Computational Chemistry
A section of Computation (ISSN 2079-3197).
Section Information
The following Section, "Computational Chemistry", showcases a diverse array of computational methodologies crucial for advancing research in chemistry, biochemistry, materials science and related disciplines. The section encompasses prominent computational areas such as ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, molecular docking, microkinetic modelling, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, applied machine learning and bioinformatics.
Contributions to this Section encompass new theories, methodologies, and their applications in computational chemistry. In particular (but not exclusively), this Section invites contributions that report on the following:
- High-throughput computational workflows for rapid screening and analysis
- Decision-making frameworks using computational models
- Machine-learnt potentials
- Molecular dynamics simulations to elucidate molecular behavior
- Computation of electronic structures to predict chemical and reactivity properties
- Applications of density functional theory in molecular interactions
- Interpretational quantum chemistry (extracting chemical insights from modern wavefunctions)
- Designing computational material descriptions using advanced computational methods
This Section welcomes submissions that explore these trends, offering insights into innovative approaches and their practical implications across various chemical, biological and materials systems. The Section aims to foster discussions on cutting-edge research that leverages computational and data intelligence to address fundamental challenges in chemistry and beyond.
