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Ab initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy.
J Chem Phys
January 2025
Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.
Ab initio calculations of electric field gradients (EFGs) in molecular crystals have advanced significantly due to the gauge including projector augmented wave (GIPAW) formalism, which accounts for the infinite periodicity in crystals. However, theoretical accuracies still lag behind experimental ones, making it challenging to distinguish experimentally distinguishable similar structures, a deficiency largely attributed to the limitation of GIPAW codes to generalized gradient approximation (GGA) density functional theory (DFT) functionals. In this study, we investigate whether hybrid DFT functionals can enhance the EFG calculation accuracy and the associated geometry optimization.
View Article and Find Full Text PDFThermotropic reentrant isotropy and induced smectic antiferroelectricity in the ferroelectric nematic realm: comparing RM734 and DIO.
Soft Matter
January 2025
Department of Physics and Soft Materials Research Center, University of Colorado, Boulder, CO 80309, USA.
The current intense study of ferroelectric nematic liquid crystals was initiated by the observation of the same ferroelectric nematic phase in two independently discovered organic, rod-shaped, mesogenic compounds, RM734 and DIO. We recently reported that the compound RM734 also exhibits a monotropic, low-temperature, apolar phase having reentrant isotropic symmetry (the I phase), the formation of which is facilitated to a remarkable degree by doping with small (below 1%) amounts of the ionic liquid BMIM-PF. Here we report similar phenomenology in DIO, showing that this reentrant isotropic behavior is not only a property of RM734 but is rather a more general, material-independent feature of ferroelectric nematic mesogens.
View Article and Find Full Text PDFSerendipitous high-resolution structure of Escherichia coli carbonic anhydrase 2.
Acta Crystallogr F Struct Biol Commun
February 2025
Department of Biological Chemistry, University of Michigan, Ann Arbor, MI 48109, USA.
X-ray crystallography remains the dominant method of determining the three-dimensional structure of proteins. Nevertheless, this resource-intensive process may be hindered by the unintended crystallization of contaminant proteins from the expression source. Here, the serendipitous discovery of two novel crystal forms and one new, high-resolution structure of carbonic anhydrase 2 (CA2) from Escherichia coli that arose during a crystallization campaign for an unrelated target is reported.
View Article and Find Full Text PDFTowards targeted cancer therapy: Synthesis, characterization, and biological activity of a new Cu(II)-ibuprofen-2,2'-dipyridylamine metal complex.
Heliyon
January 2025
Department of Chemistry and CICECO-Aveiro Institute of Materials, University of Aveiro, 3810-193, Aveiro, Portugal.
This work reports the synthesis of a copper metal complex with the nonsteroidal anti-inflammatory drug (NSAID) ibuprofen, and 2,2'-dipyridylamine employing microwave-assisted synthesis (MWAS). To the best of authors knowledge, this is the first study reporting a NSAID-based complex achieved through MWAS. The coordination compound was characterised by elemental analysis, Fourier transform infrared spectroscopy, thermogravimetry, and ultraviolet-visible spectrophotometry.
View Article and Find Full Text PDFSymmetry-breaking spin-state transitions in two of three isostructural salts of MnIII spin-crossover cations, [MnIII(3-OMe-5-NO2-sal2323)]+, with heavy anions are reported. The ReO4- salt undergoes two-step spin crossover which is coupled with a re-entrant symmetry-breaking structural phase transition between a high temperature phase (S = 2, C2/c), an intermediate ordered phase (S = 1/S = 2, P21/c), and a low temperature phase (S = 1, C2/c). The AsF6- complex undergoes an abrupt transition between a high temperature phase (S = 2, C2/c) and a low temperature ordered phase (S = 1/S = 2, P-1).
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