From Atoms to Applications: Computational Design, Prediction, and Simulation of Materials
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: closed (30 April 2025) | Viewed by 531
Special Issue Editors
Interests: quantum chemistry; h-bonds; noncovalent bonds; tetrel bonds; pnicogen bonds; chalcogen bonds; halogen bonds; structure and function of biomolecules like proteins
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues,
Every technological advancement is directly linked to a specific set of materials. Currently, our society faces numerous pressing challenges that require innovative material solutions, such as the development of efficient green energy technologies, the energy storage of environmentally benign fuels, carbon capture, and others. These demands require the discovery of new materials with a very specific narrow spectrum of properties for each application. In addition, computational materials design already plays a central role in the rapidly evolving field of materials science. As the experimental discovery of new materials is an inherently costly and time-consuming process, computationally guided synthesis will accelerate innovation. With the development of theoretical methods for electronic-structure simulations, molecular dynamics, Monte Carlo simulations, thermodynamic sampling techniques, crystal structure prediction, global minima searches of high-dimensional potential energy surfaces, and others, the importance and applicability of computational materials design are expected to grow substantially.
This Special Issue intends to provide a comprehensive overview of the dynamic and rapidly evolving field of computational materials science. We aim to showcase the latest advancements and applications in the computational design, prediction, and simulation of materials. We invite researchers to submit their cutting-edge work that highlights the critical importance of computational methods in materials science.
Prof. Dr. Steve Scheiner
Dr. Nikolay V. Tkachenko
Guest Editors
Manuscript Submission Information
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Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 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
- molecular modeling
- machine learning
- materials science
- computational techniques
- theoretical and computational chemistry
- molecular dynamics
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