Authorization required.
Lab team

Design of new compounds using computational chemistry methods

  1. Quantum Chemistry
  2. Artificial intelligence
  3. Machine learning
  4. DFT calculations
Artem Mitrofanov 🤝
Head of Laboratory
Eliseev, Artem A
Artem Eliseev
Senior Researcher
Alexander Novikov 🥼 🤝 🔍
Senior Researcher
Kirill Karpov 🥼 🤝
Junior researcher
Sobalev, Sergey Aleksandrovich
Sergey Sobalev 🤝
Junior researcher
Anastasiia Smirnova 🥼 🤝
PhD student

Research directions

Computational radiochemistry

+
Computational radiochemistry
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

+
Quantitative Structure-Property Relationship
Building machine learning models to predict the properties of molecules and crystals based on their structure

AI in quantum chemistry

+
AI in quantum chemistry
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

+
AI for finding new materials
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.