Catalysis Research is an international peer-reviewed Open Access journal published quarterly online by LIDSEN Publishing Inc. This periodical is devoted to publishing high-quality papers that describe the most significant and cutting-edge research in all areas of catalysts and catalyzed reactions. Its aim is to provide timely, authoritative introductions to current thinking, developments and research in carefully selected topics.

Topics contain but are not limited to:

  • Photocatalysis
  • Electrocatalysis
  • Environmental catalysis
  • Biocatalysis, enzymes, enzyme catalysis
  • Catalysis for biomass conversion
  • Organocatalysis, catalysis in organic and polymer chemistry
  • Nanostructured Catalysts
  • Catalytic materials
  • Computational catalysis
  • Kinetics of catalytic reactions

It publishes a variety of article types: Original Research, Review, Communication, Opinion, Comment, Conference Report, Technical Note, Book Review, etc.

There is no restriction on paper length, provided that the text is concise and comprehensive. Authors should present their results in as much detail as possible, as reviewers are encouraged to emphasize scientific rigor and reproducibility.

Publication Speed (median values for papers published in 2023): Submission to First Decision: 4.1 weeks; Submission to Acceptance: 13.0 weeks; Acceptance to Publication: 9 days (1-2 days of FREE language polishing included)

Current Issue: 2024  Archive: 2023 2022 2021

Special Issue

Energy Research in DFT and ML

Submission Deadline: November 15, 2024 (Open) Submit Now

Guest Editor

Rajesh Kumar Raju, PhD, ML Researcher

Montreal Institue of Learning Algorithm Mila-AI Quebec

Website | E-Mail

Research Interests: Computational chemistry; Density function theory; Catalysis; Machine learning; Material modelling; CO2 capture and recycling

About This Topic

This invitation is for contributions to a special issue dedicated to the cutting-edge field of computational design of materials and catalysts, pivotal for energy sustainability. With a backdrop of global energy challenges—rising consumption, CO2 emissions, and diminishing fossil fuel reserves—the need for environmentally friendly, efficient, and sustainable energy solutions has become paramount. The key aspects of this special issue include:

Emergence of Computational and AI-Driven Approaches: Highlighting recent strides in density functional theory (DFT) and high-performance computing, the issue underscores their role in accurately simulating catalytic reactions, a crucial step for aligning theoretical models with experimental outcomes. Furthermore, it emphasizes the shift towards AI and machine learning (ML) in the discovery of novel materials, positioning these technologies at the forefront of catalytic design.

Scope of Research Topics: We invite original research and review articles focusing on research relevant to sustainable energy. Some example topics include: Reduction of CO2 to various fuels, Conversion of N2 to NH3, Innovations in hydrogen storage and water splitting.

Aims and Objectives: The issue aims to bring together a diverse range of high-quality, innovative research that contributes to the development of sustainable energy solutions through computational material and catalyst design. Special consideration will be given to research utilizing ML in catalysis, reflecting the growing importance of data-driven approaches in the field.

Target Audience: This call invites contributions from researchers, academics, and professionals working in the areas of computational chemistry, material science, chemical engineering, and related fields, who are exploring sustainable solutions to global energy challenges.

Impact and Relevance: This special issue aims to create a comprehensive platform for sharing breakthroughs in computational and AI-driven methods for catalyst and material design. It seeks to inspire further research and collaboration in this vital area of sustainable energy development.

By contributing to this special issue, authors will have the opportunity to showcase their work in a critical area of scientific development and contribute to the global pursuit of sustainable energy solutions.

Manuscript Submission Information

Manuscripts should be submitted through the LIDSEN Submission System. Detailed information on manuscript preparation and submission is available in the Instructions for Authors. All submitted articles will be thoroughly refereed through a single-blind peer-review process and will be processed following the Editorial Process and Quality Control policy. Upon acceptance, the article will be immediately published in a regular issue of the journal and will be listed together on the special issue website, with a label that the article belongs to the Special Issue. LIDSEN distributes articles under the Creative Commons Attribution (CC BY 4.0) License in an open-access model. The authors own the copyright to the article, and the article can be free to access, distribute, and reuse provided that the original work is correctly cited.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). Research articles and review articles are highly invited. Authors are encouraged to send the tentative title and abstract of the planned paper to the Editorial Office ( for record. If you have any questions, please do not hesitate to contact the Editorial Office.

Welcome your submission!