Quantum Chemical Intelligence: New Frontiers of Molecular Structure and Reactivity
A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Physical Chemistry and Chemical Physics".
Deadline for manuscript submissions: 31 October 2025
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
Special Issues, Collections and Topics in MDPI journals
Special Issue Information
Dear Colleagues, Quantum chemical intelligence is revolutionizing the study of molecular structure and reactivity by integrating advanced computational techniques with artificial intelligence. This emerging field leverages quantum chemistry to predict molecular behavior, optimize reaction pathways, and design novel compounds with unprecedented precision. Researchers are exploring machine learning models that enhance quantum chemical calculations, making them more efficient and applicable to complex systems. One key frontier is the development of quantum-chemoinformatics, which combines quantum descriptors with chemoinformatics to accelerate molecular discovery. This approach is particularly valuable in drug design, where predictive models help identify promising candidates while minimizing environmental impact. Additionally, quantum chemical methods are being refined to improve the accuracy of density functional theory (DFT) calculations through and along subtle chemical reactivity conceptualization, addressing challenges such as reaction barriers and electronic properties. Artificial intelligence also plays a crucial role in simulating reactive molecular dynamics, enabling researchers to study chemical transformations at an atomic level with greater speed and accuracy. These advancements are paving the way for breakthroughs in materials science, catalysis, and sustainable chemistry. As quantum chemical intelligence continues to evolve, it promises to unlock new possibilities in molecular engineering and scientific discovery. You are heartily welcome to contribute to this Special Issue! Guest EditorProf. Mihai Putz
Dr. Mihai V. Putz
Guest Editor
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
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Keywords
- chemical bond and bonding
- quantum states and measurements
- chemical reactivity
- valence models
- complex coordination
- reaction coordinates and paths
- bio-nano-materials
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