ReviewRSC advances2021
A review on the use of DFT for the prediction of the properties of nanomaterials.
Review in RSC advances, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 31 papers.
What it found
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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.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
31 citing papers in PubMed.
- From Intermediate Epoxy Group to Stable Ether Bridge: Insights from DFT Study on Graphene Quantum Dots.Molecules (Basel, Switzerland) · 2026Article
- Recent Advances in Catalysts for Hydrogen Production: From Fossil-Derived Processes to Sustainable Water Electrolysis and Photocatalysis.ACS omega · 2026Review
- A review from fullerene dominance to non-fullerene innovation: theoretical perspective on next-generation organic photovoltaics.RSC advances · 2026Review
- Article
- Toward Efficient Hydrogen Production: Impact of Solid Solution of Tungsten on Nickel-Iron Hydroxide OER Catalysts.ACS catalysis · 2026Article
- The curious life of human mitochondrial SOD2.International journal of biological macromolecules · 2026Review
- First-Principle Study of AlCoCrFeNi High-Entropy Alloys.Nanomaterials (Basel, Switzerland) · 2025Article
- Density functional theory-accelerated design of perovskite quantum dots: unlocking atomic-level control for next-generation optoelectronics and sensors.RSC advances · 2025Review
- Controlling the size of nanoparticles using a magnetic field: a sphere packing approach.Scientific reports · 2025Article
- Structure and Energetics of Chemically Functionalized Silicene: Combined Density Functional Theory and Machine Learning Approach.Materials (Basel, Switzerland) · 2025Article
- Comprehensive first-principles analysis and device simulations of vacancy-ordered DRSC advances · 2025Article
- Perspective on Theoretical Modeling of Soft Molecular Machines and Devices: A Fusion of Data-Driven Approaches with Traditional Computational Chemistry Algorithms.ChemistryOpen · 2025Article
- Atomization Energy Calculations in 13-Atom Alkali Metal Clusters: Is There an Appropriate Exchange-Correlation Functional?Journal of computational chemistry · 2025Article
- Exploring Quantum Computing for Metal Cluster Analysis.The journal of physical chemistry. A · 2025Article
- Mechanisms of Intermolecular Interactions and Molecular Dynamics in Anionic and Nonionic Surfactant Microemulsions.ACS omega · 2025Article
- Silver Nanoparticles with Mebeverine in IBS Treatment: DFT Analysis, Spasmolytic, and Anti-Inflammatory Effects.Pharmaceutics · 2025Article
- Assessing CuMaterials (Basel, Switzerland) · 2025Article
- Review on the DFT computation of bulk heterojunction and dye-sensitized organic solar cell properties.Journal of molecular modeling · 2025Review
- Recent Applications of Theoretical Calculations and Artificial Intelligence in Solid-State Electrolyte Research: A Review.Nanomaterials (Basel, Switzerland) · 2025Review
- Expanding the frontiers of electrocatalysis: advanced theoretical methods for water splitting.Nano convergence · 2025Review
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Nanostructured materials have gained immense attraction because of their extraordinary properties compared to the bulk materials to be used in a plethora of applications in myriad fields. In this review article, we have discussed how the Density Functional Theory (DFT) calculation can be used to explain some of the properties of nanomaterials. With some specific examples here, it has been shown that how closely the different properties of nanomaterials (such as optical, optoelectronics, catalytic and magnetic) predicted by DFT calculations match well with the experimentally determined values. Some examples were discussed in detail to inspire the experimental scientists to conduct DFT-based calculations along with the experiments to derive a better understanding of the experimentally obtained results as well as to predict the properties of the nanomaterial. We have pointed out the challenges associated with DFT, and potential future perspectives of this new exciting field.
Identifiers
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.