Evidence map›Paper›PMID 39276242›Full record

ArticleJournal of molecular modeling2024

On the link between the reaction force constant and conceptual DFT.

Carlos Cárdenas, Paul W Ayers, Debajit Chakraborty, Tatiana Gómez, Andrea Echeverri, Francisco Munoz, Patricio Fuentealba

Abstract read
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In one paragraph

Article in Journal of molecular modeling, 2024. 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

7 authors.

Carlos CárdenasDepartmento de Física, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Casilla 653, Santiago, Chile. cardena@uchile.cl.
Paul W AyersDepartment of Chemistry and Chemical Biology, McMaster University, Hamilton, Ontario, L8S 4M1, Canada. ayers@mcmaster.ca.
Debajit ChakrabortyDepartment of Physics, Wake Forest University, Winston-Salem, NC, 27109, USA.
Tatiana GómezTheoretical and Computational Chemistry Center, Institute of Applied Chemical Sciences, Faculty of Engineering, Universidad Autonoma de Chile, Avenida Pedro de Valdivia 425, Santiago, Chile.
Andrea EcheverriDepartmento de Física, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Casilla 653, Santiago, Chile.
Francisco MunozDepartmento de Física, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Casilla 653, Santiago, Chile.
Patricio FuentealbaDepartmento de Física, Facultad de Ciencias, Universidad de Chile, Las Palmeras 3425, Casilla 653, Santiago, Chile.

Funding

Centro para el Desarrollo de la Nanociencia y la Nanotecnología AFB 220001Fondo Nacional de Desarrollo Científico y Tecnológico 1220366, 3240387, 1231487
6 · The paper itself

Abstract

contextThe reaction force constant (

methodsThe internal reaction path for the proton transfer in SNOH, chemical potential, and nuclear softness were computed using DFT with B3LYP exchange-correlation functional and 6-311++G(d,2p) basis set.

Indexed as

Conceptual DFTNuclear softnessReactivityRection force constant

Identifiers

PMID39276242

What OpenQuestion holds

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Registered trials

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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.