Laboratory of Smart Chemical Design
Publications
37
Citations
507
h-index
12
Authorization required.
Design of new compounds using computational chemistry methods
- Quantum Chemistry
- Artificial intelligence
- Machine learning
- DFT calculations
Research directions
Computational radiochemistry
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Using quantum chemistry and artificial intelligence methods to solve radiochemistry problems: search for new ligands for SNF processing, chelators for radiopharmaceuticals, sorbents for isotope separation, assessment of radiation resistance
Quantitative Structure-Property Relationship
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Building machine learning models to predict the properties of molecules and crystals based on their structure
AI in quantum chemistry
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Application of AI methods to create new and optimize existing quantum chemical approaches: creation of new DFT functionals, new geometry optimization methods, etc.
AI for finding new materials
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The use of generative and predictive models to search for new inorganic materials or metal-organic frameworks with specified properties.
Publications and patents
Partners
Lab address
Москва, Ленинские Горы, 1, стр. 3
Authorization required.