Chemical Intelligence in the Age of Artificial Intelligence
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".
Deadline for manuscript submissions: 31 May 2025 | Viewed by 44
Special Issue Editor
2. Laboratory of Renewable Energies-Photovoltaics, R&D National Institute for Electrochemistry and Condensed Matter–INCEMC–Timisoara, Str. Dr. Aurel Podeanu 144, 300569 Timișoara, Romania
Interests: quantum physical chemistry; nanochemistry; reactivity indices and principles; electronegativity; density functional theory; path integrals; enzyme kinetics; QSAR; epistemology and philosophy of science
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Special Issue Information
Dear Colleagues,
The 2024 Year was The Nobel "baptise" of Artificial intelligence in Physics and Chemistry. In physics the neuronal networks were prevailed as the foundation of statistical dynamics, i.e., random is rooted in intelligence, while chemistry praised for the intelligent protein design out of "basis set" as the amino-acid sequences as well as correlating (and predicting therefore) protein functions (i.e., properties and behaviour in interaction and functionalization, building structures and cell life after-all) from the folding aminoacid sequence geometries with higher specificity. It is the next natural step going even deeper in the fundamental chemistry of nature: molecules are smart networks of atoms or electron-nuclei basins in interactions; while their geometry directs to molecular chemical properties and biological activities in open systems. It is the aim of this Special Issue making the advancements in considering smart, dynamics and generative networks (either being atoms, electronic densities, spin information and other/any type of quantum information) in describing structure and function of molecules at the large and of the nature of chemical bond and bonding in special.
Dr. Mihai V. Putz
Guest Editor
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Keywords
- QSAR models
- structure–activity relationships
- conceptual density functional theory
- chemical bond
- supramolecular chemistry
- learning molecular machines
- artificial/quantum intelligence
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