Internalizing disorders rather than ADHD are risk factors for chronicity in pediatric migraine patients.

Background/aim: Migraine is a prevalent neurological disorder that can lead to disability in children and adolescents. It is frequently accompanied by psychiatric comorbidities, both internalizing and externalizing disorders. While the relationship between migraine and internalizing disorders has been studied, there is limited research on the link between migraine and attention deficit hyperactivity disorder (ADHD).

Understanding CO adsorption in MOFs combining atomic simulations and machine learning.

This study introduces a computational method integrating molecular simulations and machine learning (ML) to assess the CO adsorption capacities of synthesized and hypothetical metal-organic frameworks (MOFs) at various pressures. After extracting structural, chemical, and energy-based features of the synthesized and hypothetical MOFs (hMOFs), we conducted molecular simulations to compute CO adsorption in synthesized MOFs and used these simulation results to train ML models for predicting CO adsorption in hMOFs. Results showed that CO uptakes of synthesized MOFs and hMOFs are between 0.

Computational Simulations of Metal-Organic Frameworks to Enhance Adsorption Applications.

Metal-organic frameworks (MOFs), renowned for their exceptional porosity and crystalline structure, stand at the forefront of gas adsorption and separation applications. Shortly after their discovery through experimental synthesis, computational simulations quickly become an important method in broadening the use of MOFs by offering deep insights into their structural, functional, and performance properties. This review specifically addresses the pivotal role of molecular simulations in enlarging the molecular understanding of MOFs and enhancing their applications, particularly for gas adsorption.