A semi-automated quantum-mechanical workflow for the generation of molecular monolayers and aggregates

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 161(12)

Published: Sept. 25, 2024

Organic electronics (OE) such as organic light-emitting diodes or solar cells represent an important and innovative research area to achieve global goals like environmentally friendly energy production. To accelerate OE material discovery, various computational methods are employed. For the initial generation of structures, a molecular cluster approach is Here, we present semi-automated workflow for monolayers aggregates using GFNn-xTB composite density functional theory (DFT-3c). Furthermore, novel D11A8MERO dye interaction benchmark with high-level coupled reference energies assessment efficient quantum chemical force-field methods. GFN2-xTB performs similar low-cost DFT, reaching DFT/mGGA accuracy at two orders magnitude lower cost. As example application, investigate influence aggregate size on optical electrical properties show that least four molecules in model needed qualitatively reasonable description.

Language: Английский

Perdew Festschrift editorial

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 160(24)

Published: June 24, 2024

This Special Issue of the Journal Chemical Physics is dedicated to work and life John P. Perdew. A short bio available within issue [J. Perdew, J. Chem. Phys. 160, 010402 (2024)]. Here, we briefly summarize key publications in density functional theory by Perdew his collaborators, followed a structured guide papers contributed this Issue.

Language: Английский

Comment on “Dispersion-corrected r2SCAN based double-hybrid functionals” [J. Chem. Phys. 159, 224103 (2023)]

The Journal of Chemical Physics, Journal Year: 2024, Volume and Issue: 161(5)

Published: Aug. 2, 2024

Language: Английский