Stability, electronic, and optical properties of two-dimensional phosphoborane. - Dmitriy V. Steglenko; Nikolay V. Tkachenko; Alexander I. Boldyrev; Ruslan M. Minyaev; Vladimir I. Minkin (J. Comput. Chem., 2020)

Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics. - Dewi Yokelson; Nikolay V. Tkachenko; Robert Robey; Ying Wai Li; Pavel A. Dub (CoRR, 2021)

Performance Analysis of CP2K Code for Ab Initio Molecular Dynamics on CPUs and GPUs. - Dewi Yokelson; Nikolay V. Tkachenko; Robert Robey; Ying Wai Li; Pavel A. Dub (J. Chem. Inf. Model., 2022)

Overlapping electron density and the global delocalization of π-aromatic fragments as the reason of conductivity of the biphenylene network. - Pavel Rublev; Nikolay V. Tkachenko; Alexander I. Boldyrev (J. Comput. Chem., 2023)