Evaluating the Role of Anharmonic Vibrations in Zeolite β Materials.

Owain T Beynon, Alun Owens, Christian Carbogno, Andrew J Logsdail

Abstract read

In one paragraph

Article in The journal of physical chemistry. C, Nanomaterials and interfaces, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it

0cells of the map it votes in

1citing papers in PubMed

–field-weighted citation impact

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.

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

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Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

Robust Computation and Analysis of Vibrational Spectra of Layered Framework Materials Including Host-Guest Interactions.Journal of chemical theory and computation · 2024
Article

4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

4 authors.

Owain T BeynonCardiff Catalysis Institute, Cardiff University, Park Place, Cardiff CF10 3AT, Wales, U.K.ORCID https://orcid.org/0000-0003-3165-4472

Alun OwensCardiff Catalysis Institute, Cardiff University, Park Place, Cardiff CF10 3AT, Wales, U.K.

Christian CarbognoThe NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Faradayweg 4-6, 14195 Berlin, Germany.ORCID https://orcid.org/0000-0003-0635-8364

Andrew J LogsdailCardiff Catalysis Institute, Cardiff University, Park Place, Cardiff CF10 3AT, Wales, U.K.ORCID https://orcid.org/0000-0002-2277-415X

Funding

Medical Research Council MR/T018372/1

6 · The paper itself

Abstract

The characterization of zeolitic materials is often facilitated by spectroscopic analysis of vibrations, which informs about the bonding character of the substrate and any adsorbents. Computational simulations aid the interpretation of the spectra but often ignore anharmonic effects that can affect the spectral characteristics significantly. Here, the impact of anharmonicity is demonstrated with a combination of dynamical and static simulations applied to the structures formed during the synthesis of Sn-BEA

Identifiers

PMID37609380

DOI10.1021/acs.jpcc.3c02863

PMCPMC10440812

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.