Computational Chemistry Approach for Materials Design
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 December 2025 | Viewed by 258
Special Issue Editors
Interests: computational materials science
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Due to the intricate structures of different materials and limited in situ characterization techniques, the traditional approaches for materials design often rely on trial-and-error testing, which is laborious and inefficient. Currently, computational modelling offers a more rational way to accelerate this process. Understanding the design rules that govern materials chemistry and architecture holds the key towards rationally optimizing technologies such as batteries, fuel cells, electrolysers, and so on. This Special Issue, “Computational Chemistry Approach for Materials Design”, aims to become a useful platform to report and summarize the progress achieved in this field.
Dr. Tianwei He
Dr. Lei Zhang
Guest Editors
Manuscript Submission Information
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Keywords
- computational materials
- catalysts
- DFT calculation
- machine learning
- energy conversion and storage materials
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