ArticleInternational journal of molecular sciences2011
Nitrogen substituted phenothiazine derivatives: modelling of molecular self-assembling.
Article in International journal of molecular sciences, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
2 citing papers in PubMed.
- Density-functional tight-binding: basic concepts and applications to molecules and clusters.Advances in physics: X · 2020Article
- Enhanced semiempirical QM methods for biomolecular interactions.Computational and structural biotechnology journal · 2015Review
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Authors and funding
2 authors.
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Abstract
The study aims to present a detailed theoretical investigation of noncovalent intermolecular interactions between different π-π stacking nitrogen substituted phenothiazine derivatives by applying second-order Møller-Plesset perturbation (MP2), density functional (DFT) and semiempirical theories. The conformational stability of these molecular systems is mainly given by the dispersion-type electron correlation effects. The density functional tight-binding (DFTB) method applied for dimer structures are compared with the results obtained by the higher level theoretical methods. Additionally, the optimal configuration of the investigated supramolecular systems and their self-assembling properties are discussed.
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Registered trials
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