Ab initio prediction for product stereo-specificity in the CH

Hue-Phuong Trac, Putikam Raghunath, Ming-Chang Lin

Abstract read

In one paragraph

Article in Journal of molecular modeling, 2025. 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

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

1 citing paper in PubMed.

Ab Initio Chemical Kinetics for Self- and Cross-Reactions ofThe journal of physical chemistry. A · 2026
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

3 authors.

Hue-Phuong TracDepartment of Applied Chemistry and Center for Emergent Functional Matter Science, National Yang Ming Chiao Tung University, Hsinchu, 300, Taiwan.

Putikam RaghunathDepartment of Applied Chemistry and Center for Emergent Functional Matter Science, National Yang Ming Chiao Tung University, Hsinchu, 300, Taiwan.

Ming-Chang LinDepartment of Applied Chemistry and Center for Emergent Functional Matter Science, National Yang Ming Chiao Tung University, Hsinchu, 300, Taiwan. chemmcl@emory.edu.ORCID http://orcid.org/0000-0003-3963-6017

Funding

National Science and Technology Council NSTC 111-2634-F-A49-007

6 · The paper itself

Abstract

contextThe stereo-specific production of syn- and anti-CH

methodsAll calculations were performed using Gaussian 16 software. Geometry, frequency, and IRC analysis calculations were conducted at the B3LYP/Aug-cc-PVTZ level of theory. The potential energy surface of the system was computed at the CCSD(T)/Aug-cc-PVTZ//B3LYP/Aug-cc-PVTZ level. The rate constants for individual product channels in the reaction, including the direct production of IO + CH

Indexed as

Ab initio MO calculationanti-CH3CHOOCH3CHI + O2syn-CH3CHOO

Identifiers

PMID40643725

DOI10.1007/s00894-025-06426-4

PMCPMC12254064

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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.