Intermolecular hydrogen bond energies in crystals evaluated using electron density properties: DFT computations with periodic boundary conditions. - Mikhail V. Vener; A. N. Egorova; Andrei V. Churakov; Vladimir G. Tsirelson (J. Comput. Chem., 2012)

A comparative view on the potential acting on an electron in a molecule and the electrostatic potential through the typical halogen bonds. - Ekaterina Bartashevich; Vladimir G. Tsirelson (J. Comput. Chem., 2018)

Early days of quantum crystallography: A personal account. - Vladimir G. Tsirelson (J. Comput. Chem., 2018)

Computational Characterization of the Substrate Activation in the Active Site of SARS-CoV-2 Main Protease. - Maria G. Khrenova; Vladimir G. Tsirelson; Alexander V. Nemukhin (Supercomput. Front. Innov., 2020)

The explicit role of electron exchange in the hydrogen bonded molecular complexes. - Elena O. Levina; Maria G. Khrenova; Vladimir G. Tsirelson (J. Comput. Chem., 2021)

Keto-enol tautomerism from the electron delocalization perspective. - Elena O. Levina; Maria G. Khrenova; Andrey A. Astakhov; Vladimir G. Tsirelson (J. Comput. Chem., 2022)

DFT potentials from a chemical perspective: Anatomy of electron (de)localization in molecules and crystals. - Elena O. Levina; Vladimir G. Tsirelson (J. Comput. Chem., 2023)