ArticleJournal of molecular modeling2019
Density functional theory study of π-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface.
Article in Journal of molecular modeling, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed, 64 citations in OpenAlex.
- Dipole Alignment and Layered Flow Structure in Pressure-Driven Water Transport through MoSThe journal of physical chemistry. B · 2026Article
- Adsorption of water on pristine graphene: a van der Waals density functional study with the vdW-C09 approach.Journal of molecular modeling · 2026Article
- Topological Analysis of Electron Density in Graphene/Benzene and Graphene/hBN.Materials (Basel, Switzerland) · 2025Article
- Article
- Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis.Journal of molecular modeling · 2023Article
- Ab initio study of water anchored in graphene pristine and vacancy-type defects.Journal of molecular modeling · 2023Article
- Graphene oxide and flavonoids as potential inhibitors of the spike protein of SARS-CoV-2 variants and interaction between ligands: a parallel study of molecular docking and DFT.Structural chemistry · 2023Article
- BIGDML-Towards accurate quantum machine learning force fields for materials.Nature communications · 2022Article
- Theoretical study of small aromatic molecules adsorbed in pristine and functionalised graphene.Journal of molecular modeling · 2021Article
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Authors and funding
4 authors at 2 institutions in 1 country.
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No grant is acknowledged in the PubMed record.
Abstract
We analyze the influence of different groups on the intermolecular energy of aromatic homodimers and on the interaction between a single aromatic molecule and a graphene surface. The analysis is performed for benzene, phenol, catechol, and dopamine. For calculating the energies, we employ density functional theory within the local density approximation (LDA-DFT). Our results show that the lowest intermolecular energies between the aromatic molecules are related to the T-shaped configurations. This lower energy results from the quadrupole interaction. In the case of the interaction between the graphene sheet and the aromatic molecules, the lowest energy configuration is the face to face. The adsorption energy of a molecule on a graphene surface involves π - π interactions that explain the face to face arrangement. These results provide insight into the manner by which substituents can be utilized in crystal engineering, supramolecular chemistry, bioinspired materials, formation of various molecular clusters, parameterization of force fields suitable for classical simulations, and design of novel sensing, drug delivery, and filters based on graphene.
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