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Improving Bond Dissociations of Reactive Machine Learning Potentials through Physics-Constrained Data Augmentation.
J Chem Inf Model
January 2025
Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States.
In the field of computational chemistry, predicting bond dissociation energies (BDEs) presents well-known challenges, particularly due to the multireference character of reactive systems. Many chemical reactions involve configurations where single-reference methods fall short, as the electronic structure can significantly change during bond breaking. As generating training data for partially broken bonds is a challenging task, even state-of-the-art reactive machine learning interatomic potentials (MLIPs) often fail to predict reliable BDEs and smooth dissociation curves.
View Article and Find Full Text PDFProbing London Dispersion in Proton-Bound Onium Ions: Are Alkyl-Alkyl Steric Interactions Reliably Modeled?
J Am Chem Soc
January 2025
Laboratorium für Organische Chemie, Department of Chemistry and Applied Biosciences, ETH Zürich, Zürich 8093, Switzerland.
We report spectroscopic and spectrometric experiments that probe the London dispersion interaction between -butyl substituents in three series of covalently linked, protonated -pyridines in the gas phase. Molecular ions in the three test series, along with several reference molecules for control, were electrosprayed from solution into the gas phase and then probed by infrared multiphoton dissociation spectroscopy and trapped ion mobility spectrometry. The observed N-H stretching frequencies provided an experimental readout diagnostic of the ground-state geometry of each ion, which could be furthermore compared to a second, independent structural readout via the collision cross section.
View Article and Find Full Text PDFWhip-it Beyond Desserts: Causing Subacute Combined Degeneration - Case Report and Literature Review.
J Community Hosp Intern Med Perspect
January 2025
Internal Medicine Residency Program, Luminis Health Anne Arundel Medical Center, Annapolis, MD, USA.
Nitrous oxide (NO) has been increasingly used for recreational purposes due to its dissociative and euphoric properties. Exposure to NO results in the deactivation of in vivo vitamin B, leading to subsequent neurological sequelae due to vitamin B deficiency.7 Current management focuses on cessation of exposure and replacement therapy, yet patients may continue to suffer from permanent neurological damage.
View Article and Find Full Text PDFDissociative Trance Led to a Catastrophe: A Case Report.
Cureus
December 2024
Psychiatry, Dr. Kamal Psychiatric Hospital, Bethlehem, PSE.
Dissociation is a cognitive process that disrupts consciousness, identity, or memory. It is frequently used as a form of defense in response to significant stress or trauma. In serious situations, it might show as a dissociative disorder, which extremely impairs psychological functioning.
View Article and Find Full Text PDFIs there a link between Hepatitis A virus and Guillain-Barré syndrome? A systematic review of case reports.
eNeurologicalSci
March 2025
Neurosciences Research Center, Poursina Hospital, School of Medicine, Guilan University of Medical Sciences, Rasht, Iran.
Introduction: Guillain-Barré syndrome (GBS) is an inflammatory disorder of the peripheral nervous system, causing acute flaccid paralysis. There have been occasional reports linking Hepatitis A virus (HAV) to GBS. Here we aimed to evaluate the current literature on the association between GBS and HAV, exploring potential mechanisms and clinical implications.
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