Results 61 to 70 of about 3,347 (175)
Best practices in `0 K' DFT energy calculations on molecular crystal structures
Acta Crystallographica Section C, Volume 82, Issue 8, Page 383-400, August 2026.This article describes best practices for `zero Kelvin' energy calculations on molecular crystals and is targeted for non‐experts who would like to perform their own calculations or assess the accuracy and validity of such calculations reported in the scientific literature.This article describes best practices for `zero Kelvin' energy calculations on ...
Jacco van de Streek, Erin R. Johnson
wiley +1 more source
Beilstein Journal of Organic Chemistry, 2005 Cocrystals of 5-nitrouracil with solvent molecules, dioxane, pyridine, DMSO, formamide and ethanol as well as with piperazine, N, N'-dimethylpiperazine, 3-aminopyridine and diazabicyclo [2.2.2]octane obtained by deliberate inclusion, have been examined ...
Reji Thomas +3 more
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Dissolution Advantage of Nitazoxanide Cocrystals in the Presence of Cellulosic Polymers
Pharmaceutics, 2019 The effect of hydroxypropyl methylcellulose (HPMC) and methylcellulose (Methocel® 60 HG) on the dissolution behavior of two cocrystals derived from nitazoxanide (NTZ), viz., nitazoxanide-glutaric acid (NTZ-GLU, 1:1) and nitazoxanide-succinic acid ...
Reynaldo Salas-Zúñiga +6 more
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Acta Crystallographica Section C, Volume 82, Issue 8, Page 414-426, August 2026.The tendency for alkaloid–flavonoid cocrystal formation is found to be markedly different for theophylline (Tph) compared to its 8‐halo analogues. Through screening with 13 common flavonoids, Tph is found to form cocrystals with six flavonoids, whereas 8‐Cl‐Tph and 8‐Br‐Tph each form cocrystals with just two, myricetin and kaempferol.
Weijian Ye +2 more
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Replacement soaking for human tankyrase 2 enables studies on substrate analogues and inhibitors
Acta Crystallographica Section D, Volume 82, Issue 8, Page 998-1008, August 2026.Replacement soaking, also known as cross‐soaking, is a compelling method for solving complex structures in cases where traditional soaking and co‐crystallization approaches fail. This method is demonstrated with human tankyrase 2, and new crystal structures of complexes with nanomolar inhibitors and an analogue of the substrate NAD+ are reported ...
Johan Pääkkönen +3 more
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Crystals, 2020 Tuning and controlling the solid-state photophysical properties of organic luminophore are very important to develop next-generation organic luminescent materials.
Torvid Feiler +5 more
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A Chiral Saddle‐Shaped Nanographene With Two Heptagon‐Embedded [4]Helicenes
Angewandte Chemie International Edition, Volume 65, Issue 31, 27 July 2026.We present a novel synthetic strategy toward a chiral saddle‐shaped nanographene (cSNG) via a two‐step oxidation of a prochiral anthracene precursor. The Scholl‐type oxidation first yields a key intermediate with sp3‐defect heptagons, and subsequent oxidative dehydrogenation affords fully conjugated cSNG.
Felix Trautner +11 more
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ChemPhysChem, Volume 27, Issue 13, 14 July 2026.This study reveals that square planar Pd and Pt complexes can act as nucleophiles, forming directional triel bonds with boron‐based acceptors. Using energy decomposition analysis (EDA), quantum theory of atoms in molecules (QTAIM), and natural bond orbital (NBO), we demonstrate a transition from dispersion‐driven to dative‐covalent interactions.
Rosa M. Gomila, Antonio Frontera
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Molecules, 2019 Four novel xanthohumol (XN) cocrystals with pharmaceutically acceptable coformers, such as nicotinamide (NIC), glutarimide (GA), acetamide (AC), and caffeine (CF) in the 1:1 stoichiometry were obtained by the slow evaporation solution growth technique ...
Iwona Budziak +2 more
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