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The following articles are a selection of those recently accepted for publication in Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials.
See also Forthcoming articles in all IUCr journals.
research papersElectric charge and salting in/out effects on glucagon's dipole moments and polarizabilities using the GruPol database
This work explores the prediction of glucagon's dipole moments and polarizabilities using the GruPol database, incorporating ionic effects and solvation conditions. The results highlight the influence of high ionic concentrations on the protein's electrical properties, demonstrating good agreement with quantum mechanical benchmarks.
research papersresearch paperstopical reviewresearch papersA new crystal phase of calcium stannate CaSn2O4(OH)2 and its physico-chemical properties
At 350 °C[623 K], the thermo-vapour treatment of calcium and tin oxides leads to the formation of the previously unknown CaSn2O4(OH)2 phase with lamellar crystals. The synthesised CaSn2O4(OH)2 sample is a stable thermodynamic phase, it has high catalytic activity and selectivity towards C6+ products in the aldol condensation of acetone at 400 °C[673 K].
research papersComputation screening for incorrectly determined cocrystal structures
A method for computational differentiation of salts and cocrystals based on density functional theory is extended. The range of processed structures is extended from 95 to 404 and several problematic structures are recrystallized and redetermined. Our methodology for salt–cocrystal differentiation is improved by using and testing more up to date functionals (rSCAN, r2SCAN). -> [Computational salt–cocrystal differentiation, based on density functional theory improved by up-to-date functionals rSCAN and r2SCAN, has been tested for 404 structures. Several problematic structures have been redetermined.]
research papersIs it possible to obtain a plausible experimental electronic structure without collecting high-order diffraction data?
Experimental electronic structure comparison of the multipole refinement with full dataset and the refinement using the low-order dataset with NospherA2 geometry.
research papersDisorder- and magnetism-driven structural changes in Sm2Mn1–xGa6–yGey
High-resolution single-crystal X-ray diffraction experiments were performed for Sm2Mn1–xGa6–yGey over a wide temperature range (180–430 K). The experiments revealed significant strucural changes that are caused by structural disorder and magnetic ordering.
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