Lomonosov Moscow State University
Lomonosov Moscow State University

Laboratory of Smart Chemical Design

Computational Chemistry Artificial intelligence Quantum Chemistry
Head of Laboratory

Mitrofanov, Artem A

PhD in Chemistry
Publications
39
Citations
546
h-index
12
CoLab ID
R-334C3-130EB-AJ81Y
ORCID
0000-0001-8891-6862
ResearcherID
K-8299-2015
Scopus ID
57207206275
Google Scholar ID
jAQizyYAAAAJ
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
Alexandr Potashnikov
Student

Research directions

Computational radiochemistry

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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

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

AI in quantum chemistry

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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

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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

Found 

Partners

A.N. Frumkin Institute of Physical Chemistry and Electrochemistry of the Russian Academy of Sciences

Lab address

Москва, Ленинские Горы, 1, стр. 3
Authorization required.