Accurate density functional theory for noncovalent interactions in charged systems.

Heng Zhao, Balázs D Lőrincz, Tobias Henkes, Dénes Berta, Péter R Nagy, Alexandre Tkatchenko, Stefan Vuckovic

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Article in Science advances, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1citing papers in PubMed

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1 · What the graph read from it

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3 · Its place in the literature

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1 citing paper in PubMed.

Systematically Improvable and Locality Accelerated Enzymatic Reactivity Modeling: Toward Chemical Accuracy at Affordable Cost.Journal of chemical theory and computation · 2026
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5 · Who and what money

Authors and funding

7 authors.

Heng ZhaoDepartment of Chemistry, University of Fribourg, Fribourg 1700, Switzerland.ORCID 0009-0001-6162-9203

Balázs D LőrinczDepartment of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Budapest H-1111, Hungary.ORCID 0000-0002-7573-8099

Tobias HenkesDepartment of Physics and Materials Science, University of Luxembourg, Luxembourg City L-1511, Luxembourg.ORCID 0000-0002-7924-8302

Dénes BertaDepartment of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Budapest H-1111, Hungary.ORCID 0000-0002-8299-3784

Péter R NagyDepartment of Physical Chemistry and Materials Science, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, Budapest H-1111, Hungary.ORCID 0000-0001-6692-0879

Alexandre TkatchenkoDepartment of Physics and Materials Science, University of Luxembourg, Luxembourg City L-1511, Luxembourg.ORCID 0000-0002-1012-4854

Stefan VuckovicDepartment of Chemistry, University of Fribourg, Fribourg 1700, Switzerland.ORCID 0000-0002-0768-9176

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Accurately modeling noncovalent interactions (NCIs) involving charged systems remains an outstanding challenge in density functional theory (DFT), with implications across natural and life sciences, engineering, e.g., in biochemistry, catalysis, and materials science. For these interactions, the interplay between electrostatics, polarization, and dispersion leads to systematic errors of up to tens of kilocalories per mole in standard dispersion-enhanced DFT methods. We solve this problem by introducing (r

Identifiers

PMID42018633

DOI10.1126/sciadv.adz8521

PMCPMC13101883

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