51 citations · 164 across the 8 of their papers we have counts for
8 papers
Computation of drug solvation free energy in supercritical CO2: alternatives to all-atom computer simulations
N. N. Kalikin, Y. A. Budkov, A. L. Kolesnikov +3
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge prob…
A crossover of the solid substances solubility in supercritical fluids: what is it in fact?
N. N. Kalikin, R. D. Oparin, A. L. Kolesnikov +2
We investigate a well-known phenomenon of the appearance of the crossover points, corresponding to the intersections of the solubility isotherms of the solid compound in supercriti…
Exposing Hidden Alternative Conformations of Small Flexible Molecules in 2D NMR Spectroscopy Using 1H-15N HMBC
Ilya Khodov, Sergey Efimov, Michael Krestyaninov +1
Two-dimensional 1H-15N HMBC NMR spectra of a well-known anticonvulsant-carbamazepine-dissolved in chloroform, recorded on an NMR spectrometer and obtained from quantum-chemical cal…
Carbamazepine solubility in supercritical CO: a comprehensive study
N. N. Kalikin, M. V. Kurskaya, D. V. Ivlev +6
In this paper we present our study of carbamazepine solubility in supercritical carbon dioxide. We have calculated the solubility values along two isochores corresponding to the CO…
High-pressure NMR spectroscopy in studies of the conformational composition of small molecules of ibuprofen in supercritical carbon dioxide
Ilya Khodov, Alexey Dyshin, Sergey Efimov +2
An experimental approach in conducting NMR measurements at supercritical parameters of state is discussed. A novel design of the high-pressure NMR cell was developed which allowed…
Metal-Organic Framework Breathing in Electric Field: A Theoretical Study
Andrei L. Kolesnikov, Yury A. Budkov, Jens Möllmer +2
In this manuscript, we study the electrically induced breathing of Metal-Organic Framework (MOF) within a 2D lattice model. The Helmholtz free energy of the MOF in electric field c…