity functional theoryDFTexperimental errorsHansen–Coppens modelmaterials modelingmolecular crystalsmolecular simulationsmultipole model

Identifiers

PMID40407348
PMCPMC12224076

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