Outer electronic shell visualization by NMR chemical shift laplacian of a helium probe. - Elena Yu. Tupikina; Alexandra A. Efimova; Gleb S. Denisov; Peter M. Tolstoy (J. Comput. Chem., 2018)

Anticooperativity of FH···Cl- hydrogen bonds in [FH)nCl]- clusters (n = 1...6). - Elena Yu. Tupikina; Gleb S. Denisov; Peter M. Tolstoy (J. Comput. Chem., 2019)

Lone pairs mapping by Laplacian of 3He NMR chemical shift. - Elena Yu. Tupikina; Konstantin G. Tokhadze; Gleb S. Denisov; Peter M. Tolstoy (J. Comput. Chem., 2020)

Symmetry/Asymmetry of the NHN Hydrogen Bond in Protonated 1, 8-Bis(dimethylamino)naphthalene. - Patrycja Piekos; Aneta Jezierska; Jaroslaw J. Panek; Eugene A. Goremychkin; Alexander F. Pozharskii; Alexander S. Antonov; Peter M. Tolstoy; Aleksander Filarowski (Symmetry, 2020)

Hydration of selenolate moiety: Ab initio investigation of properties of O-H⋯Se(-) hydrogen bonds in CH3Se(-)⋯(H2O)n clusters. - Valerii V. Karpov; Aleksandra M. Puzyk; Peter M. Tolstoy; Elena Yu. Tupikina (J. Comput. Chem., 2021)

Estimations of FH···X hydrogen bond energies from IR intensities: Iogansen's rule revisited. - Elena Yu. Tupikina; Peter M. Tolstoy; Anna A. Titova; Mikhail A. Kostin; Gleb S. Denisov (J. Comput. Chem., 2021)

Self-Assembly of Hydrogen-Bonded Cage Tetramers of Phosphonic Acid. - Ivan S. Giba; Peter M. Tolstoy (Symmetry, 2021)

Deconstructing 1H NMR Chemical Shifts in Strong Hydrogen Bonds: A Computational Investigation of Solvation, Dynamics, and Nuclear Delocalization Effects. - Mark V. Kaplanskiy; Daniil A. Shitov; Peter M. Tolstoy; Elena Yu. Tupikina (J. Chem. Inf. Model., 2025)