Shedding Light on Cuprorivaite, the Egyptian Blue Pigment: Joining Neutrons and Photons for a Computational Spectroscopy Study. Abstract The unique properties of Egyptian blue, a cuprorivaite pigment,were herein studied through a holistic computational and experimental approach. A reliable model of the crystal of cuprorivaite was obtained through periodic density functional theory calculations, allowing for the…
From PEF to PBF: what difference does the longer alkyl chain make? A computational spectroscopy study of poly(butylene 2,5-furandicarboxylate) Abstract This work explores the conformational preferences and the structure-property correlations of poly(butylene 2,5-furandicarboxylate) (PBF), a longer chain analogue of the most well-known biobased polyester from the furan family, poly(ethylene 2,5-furandicarboxylate) (PEF). A thorough computational spectroscopic…
API-DES: improving drug solubility with deep eutectic solvents. Abstract Improving the efficiency of existing drugs is currently one of the major goals of pharmaceutical industries. Rather than developing new drugs, which requires new clinical trials, the strategy is to improve the already tried-and-tested therapies. One of the characteristics with great ceiling for improvement is hydrophilicity;…
Structural Dynamics of Chloromethanes through Computational Spectroscopy: Combining INS and DFT Abstract In this work, the structural dynamics of the chloromethanes CCl4, CHCl3 and CH2Cl2 were evaluated through a computational spectroscopy approach by comparing experimental inelastic neutron scattering (INS) spectra with the corresponding simulated spectra obtained from periodic DFT calculations. The overall excellent agreement between…
Water in Deep Eutectic Solvents: New Insights From Inelastic Neutron Scattering Spectroscopy Abstract The effect of water on the physicochemical properties of deep eutectic solvents (DES) is a trending research topic. In this work, inelastic neutron scattering (INS) spectroscopy, was used to probe intermolecular interactions in the water-deep eutectic solvent mixtures for the cases of…
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