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x-ray diffraction data  (Verlag GmbH)

 
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    Verlag GmbH x-ray diffraction data
    X Ray Diffraction Data, supplied by Verlag GmbH, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/x-ray+diffraction+data/x+ray+diffraction+data/pm28009480-61-25-13
    Average 90 stars, based on 1 article reviews
    x-ray diffraction data - by Bioz Stars, 2026-10
    90/100 stars

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    Article Title: Alicyclic ring structure: conformational influence of the CF2 group in cyclododecanes.
    Article Snippet: Selective incorporation of fluorine atoms is a proven and powerful method for modulating the properties of organic compounds for the development of performance molecules.. For example the selective introduction of fluorine as a replacement for hydrogen or an hydroxy group can confer improved properties in the development of medicinal chemistry products due to the small size and high polarity of the C F bond, and incorporation of the C/O/S-CF3 group onto molecular frameworks has been widely adopted as a strategy for modulating pharmacokinetic properties within the medicinal chemistry and agrochemistry industries.. Also the dipole moment associated with the C F bond and its low viscosity modulus has rendered fluoroorganics important entities in organic materials such as liquid crystals.

    Article Title: In operando spatiotemporal study of Li(2)O(2) grain growth and its distribution inside operating Li-O(2) batteries.
    Article Snippet: The Li–O2 battery, which theoretically can store 5–10 times more energy than the current Li-ion systems, represents a promising storage device for electrical vehicles.. The key redox chemistry in a non-aqueous Li–O2 battery cathode is believed to involve the formation and decomposition of crystalline Li2O2 through an oxygen reduction reaction (ORR) and an oxygen evolution reaction (OER), according to Equation (1):

    Article Title: Crystal structures and band-gap energies of Cu2Sn(S,Se)3(0≤ x ≤1.0) solid solution
    Article Snippet: Cu2Sn(S1-xSex)3 (CTSSe) solid solutions with 0 ≤ x ≤ 1.0 were synthesized by mixing the elemental powders and post-annealing at 600 C. The crystal structure of Cu2SnS3 (CTS), Cu2SnSe3 (CTSe), and their solid solution were determined by Rietveld refinement of the powder X-ray diffraction data.. CTSSe solid solution had a monoclinic crystal system [space group: Cc (No. 9)].. The refined lattice parameters of CTS were a=6.654(8) Å, b=11.534(2) Å, c=6.659(4) Å, and β=109.40(5) and those of CTSe were a=6.964(6) Å, b=12.056(6) Å, c=6.972(4) Å, and β=109.49(1).

    Article Title: Chemically and electrochemically triggered assembly of viologen radicals: towards multiaddressable molecular switches.
    Article Snippet: We have established that bipyridinium radicals can be reversibly p-dimerized under the combined effects of chemical (proton transfer) and electrochemical (electron transfer) stimuli.. Our investigations also led to the discovery that a bis-pyridinyl appended calixarene intermediate is involved in a fully reversible redox-triggered s-dimerization process.. The structure of the most stable intramolecular sdimer was provided by computational chemistry and its complete conversion into a noncovalent p-dimer could be triggered chemically by addition of protons, leading to the formation of protonated cation radicals.

    Article Title: KVOPO 4 : A New High Capacity Multielectron Na‐Ion Battery Cathode
    Article Snippet: © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim1800221 (4 of 8) X-ray diffraction data.

    Article Title: Thermally stable intermolecular proton bonds in polyaromatic aldehyde crystals.
    Article Snippet: Diverse hydrogen-bonding types can be classified in terms of strength from weak to strong.. Hydrogen bonding has played a crucial role in molecular recognition, sensing, association/dissociation, and assembly.. The neutral O H···O= type bond is ubiquitous and regarded as normal hydrogen bonding, such as that observed in water.

    Solvent:

    Article Title: Calixarene-based nanoscale coordination cages.
    Article Snippet: Coordination cages with large internal voids have attracted considerable attention because of their intriguing structures and well-defined cavities, high symmetry and stability, and rich chemical and physical properties.. They have also found a variety of applications such as gas separation and storage.. During the past few decades, many elaborate coordination cages with various sizes and shapes have been synthesized by bridging geometrically pre-fixed metal-containing nodes with highly directional organic ligands.



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    Workflow used for the analysis of the ML tools discussed in this article. (a) Optimization of the 65 X-ray crystal structures with either DFT or UMA, or no optimization, followed by calculations of magnetic shielding tensors either via RPBE or ShiftML3. (b) For the set of Ramos et al. , optimization of the reported PBE-D3 structures with either UMA (tasks omol or omc) or MACE-Polar-1, followed by calculations of magnetic shieldings with either PBE or ShiftML3.

    Journal: Chemical Science

    Article Title: Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials

    doi: 10.1039/d6sc04941a

    Figure Lengend Snippet: Workflow used for the analysis of the ML tools discussed in this article. (a) Optimization of the 65 X-ray crystal structures with either DFT or UMA, or no optimization, followed by calculations of magnetic shielding tensors either via RPBE or ShiftML3. (b) For the set of Ramos et al. , optimization of the reported PBE-D3 structures with either UMA (tasks omol or omc) or MACE-Polar-1, followed by calculations of magnetic shieldings with either PBE or ShiftML3.

    Article Snippet: Powder X-ray diffraction (PXRD) data were collected on a Rigaku MiniFlex benchtop diffractometer using Cu Kα radiation ( λ = 1.5406 Å) and a D/teX Ultra2 detector.

    Techniques:

    Comparison between the 13 C isotropic magnetic shieldings obtained via (a) X-ray/RPBE vs. RPBE-D2/RPBE, (b) UMA/RPBE vs. RPBE-D2/RPBE, (c) X-ray/ShiftML3 vs. RPBE-D2/RPBE, (d) UMA/ShiftML3 vs. RPBE-D2/RPBE. UMA was used with the task omol and the uma-s-1p1 model.

    Journal: Chemical Science

    Article Title: Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials

    doi: 10.1039/d6sc04941a

    Figure Lengend Snippet: Comparison between the 13 C isotropic magnetic shieldings obtained via (a) X-ray/RPBE vs. RPBE-D2/RPBE, (b) UMA/RPBE vs. RPBE-D2/RPBE, (c) X-ray/ShiftML3 vs. RPBE-D2/RPBE, (d) UMA/ShiftML3 vs. RPBE-D2/RPBE. UMA was used with the task omol and the uma-s-1p1 model.

    Article Snippet: Powder X-ray diffraction (PXRD) data were collected on a Rigaku MiniFlex benchtop diffractometer using Cu Kα radiation ( λ = 1.5406 Å) and a D/teX Ultra2 detector.

    Techniques: Comparison