2 citations · 2 across the 1 of their papers we have counts for
3 papers
Accurate and Fast Fischer-Tropsch Reaction Microkinetics using PINNs
Harshil Patel, Aniruddha Panda, Tymofii Nikolaienko +3
Microkinetics allows detailed modelling of chemical transformations occurring in many industrially relevant reactions. Traditional way of solving the microkinetics model for Fische…
The covalent radii derived from the first-principle data
Tymofii Yu. Nikolaienko, Valerii S. Chuiko, Leonid A. Bulavin
We present a collection of covalent radii for the elements H, B, C, N, O, F, Si, P, S, Cl, Ge, As, Se, Br, derived from the recently introduced systematic non-empirical dataset of…
Localized orbitals for optimal decomposition of molecular properties
Tymofii Yu. Nikolaienko, Leonid A. Bulavin
Localized orbitals are important for modeling and interpreting complicated electronic structures of atoms and molecules in a chemically meaningful way. Here, we present the paramet…