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physics.chem-ph2021★ 3 cited
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…
physics.chem-ph2020
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…