51 citations · 164 across the 8 of their papers we have counts for
3 papers · 1 filter
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…
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…
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…