ArticleNanomaterials (Basel, Switzerland)2023
TAO-DFT with the Polarizable Continuum Model.
Article in Nanomaterials (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- Assessing ZnScientific reports · 2026Article
- Optimization of B97-Type Density Functional Approximation, Global Hybrid, and Range-Separated Hybrid Energy Functionals with the D4 Dispersion Corrections in TAO-DFT.Journal of chemical theory and computation · 2025Article
- Synthesis, characterization, quantum chemical modelling, molecular docking, in silico and in vitro assessment of 3-(2-bromo-5-fluorophenyl))-1-(thiophen-2-yl)prop-2-en-1-one.Scientific reports · 2024Article
- Effect of Oriented External Electric Fields on the Electronic Properties of Linear Acenes: A Thermally Assisted Occupation DFT Study.Molecules (Basel, Switzerland) · 2024Article
- Electronic Properties of Graphene Nano-Parallelograms: A Thermally Assisted Occupation DFT Computational Study.Molecules (Basel, Switzerland) · 2024Article
- Real-Time Extension of TAO-DFT.Molecules (Basel, Switzerland) · 2023Article
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Authors and funding
2 authors.
Funding
Abstract
For the ground-state properties of gas-phase nanomolecules with multi-reference character, thermally assisted occupation (TAO) density functional theory (DFT) has recently been found to outperform the widely used Kohn-Sham DFT when traditional exchange-correlation energy functionals are employed. Aiming to explore solvation effects on the ground-state properties of nanomolecules with multi-reference character at a minimal computational cost, we combined TAO-DFT with the PCM (polarizable continuum model). In order to show its usefulness, TAO-DFT-based PCM (TAO-PCM) was used to predict the electronic properties of linear acenes in three different solvents (toluene, chlorobenzene, and water). According to TAO-PCM, in the presence of these solvents, the smaller acenes should have nonradical character, and the larger ones should have increasing polyradical character, revealing striking similarities to the past findings in the gas phase.
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Registered trials
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