ArticleThe journal of physical chemistry. A2021
Interaction of Aromatic Molecules with Forsterite: Accuracy of the Periodic DFT-D4 Method.
Article in The journal of physical chemistry. A, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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4 citing papers in PubMed, 11 citations in OpenAlex.
- Therapeutic Innovation from Plant-Derived Thai Herbal Extracts: α-Glucosidase Inhibitory Activity, Mechanistic Insights and Formulation Potential of the Selected Thai Rejuvenation Remedy.Life (Basel, Switzerland) · 2026Article
- Mapping adsorption on ionic surfaces via a pairwise potential-based high-throughput approach.Journal of applied crystallography · 2025Article
- Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces.Journal of applied crystallography · 2024Article
- Adsorption of Polycyclic Aromatic Hydrocarbons and CACS earth & space chemistry · 2022Article
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Authors and funding
6 authors at 4 institutions in 3 countries.
Funding
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Abstract
Density functional theory (DFT) has provided deep atomic-level insights into the adsorption behavior of aromatic molecules on solid surfaces. However, modeling the surface phenomena of large molecules on mineral surfaces with accurate plane wave methods (PW) can be orders of magnitude more computationally expensive than localized atomic orbitals (LCAO) methods. In the present work, we propose a less costly approach based on the DFT-D4 method (PBE-D4), using LCAO, to study the interactions of aromatic molecules with the {010} forsterite (Mg
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