35 citations · 265 across the 24 of their papers we have counts for
25 papers
A method to approximate cluster integrals and reproduce subcritical isotherms for model and real gases
M. V. Ushcats, L. A. Bulavin
A method is proposed to approximate the unlimited subcritical set of Mayer`s reducible cluster integrals (i.e., the power coefficients of the known virial expansions for pressure a…
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…
Sedimentation of a suspension of rods: Monte Carlo simulation of a continuous two-dimensional problem
Nikolai I. Lebovka, Yuri Yu. Tarasevich, Leonid A. Bulavin +2
The sedimentation of a two dimensional suspension containing rods was studied by means of kinetic Monte Carlo (MC) simulations. An off-lattice model with continuous positional and…
Evidence for the first-order phase transition at the divergence region of activity expansions
Michael V. Ushcats, Leonid A. Bulavin
On the example of a lattice-gas model, a convincing confirmation is obtained for the direct relationship between the condensation phenomenon and divergent behavior of the virial ex…
Equation of state for all regimes of a fluid: from gas to liquid
M. V. Ushcats, S. Yu. Ushcats, L. A. Bulavin +1
The study of Mayer's cluster expansion (CE) for the partition function demonstrates a possible way to resolve the problem of the CE non-physical behavior at condensed states of flu…
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…