Cassia Chiari – @CassiaChiari
The forefront treatment of onychomycosis is topical therapy, however, there is a gap of knowledge on the conformational behaviour of these drugs in solution. Therefore, the present work aimed to investigate and compare efinaconazole (topical therapy) and voriconazole (oral therapy) using NMR and theoretical calculations in CDCl3, DMSO-d6 and D2O.
Plamen Chorbadzhiev – @NMR_P_Ch_0359
This research is aimed at studying the chemical profile of 5 styles of Amber/Red beers. 1H NMR spectra were obtained and over 50 chemical compounds were identified and quantified, with further application of chemometric methods to successfully distinguish the styles.
Jiaqi Lu – @Jiaqi_Lu22
Exploring NADH’s conformational dynamics in water/DMSO mixtures through 31P NMR spectroscopy reveals solvent and ion-binding effects. This study highlights critical insights into NADH’s structural flexibility and its implications for the advanced biophysical research and potential metabolic processes.
Chengtong Zhang – @zhang_chengtong
We provide insights into the behavior of aqueous solutions of alkali chlorides by combining 17O relaxation data with diffusion and viscosity data and contrast their behavior with 1H data. The 17O relaxation correlates well with viscosity data but not with diffusion data, while 1H relaxation correlates with neither.
Jiashan Mi – @JiashanMi
Crystallization is crucial for purifying pharmaceutical ingredients, but similar molecular structures can complicate separation. This study used dynamic nuclear polarization and 15N isotope enrichment to investigate solid solutions of salicylic acid and anthranilic acid. Solid-state NMR and DFT calculations showed homogeneous alloying, aiding purification strategy development and understanding of APIs.
Izabelle Oyamada dos Santos – @izaoyamada
Klebsiella pneumoniae is a Gram-negative bacterium known to cause hypervirulent and multidrug-resistant infections. The T6SS is a virulence mechanism that facilitates the secretion of effector proteins into target cells. VipA makes up the contractile sheath of this system. We optimized the conditions for determining the structure of VipA_CTD using NMR and performed fragment screening.
Konstantin Khivantsev – @Khivantsev
We show both experimentally and theoretically that CO can be activated (protonated) by Bronsted acid sites to form the super-electrophilic HCO+ cation in H-zeolites such as mordenite. This mode of activation of carbon monoxide is novel for solid materials and has not been observed before. This reactivity stems from the confining environment of zeolitic micropores. HCO+ is a catalytically active super-electrophile showing catalytic reactivity in C-H and C-O bond activation.
Madhusudan Chaudhary – @thehonestspin
Aliovalent substitution of the B component in ABX3 metal halides has often been proposed to modify the band gap and thus the photovoltaic properties, but details about the resulting structure have remained largely unknown. Here, we examine these effects in Bi-substituted CsSnBr3. Powder X-ray diffraction (XRD) and solid-state 119Sn, 133Cs and 209Bi nuclear magnetic resonance (NMR) spectroscopy were carried out to infer how Bi substitution changes the structure of these compounds. The cubic perovskite structure is preserved upon Bi-substitution, but with disorder in the B site occurring at the atomic level. Bi atoms are randomly distributed as they substitute for Sn atoms with no evidence of Bi segregation. The absorption edge in the optical spectra shifts from 1.8 to 1.2 eV upon Bi-substitution, maintaining a direct band gap according to electronic structure calculations. It is shown that Bi-substitution improves resistance to degradation by inhibiting the oxidation of Sn.
Robert Smith – @RobertSmith2652
We demonstrate the use of solid-state NMR to probe the band structure of cadmium stannate nanocrystals through the use of Knight shifts, with a focus on methods that can be employed to confirm their manifestation. We also explore the relationship between synthetic precursors and free carrier densities.
Wenda Hu – @WendaHu1
We used in situ 13𝐶-1𝐻 CP and 1𝐻 NMR to identify dehydration intermediates on TiO₂ facets. A water-isopropoxide complex on TiO₂(001) and a water-isopropanol complex on TiO₂(101) explain different dehydration rates, crucial for understanding biomass conversion mechanisms.
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