Call for Papers: Computational Energy Materials Discovery

Computational modeling and machine learning have become essential tools in the development of novel materials for energy conversion and storage applications. These theoretical methodologies encompass a wide range of materials, from molecular compounds to solid-state bulk materials and nanomaterials. The insights provided by simulations at various scales offer a deeper understanding of energy materials and are instrumental in guiding the experimental design of new systems. This Special Issue in ACS Applied Energy Materials aims to explore the significant contributions of these advanced techniques, highlighting their critical role in advancing the field of energy materials research.

This Special Issue intends to highlight the original scientific contributions in the research areas listed below:

• First-principles calculations on new Energy materials
• Computational design of Battery – Anode, Cathode or Electrolytes and interfaces
• Materials Design for solar energy harvesting
• Computational Data science for predictions of materials with high energy density.
• Machine-learning based predictions for low-barrier N₂ and CO₂ activation
• Prediction of new materials including two-dimensional materials for thermoelectric devices and negative thermal expansion.
• Predicting exotic Quantum materials including topological insulators from first-principles.

Organizing Editor

Dr. Ayan Datta, Associate Editor, ACS Applied Energy Materials
Indian Association for the Cultivation of Sciences School of Chemical Sciences, India

Submission Instructions

We welcome submissions for this Special Issue through July 31, 2025.

Manuscripts submitted for consideration for this special issue will undergo the same rigorous peer review process expected from ACS journals. When submitting your manuscript, please be sure to check the scope of your manuscript to ensure that it fits that of ACS Applied Energy Materials. For details of our manuscript types and requirements, please consult the Author Guidelines.

How to Submit

• Log in to the ACS Publishing Center.
• Select the "Journals" tab.
• Choose ACS Applied Energy Materials.
• Click "Submit."
• Select your manuscript type, and, under "Special Issue Selection," choose “Computational Energy Materials Discovery."

If you have any general questions regarding submission to this Special Issue, please contact Dr. Chengmei Zhong (managing.editor@aem.acs.org).