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physics.chem-ph2019
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…
physics.chem-ph2018
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…