We present a density functional for first-principles molecular dynamics simulations that includes the electrostatic effects of a continuous dielectric medium. It allows for numerical simulations of molecules in solution in a model polar solvent. We propose a smooth dielectric model function to model solvation into water and demonstrate its good numerical properties for total energy calculations and constant energy molecular dynamics.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1002/jcc.10069 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Impact of - and -Direction External Side Chains in Y-Series Acceptors on the Molecular Packing and Charge Carrier Dynamics of Organic Photovoltaics.
ACS Appl Mater Interfaces
January 2025
Department of Hydrogen and Renewable Energy, Kyungpook National University, Daegu 41566, Republic of Korea.
The side-chain directions in nonfullerene acceptors (NFAs) strongly influence the intermolecular interactions in NFAs; however, the influence of these side chains on the morphologies and charge carrier dynamics of Y6-based acceptors remains underexplored. In this study, we synthesize four distinct Y6-based acceptors, i.e.
View Article and Find Full Text PDFStructural transitions of ionic microgel solutions driven by circularly polarized electric fields.
Soft Matter
January 2025
Faculty of Physics, University of Vienna, Boltzmanngasse 5, 1090 Vienna, Austria.
In this work, a theoretical approach is developed to investigate the structural properties of ionic microgels induced by a circularly polarized (CP) electric field. Following a similar study on chain formation in the presence of linearly polarized fields [T. Colla , , 2018, , 4321-4337], we propose an effective potential between microgels which incorporates the field-induced interactions a static, time averaged polarizing charge at the particle surface.
View Article and Find Full Text PDFAnalytical Model for Atomic Relaxation in Twisted Moiré Materials.
Phys Rev Lett
December 2024
National University of Singapore, Department of Materials Science and Engineering, 9 Engineering Drive 1, Singapore 117575.
By virtue of being atomically thin, the electronic properties of heterostructures built from two-dimensional materials are strongly influenced by atomic relaxation. The atomic layers behave as flexible membranes rather than rigid crystals. Here we develop an analytical theory of lattice relaxation in twisted moiré materials.
View Article and Find Full Text PDFMultimodal Study of Murine Cardiovascular Remodeling: Four-Dimensional Ultrasound and Mass Spectrometry Imaging.
J Vis Exp
January 2025
Mechanical, Aerospace, and Biomedical Engineering, University of Tennessee;
Cardiovascular disease (CVD) is the leading cause of death in the United States. Damage in the cardiovascular system can be due to environmental exposure, trauma, drug toxicity, or numerous other factors. As a result, cardiac tissue and vasculature undergo structural changes and display diminished function.
View Article and Find Full Text PDFMining versatile feruloyl esterases: phylogenetic classification, structural features, and deep learning model.
Bioresour Bioprocess
January 2025
Key Laboratory of Pollution Exposure and Health Intervention of Zhejiang Province, College of Biological and Environment Engineering, Zhejiang Shuren University, Hangzhou, 310015, China.
Feruloyl esterases (FEs, EC 3.1.1.
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!