Journal of Nanomaterials

Nanomaterial Design for Sustainable Development Using Computational Approaches

Publishing date
01 Oct 2021
Submission deadline
11 Jun 2021

Lead Editor

1Jha, The Maharaja Sayajirao University of Baroda, Vadodara, India

2Gandhi Institute of Technology and Management, Hyderabad, India

3Charotar University of Science and Technology, Changa, India

4University of Sri Jayawadenepura, Gangodawila, Sri Lanka

This issue is now closed for submissions.
More articles will be published in the near future.

Nanomaterial Design for Sustainable Development Using Computational Approaches

This issue is now closed for submissions.
More articles will be published in the near future.


Both theoretical content and computational methodology are developing at a pace which offers scientists working in diverse fields of quantum chemistry, cluster science and solid-state physics new opportunities. Density functional theory (DFT) is considered indispensable in the modelling toolbox of physicists, chemists, material scientists, and engineers, and has increased in popularity throughout past decades. Today, computational researchers can investigate and accurately predict the physical and chemical properties of systems of up to about a thousand atoms. Although the theory lays its foundation in Hohenberg-Kohn theory, which is over 50 years old, and is based on first principles it allows material property prediction without requiring any prior knowledge or ability to synthesise the material.

The rise and success of DFT goes hand in hand with more powerful computing hardware, faster algorithms, and smarter workflows. In contrast to bulk materials, nanomaterials exhibit size-dependent properties, owing to quantum confinement effects, clearly demonstrating the opportunities afforded by their unique behaviour. Nanomaterials offer transformative improvements in areas spanning optics, electronics, sensors, catalysis, health and environment, and others. There lies a great opportunity for theory, synthesis, and advanced experimentation and computations to converge to novel characterisation approaches for materials in the 2–100 nm range, for which the bulk behaviour is not fully recovered, and the system size is pushing the limits of available DFT implementations.

In light of the many benefits of using DFT, this Special Issue aims to collate original research articles that highlight the contributions of DFT to the generation of fundamental knowledge and its translation to the design or discovery of nanomaterials for a wide range of applications that offer solutions to current challenges in industry and our daily life. We hope that the dissemination of this collection of papers as a Special Issue will foster collaboration between experimentalists and theoreticians and inspire new applications of nanomaterials in a broad range of fields. The current Issue aims to extract the current scenarios for application of DFT to rationalise the physics behind and even understand the chemical process.

Potential topics include but are not limited to the following:

  • Optoelectronics
  • Functional materials
  • Energy harvesting
  • Quantum effects of nanomaterials in the field emission, charge transport, or retention
  • Catalysis
  • Photocatalysis
  • Material synthesis and structure determination
  • Host–guest interactions including gas adsorption and sensing
  • Human health and the environment
  • Antibacterial activity
  • Atomistic modelling possibly combined with data science technique
Journal of Nanomaterials
 Journal metrics
Acceptance rate49%
Submission to final decision69 days
Acceptance to publication29 days
Journal Citation Indicator0.310
Impact Factor2.986

Article of the Year Award: Outstanding research contributions of 2020, as selected by our Chief Editors. Read the winning articles.