Theoretical and Computational Methods to Investigate Materials Chemistry
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Materials Chemistry".
Deadline for manuscript submissions: closed (30 September 2023) | Viewed by 349
Editor
Interests: organic materials based on π-conjugated molecules; physicochemical and optoelectronic properties; vibrational spectroscopy; quantum chemical calculations; QSAR studies on corrosion, toxicity, environment and pollution
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
The use of computational chemistry and molecular modeling aims to discover and develop new molecular structures or new materials that can be potential candidates for different applications and contribute to improving well-being, such as energy, optics, electronics, food, medicines, environment, etc. The coupling of results from experimental research and theoretical research using chemoinformatics tools helps to explain the mechanism of the formation of materials and well-defined material structures.
In recent years, scientific computing power has multiplied due to the recent advances in computing and software. This rapid pace of improvement has enabled the development of computer simulations and models of unprecedented fidelity and speed. We are on the threshold of a new era where the integrated synthesis, characterization, and modeling of materials will transform our ability to understand and design new structures with predictive applications. This has profound implications for the pace of discovery and the creation of new technologies.
This Special Issue is aimed at the international academics scientific community and researchers interested in such disciplines. Original research papers that fall into the following areas will be considered for possible publication:
- Prediction of new catalysts;
- Prediction of new optoelectronic materials;
- Prediction of new hydrogen-releasing materials;
- Prediction of new antibacterial, antiviral, antifungal, and anti-cancer drugs.
Prof. Dr. Mohammed Bouachrine
Guest Editor
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Keywords
- quantum chemical study
- DFT calculations
- QSAR/QSPR analysis
- catalysts
- optoelectronic materials
- hydrogen-releasing materials
- drugs
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