We report two novel roaming pathways for the H + CH → H + CH reaction by performing extensive quasiclassical trajectory calculations on a new, global, high-level machine learning-based potential energy surface. One corresponds to the acetylene-facilitated roaming pathway, where the H atom turns back from the acetylene + H channel and abstracts another H atom from acetylene. The other is the vinylidene-facilitated roaming, where the H atom turns back from the vinylidene + H channel and abstracts another H from vinylidene. The "double-roaming" pathways account for roughly 95% of the total cross section of the H + CH products at the collision energy of 70 kcal/mol. These computational results give valuable insights into the significance of the two isomers (acetylene and vinylidene) in chemical reaction dynamics and also the experimental search for roaming dynamics in this bimolecular reaction.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpclett.1c01045 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Interaction study of the effects of environmental exposure and gene polymorphisms of inflammatory and immune-active factors on chronic obstructive pulmonary disease.
Respir Res
January 2025
Center for Endemic Disease Control, Chinese Center for Disease Control and Prevention, Center for Chronic Disease Prevention and Control, Harbin Medical University, Harbin, 150081, People's Republic of China.
Background: Chronic obstructive pulmonary disease (COPD) is a heterogeneous disease, influenced by both environmental and genetic factors. Single nucleotide polymorphism (SNP) in the human genome may influence the risk of developing COPD and the response to treatment. We assessed the effects of gene polymorphism of inflammatory and immune-active factors and gene-environment interaction on risk of COPD in middle-aged and older Chinese individuals.
View Article and Find Full Text PDFAssociation of vitamin D receptor gene polymorphisms, metabolic features and susceptibility to polycystic ovary syndrome: a preliminary study.
Reprod Biomed Online
September 2024
UMF Iuliu Haţieganu, Cluj-Napoca, Romania.
Research Question: Are the combined genotypes and haplotypes of vitamin D receptor (VDR) gene polymorphisms (FokI, ApaI and TaqI) associated with susceptibility to polycystic ovary syndrome (PCOS) and metabolic features of the disease?
Design: This case-control study included 46 women with PCOS and 48 controls. Genotypes of the VDR gene were determined using the polymerase chain reaction-restriction fragment length polymorphism method. Waist circumference, and parameters of lipid and glucose metabolism were evaluated in all women.
O304 alleviates abdominal aortic aneurysm formation via AMPK/mTOR/MMP pathway activation.
Front Pharmacol
November 2024
Department of Vascular Surgery, The First Affiliated Hospital of Jinzhou Medical University, Jinzhou, Liaoning, China.
Background: Abdominal aortic aneurysm (AAA) rupture is a significant cause of mortality in the elderly population. Despite experimental models identifying promising pharmacological therapies, there is still a lack of pharmacological interventions for AAA prior to surgery. This study aims to evaluate the regulatory role of the novel adenosine monophosphate-activated protein kinase (AMPK) agonist O304 in AAA formation and explore its underlying molecular mechanisms.
View Article and Find Full Text PDFEvaluation of aortic stent endoleaks in the renally impaired patient with ferumoxytol-enhanced MR angiography.
Clin Imaging
February 2025
Department of Radiological Sciences, University of California, Los Angeles, Los Angeles, CA 90095, USA. Electronic address:
Purpose: To evaluate ferumoxytol-enhanced magnetic resonance angiography (FE-MRA) for assessment of endoleaks in patients with abdominal aortic aneurysms (AAA) and chronic kidney disease (CKD) status post endovascular aneurysm repair (EVAR).
Methods: Of 1854 patients who underwent FE-MRA at a single institution between 03/21/2014 and 08/21/2023, 21 patients with a history of AAA and CKD status post EVAR were retrospectively identified (IRB #13-001341). Multiplanar pre- and post-contrast HASTE, T1-VIBE, and high-resolution breath-held 3D MRA sequences were obtained, where a dose of 4 mg/kg of Ferumoxytol was infused over six minutes.
CircFNDC3B inhibits vascular smooth muscle cells proliferation in abdominal aortic aneurysms by targeting the miR-1270/PDCD10 axis.
Scand Cardiovasc J
December 2025
Maternal and Child Research Institute, Shunde Women and Children's Hospital of Guangdong Medical University, Foshan, P.R. China.
Article Synopsis
- The study explored how a specific circular RNA, circFNDC3B, influences the development of abdominal aortic aneurysm (AAA) by analyzing its expression levels in affected vs. normal tissues.
- Researchers used various assays to understand circFNDC3B's biological functions and molecular mechanisms, confirming that it is significantly more expressed in AAA tissues and has effects on vascular smooth muscle cell behavior.
- The findings indicate that circFNDC3B contributes to AAA progression by acting as a sponge for miR-1270, increasing levels of PDCD10, which is essential for understanding potential therapeutic targets for AAA treatment.
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!