ArticleComputational and structural biotechnology journal2024
NanoConstruct: A web application builder of ellipsoidal nanoparticles for the investigation of their crystal growth, stability, and the calculation of atomistic descriptors.
Article in Computational and structural biotechnology journal, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Review on Predictive Models and Integration Strategies for Holistic Impact Assessment of Chemicals and Materials.Environmental science & technology · 2026Review
- Atom-level descriptors and explainable prediction of iron carbide nanoparticles' cytotoxicityNanoscale advances · 2026Article
- HydroNanoConstruct: A Web Application for Digital Construction, Crystal Growth Investigation, and Atomistic Descriptor Calculation of Hydrated Metal Oxide Nanoparticles Powered by the EosCloud Platform.Journal of chemical information and modeling · 2026Article
- Safe and sustainable by design with ML/AI: A transformative approach to advancing nanotechnology.Beilstein journal of nanotechnology · 2026Article
- Titania: an integrated tool for in silico molecular property prediction and NAM-based modeling.Molecular diversity · 2025Article
- NanoBioAccumulate: Modelling the uptake and bioaccumulation of nanomaterials in soil and aquatic invertebrates via the Enalos DIAGONAL Cloud Platform.Computational and structural biotechnology journal · 2024Article
- NanoTube Construct: A web tool for the digital construction of nanotubes of single-layer materials and the calculation of their atomistic descriptors powered by Enalos Cloud Platform.Computational and structural biotechnology journal · 2024Article
- Integrating high-performance computing, machine learning, data management workflows, and infrastructures for multiscale simulations and nanomaterials technologies.Beilstein journal of nanotechnology · 2024Article
Corrections and comments
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Authors and funding
9 authors.
Funding
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Abstract
NanoConstruct is a state-of-the-art computational tool that enables a) the digital construction of ellipsoidal neutral energy minimized nanoparticles (NPs) in vacuum through its graphical user-friendly interface, and b) the calculation of NPs atomistic descriptors. It allows the user to select NP's shape and size by inserting its ellipsoidal axes and rotation angle while the NP material is selected by uploading its Crystallography Information File (CIF). To investigate the stability of materials not yet synthesised, NanoConstruct allows the substitution of the chemical elements of an already synthesized material with chemical elements that belong into the same group and neighbouring rows of the periodic table. The process is divided into three stages: 1) digital construction of the unit cell, 2) digital construction of NP using geometry rules and keeping its stoichiometry and 3) energy minimization of the geometrically constructed NP and calculation of its atomistic descriptors. In this study, NanoConstruct was applied for the investigation of the crystal growth of Zirconia (ZrO
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