Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1016/j.biopsych.2017.07.016 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Machine learning accelerated nonadiabatic dynamics simulations of materials with excitonic effects.
J Chem Phys
January 2025
Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, China.
This study presents an efficient methodology for simulating nonadiabatic dynamics of complex materials with excitonic effects by integrating machine learning (ML) models with simplified Tamm-Dancoff approximation (sTDA) calculations. By leveraging ML models, we accurately predict ground-state wavefunctions using unconverged Kohn-Sham (KS) Hamiltonians. These ML-predicted KS Hamiltonians are then employed for sTDA-based excited-state calculations (sTDA/ML).
View Article and Find Full Text PDFIdentifying the Gaps in Human Papillomavirus (HPV) Vaccine Uptake: An Exploratory Factor Analysis of Adults in Tennessee.
Vaccines (Basel)
December 2024
Department of Environmental, Agricultural & Occupational Health, College of Public Health, University of Nebraska Medical Center, Omaha, NE 68198, USA.
Human papillomavirus (HPV) remains the most prevalent sexually transmitted infection in the United States (U.S.).
View Article and Find Full Text PDFCondensation and Synchronization in Aligning Chiral Active Matter.
Phys Rev Lett
December 2024
Center for Soft Condensed Matter Physics and Interdisciplinary Research, Soochow University, Suzhou 215006, China.
We show that spontaneous density segregation in dense systems of aligning circle swimmers is a condensation phenomenon at odds with the phase separation scenarios usually observed in two-dimensional active matter. The condensates, which take the form of vortices or rotating polar packets, can absorb a finite fraction of the particles in the system, and keep a finite or slowly growing size as their mass increases. Our results are obtained both at particle and continuous levels.
View Article and Find Full Text PDFPercolation theory-based KMC simulation for scaled Fe-FET based multi-bit computing-in-memory with temperature compensation strategy.
Nanotechnology
January 2025
Chinese Academy of Sciences, Institute of Microelectronics, No.3, Beitucheng West Road, Chaoyang District, beijing, 100029, CHINA.
In this letter, we investigated the impact of percolation transport mechanisms on ferroelectric field effect transistor (FeFET) multi-value storage with Kinetic Monte-Carlo (KMC) simulation considering aspect ratio and temperature dependencies. It is found that the portion of the ferroelectric polarization, which dominated the threshold voltage shift of the FeFET, increases when aspect ratio of device decreases. Moreover, randomness of percolation path formation and variations of equivalent conductance can be suppressed, indicating mitigation of device-to-device variations and enhancement of separation of individual states.
View Article and Find Full Text PDFAssociation Kinetics for Perfluorinated -Alkyl Radicals.
J Phys Chem A
December 2024
Chemical Sciences and Engineering Division, Argonne National Laboratory, Lemont, Illinois 60439, United States.
Radical-radical reaction channels are important in the pyrolysis and oxidation chemistry of perfluoroalkyl substances (PFAS). In particular, unimolecular dissociation reactions within unbranched -perfluoroalkyl chains, and their corresponding reverse barrierless association reactions, are expected to be significant contributors to the gas-phase thermal decomposition of families of species such as perfluorinated carboxylic acids and perfluorinated sulfonic acids. Unfortunately, experimental data for these reactions are scarce and uncertain.
View Article and Find Full Text PDFWant 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!