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Automated potential energy surface development and quasi-classical dynamics for the F- + SiH3I system.
J Chem Phys
November 2024
MTA-SZTE Lendület "Momentum" Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720, Hungary.
Article Synopsis
- The study focuses on developing a potential energy surface (PES) for the F- + SiH3I system, aiming to understand its gas-phase reactions using quasi-classical dynamics simulations.
- The PES is created using an automated process with Robosurfer, which handles various computational tasks and enhances the fitting set using a robust electronic structure calculation method, addressing potential issues in convergence and accuracy.
- Simulations reveal high reactivity in the system, with two primary product types (SN2 and proton abstraction) being observed, along with various other reactions, and the study also explores dynamics through trajectory animations.
X-linked Charcot-Marie-Tooth disease after SARS-CoV-2 vaccination mimicked stroke-like episodes: A case report.
World J Clin Cases
January 2023
Department of Neurology, The First Affiliated Hospital of Shenzhen University, Shenzhen 518000, Guangdong Province, China.
Background: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) vaccinations have been administered worldwide, with occasional reports of associated neurological complications. Specifically, the impact of vaccinations on individuals with X-linked Charcot-Marie-Tooth disease type 1 (CMTX1) is unclear. Patients with CMTX1 can have stroke-like episodes with posterior reversible encephalopathy syndrome on magnetic resonance imaging (MRI), although this is rare.
View Article and Find Full Text PDFFirst-Time Submassive Pulmonary Embolism Likely Caused by Testosterone-Enhancing Supplement.
Cureus
May 2022
Urology, Beaumont Hospital, Royal Oak, USA.
Pulmonary embolism (PE) is a potentially fatal occurrence with a broad spectrum of risk factors. A 75-year-old male presented to the emergency room with five days of shortness of breath, back pain, and hemoptysis. A CT angiogram demonstrated bilateral pulmonary emboli with a larger thrombus on the right, as well as signs of right heart strain.
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