The group of quantum chemical calculations
Development of modern quantum chemical methods for predicting the properties of substances (thermochemistry, spectra) and the energy of chemical reactions in the gas phase and solution from the first principles.
- Quantum Chemistry
- Analytical methods, numerical modeling, programming
Research directions
Prediction of properties of substances and energy of chemical processes
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Prediction of properties of individual compounds (thermochemistry, spectra) and energies of chemical reactions in the gas phase and solution from the first principles
Development and testing of algorithms and software
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The developed programs are available in the GitHub repository of our group:
https://github.com/QuantumChemistryGroup
Conformational analysis
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Development and benchmarking of various approaches for conformational search and sampling
Thermodynamics of solvation
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Quantum-chemical modeling of ion and neutral molecule solvation processes, development and testing of continuum solvation models
Mechanisms of chemical reactions
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Modeling of chemical reaction mechanisms using quantum chemistry methods
Publications and patents
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2024
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2025
| Миненков Юрий Валерьевич
2024
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2025
| Отлётов Арсений Андреевич
2022
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2023
| Миненков Юрий Валерьевич
Lab address
Москва, ул. Косыгина, д.4, к.1
Authorization required.