Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splitting. - Majid El-Hamdi; Miquel Solà; Jordi Poater; Alexey Y. Timoshkin (J. Comput. Chem., 2016)

Trimeric cluster of lithium amidoborane - the smallest unit for the modeling of hydrogen release mechanism. - Anna V. Pomogaeva; Keiji Morokuma; Alexey Y. Timoshkin (J. Comput. Chem., 2016)

Complex beryllium amidoboranes: Structures, stability, and evaluation of their potential as hydrogen storage materials. - Elena I. Davydova; Anna S. Lisovenko; Alexey Y. Timoshkin (J. Comput. Chem., 2017)

Hydrogen splitting by pyramidalized 13-15 donor-acceptor cryptands: A computational study. - Majid El-Hamdi; Alexey Y. Timoshkin (J. Comput. Chem., 2019)

Influence of the solvent on the Lewis acidity of antimony pentahalides and group 13 Lewis acids toward acetonitrile and pyridine. - Anna V. Pomogaeva; Alexey Y. Timoshkin (J. Comput. Chem., 2021)

Lewis acid stabilized group 13-15 element analogs of ethylene. - Anna V. Pomogaeva; Anna S. Lisovenko; Artem S. Zavgorodnii; Alexey Y. Timoshkin (J. Comput. Chem., 2023)

Structures and stability of I2 and ICl complexes with pyridine: Ab initio and DFT study. - Anna V. Pomogaeva; Anna S. Lisovenko; Alexey Y. Timoshkin (J. Comput. Chem., 2024)

Facile heterolytic bond splitting of molecular chlorine upon reactions with Lewis bases: Comparison with ICl and I2. - Anna V. Pomogaeva; Anna S. Lisovenko; Alexey Y. Timoshkin (J. Comput. Chem., 2025)

The Influence of the Solvation on the Bonding of Molecular Complexes of Diatomic Halogens With Nitrogen-Containing Donors and Their Stability With Respect to the Heterolytic Halogen-Halogen Bond Splitting. - Anna V. Pomogaeva; Anna S. Lisovenko; Alexey Y. Timoshkin (J. Comput. Chem., 2025)