Results 41 to 50 of about 19,276 (249)
Tetravalent doping of CeO2 : the impact of valence electron character on group IV dopant influence [PDF]
, 2013 Fluorite CeO2 doped with group IV elements is studied within the density functional theory (DFT) and DFT + U framework. Concentration-dependent formation energies are calculated for Ce(1-x)Z(x)O(2) (Z = C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with 0
Bultinck, Patrick +4 more
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Crystal structure and Hirshfeld surface analysis of 1,2,4-triazolium hydrogen oxalate [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2020 The asymmetric unit of the title 1:1 salt 1,2,4-triazolium hydrogen oxalate, C2H4N3 +·C2HO4 − (I), comprises one 1,2,4-triazolium cation and one hydrogen oxalate anion. In the crystal, the hydrogen oxalate anions are linked by O—H...O hydrogen bonds into chains running parallel to [100].
Nutcha Ponjan +2 more
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Acta Crystallographica Section E: Crystallographic Communications, 2019 In the title compound, C10H10N2OS, the five atoms of the thiophene ring are essentially coplanar (r.m.s. deviation = 0.0037 Å) and the pyridazine ring is non-planar.
Said Daoui +6 more
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Bis(mefloquinium) butanedioate ethanol monosolvate: crystal structure and Hirshfeld surface analysis [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2019 The asymmetric unit of the centrosymmetric title salt solvate, 2C17H17F6N2O+· C4H4O42−·CH3CH2OH, (systematic name: 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium butanedioate ethanol monosolvate) comprises two independent cations, with almost superimposable conformations and each approximating the shape of the letterL, a ...
Jámes L. Wardell +2 more
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Transcript of Dissecting the Hirshfeld Surface
, 2023 The Hirshfeld surface was introduced by Spackman and Byrom in 1997, based on the Hirshfeld partitioning scheme for electronic contribution in molecular crystals. The Hirshfeld surface analysis and its fingerprint have become since then popular tools for visualization of intermolecular interactions and crystal packing.
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Site selectivity of halogen oxygen bonding in 5- and 6-haloderivatives of uracil [PDF]
, 2019 Seven 5-and 6-halogenated derivatives of uracil or 1-methyluracil (halogen = Cl, Br, I) were studied by single crystal X-ray diffraction. In contrast with pure 5-halouracils, where the presence of N-H…O and C-H…O hydrogen bonds prevents the formation ...
Portalone, Gustavo
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Crystal structure and Hirshfeld surface analysis of 2-aminopyridinium hydrogen phthalate [PDF]
Acta Crystallographica Section E Crystallographic Communications, 2019 Aminopyridine and phthalic acid are well known synthons for supramolecular architectures for the synthesis of new materials for optical applications. The 2-aminopyridinium hydrogen phthalate title salt, C5H7N2 +·C8H5O4 −, crystallizes in the non-centrosymmetric space group P21.
V. Siva +3 more
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Electronic friction-based vibrational lifetimes of molecular adsorbates: Beyond the independent atom approximation [PDF]
, 2015 We assess the accuracy of vibrational damping rates of diatomic adsorbates on metal surfaces as calculated within the local-density friction approximation (LDFA).
Juaristi, J. Iñaki +3 more
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Paramagnetic adsorbates on graphene: a charge transfer analysis
, 2008 We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene.
Leenaerts, O. +2 more
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Layer Antiferromagnetic State in Bilayer Graphene : A First-Principle Investigation [PDF]
, 2012 The ground state of bilayer graphene is investigated by the density functional calculations with local spin density approximation. We find a ground state with layer antiferromagnetic ordering, which has been suggested by former studies based on ...
Gao, Jin-Hua +3 more
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