The Importance of Going beyond the Independent Atom Model When Predicting UED Signals from Simulations.

Lewis Hutton, Andrés Moreno Carrascosa, Mats Simmermacher, Adam Kirrander

Abstract read

In one paragraph

Article in Journal of chemical theory and computation, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it

0cells of the map it votes in

0citing 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

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.

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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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.

Lewis HuttonPhysical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QZ, U.K.ORCID 0000-0002-7061-5030

Andrés Moreno CarrascosaPhysical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QZ, U.K.

Mats SimmermacherPhysical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QZ, U.K.

Adam KirranderPhysical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QZ, U.K.ORCID 0000-0002-3347-8137

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The level of theory required to predict ultrafast electron diffraction signals is investigated in photoexcited γ-butyrolactone. The total isotropic diffraction signal is calculated both with the independent atom model (IAM) and directly from

Identifiers

PMID42269097

DOI10.1021/acs.jctc.6c00207

PMCPMC13296531

What OpenQuestion holds

Textmetadata

LicenceCC BY

Read underepoch 390

Registered trials

None linked

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.