Computational Investigation on Molecular Design, Structure, and Solvation
This special issue belongs to the section "Computational and Theoretical Chemistry".
Special Issue Information
Dear Colleagues,
Theoretical and computational chemistry as a research field has grown to complement experiments and assumed the mantle of guiding force in predictions and explorations in the fields of chemistry, biology, drug design, and all the interdisciplinary areas encompassed by these three. A rapid development and accessibility of computational hardware, robust code developments, and parallel deployments of codes in these new hardware have helped theoretical and computational chemistry to grow in leaps and bounds. This Special Issue titled “Computational Investigation on Molecular Design, Structure, Reactivity, and Solvation“ aims to bring the latest developments in the research areas covering molecular structure and/or activity prediction, chemical reactivity problems, chemical processes in liquid media, machine learning, and artificial intelligence in (bio)chemical (re)activity predictions.
Dr. Dipankar Roy
Guest Editor
Manuscript Submission Information
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Keywords
- theoretical chemistry
- quantum chemistry
- reaction mechanism
- solvation models
- computational spectroscopy
- chemical bonding and structures
- excited states and photochemistry
- molecular simulations and forcefields
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Published Papers
Molecules - ISSN 1420-3049