Computational Modeling of the Mobility, Stability, and Al Positioning Ability of Cyclic Cationic Organic Structure-Directing Agents in AEI Zeolite.

Pau Ferri, Pieter Cnudde, Manuel Moliner, Veronique van Speybroeck, Mercedes Boronat

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Article in JACS Au, 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

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

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2 · The registry

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3 · Its place in the literature

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4 · The record

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5 · Who and what money

Authors and funding

5 authors.

Pau FerriInstituto de Tecnología Química, Universitat Politècnica de València-Consejo Superior de Investigaciones Científicas, Avenida de los Naranjos s/n, 46022 València, Spain.

Pieter CnuddeCenter for Molecular Modeling, Ghent University, Technologiepark 46, 9052 Zwijnaarde, Belgium.ORCID https://orcid.org/0000-0002-6735-0078

Manuel MolinerInstituto de Tecnología Química, Universitat Politècnica de València-Consejo Superior de Investigaciones Científicas, Avenida de los Naranjos s/n, 46022 València, Spain.ORCID https://orcid.org/0000-0002-5440-716X

Veronique van SpeybroeckCenter for Molecular Modeling, Ghent University, Technologiepark 46, 9052 Zwijnaarde, Belgium.ORCID https://orcid.org/0000-0003-2206-178X

Mercedes BoronatInstituto de Tecnología Química, Universitat Politècnica de València-Consejo Superior de Investigaciones Científicas, Avenida de los Naranjos s/n, 46022 València, Spain.ORCID https://orcid.org/0000-0002-6211-5888

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The stability and mobility of a set of organic structure-directing agents (OSDAs) with different molecular geometries and charge distribution confined within the pear-like cavities of neutral and Al-containing models of AEI zeolites have been investigated by using static density functional theory calculations and ab initio molecular dynamics simulations. The objective is to identify the role of electrostatic interactions between the OSDAs' positive charge at N

Identifiers

PMID40151238

DOI10.1021/jacsau.5c00094

PMCPMC11938027

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