Computational Chemistry and Theoretical Catalysis for Nanomaterial-Catalyzed Chemical Conversion and Energy Storage
A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".
Deadline for manuscript submissions: 20 April 2026 | Viewed by 42
Special Issue Editors
Interests: employing first-principle simulation and machine learning approaches to achieve catalyst design for chemical conversion and energy storage applications
Interests: computational catalysts/materials design for energy conversion and storage; development of computational methods and models for complex catalytic systems; development of high-level quantum mechanical methods for solid-state catalysis
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
With the current energy crisis and materials shortage and the growing urgency of sustainability challenges, the development of advanced catalyst materials has become essential. Computational chemistry and theoretical catalysis play critical roles in guiding and supporting the design of catalysts for chemical conversion and energy storage applications. These approaches offer valuable insights into the reaction mechanisms, catalyst properties, structure–activity relationships, and fundamental principles of materials design. Today, the integration of machine learning and artificial intelligence into catalyst design and discovery represents a new research frontier, enabling accelerated innovation and a deeper understanding of this field.
This Special Issue of Nanomaterials focuses on showcasing the current state of the art in the application of computational chemistry, theoretical catalysis, and machine learning for designing and understanding catalytic materials. By compiling research that integrates these advanced methodologies, this Special Issue aims to provide fundamental insights into catalytic systems, facilitating the rational design of high-performance nanoscale catalysts. We invite leading research groups in the field to contribute original research articles and reviews to this Special Issue to ensure a comprehensive and balanced overview of recent advances and emerging trends in nanocatalysis.
Research areas may include (but are not limited to) the following:
- Molecular insights into active sites, reaction mechanisms, and kinetics via advanced characterization, computational modeling, and experiments.
- Design and synthesis of catalyst materials guided by structure–activity relationships and machine learning.
We look forward to receiving your contributions.
Dr. Jiayi Xu
Dr. Cong Liu
Guest Editors
Manuscript Submission Information
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Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Nanomaterials is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2400 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
Keywords
- computational catalysis
- multiscale simulation
- density functional theory
- microkinetic modeling
- nanomaterials
- energy conversion and storage
- structure–activity relationship
- machine learning
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