First-Principle Simulations of Crystalline Materials
A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".
Deadline for manuscript submissions: closed (20 February 2023) | Viewed by 893
Special Issue Editors
Interests: photo and electrocatalysis; hydrogen evolution reaction; carbon dioxide conversion; thin film growth; density functional theory; Kinetic Monte Carlo
Interests: computational chemistry; carbon dioxide capture and conversion; lithium-ion batteries; machine learning; quantum chemistry
Interests: computational material science; multi scale modelling of battery materials; advanced energy storage materials; density functional theory; molecular dynamics simulations
Special Issue Information
Dear Colleagues,
In recent decades, the higher accessibility to powerful computational resources has promoted the development of robust modelling techniques that have revolutionized the field of material science. In this sense, such techniques have primarily enabled a deeper understanding of a vast number of chemical and physical-related processes in relevant fields for our society, such as solar cells, batteries, electronics, and light-emitting diodes, among others.
Thereafter, the parallel application to predict thermochemical and transport properties have demonstrated their potential as tools to investigate a much larger number of crystal structures with reduced time and cost in comparison with experimental techniques. In addition, the in-depth understanding of atomic-scale level processes also facilitate the establishment of structure–property relationships that are crucial for material design.
In this context, first-principle simulations constitute the core of computational chemistry, often relying on mathematical approximations to solve classical or quantum-mechanical expressions that do not require experimental information. For instance, density functional theory is appropriate for the investigation of electronic structure, as well as equilibrium and non-equilibrium processes at the zero-coverage limit. Moreover, the evaluation of diffusion and temperature effects over these properties could be assessed by means of molecular dynamics and kinetic Monte Carlo (KMC).
In this Issue, we invite the researchers from the community of material science to contribute to the understanding of atomic- and mesoscale-related processes, as well as material design and the prediction of relevant thermochemical and kinetic properties by means of first-principle simulations.
Dr. Giane B. Damas
Prof. Dr. Luciano Tavares Costa
Dr. Mahsa Ebadi
Dr. Mehdi Mahmoodinia
Guest Editors
Manuscript Submission Information
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Keywords
- first-principle simulations
- density functional theory
- Kinetic Monte Carlo
- molecular dynamics
- structure–property relationships
- material design
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