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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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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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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Predicting and Rationalizing Piezoelectricity in Racemic Bioorganic Molecular Crystals
Angewandte Chemie, EarlyView.Racemic molecular crystals, composed of equal mixtures of chiral enantiomeric components, are predicted to exhibit significant piezoelectric responses and favourable mechanical flexibility. This study identifies organic and bioorganic racemates as promising candidates for sustainable, lead‐free materials, enabling next‐generation applications in energy
Shubham Vishnoi, Sarah Guerin
wiley +2 more sources
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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Ab initio data-analytics study of carbon-dioxide activation on semiconductor oxide surfaces [PDF]
, 2020 The excessive emissions of carbon dioxide (CO$_2$) into the atmosphere threaten to shift the CO$_2$ cycle planet-wide and induce unpredictable climate changes.
Ghiringhelli, Luca M. +7 more
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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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PyCDFT: A Python package for constrained density functional theory
, 2020 We present PyCDFT, a Python package to compute diabatic states using constrained density functional theory (CDFT). PyCDFT provides an object-oriented, customizable implementation of CDFT, and allows for both single-point self-consistent-field ...
Cheng, Man-Hin +5 more
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Effect of pressure on the crystal structure of alpha-glycylglycine to 4.7 GPa; application of Hirshfeld surfaces to analyse contacts on increasing pressure [PDF]
, 2006 The crystal structure of alpha-glycylglycine (alpha-GLYGLY) has been determined at room temperature at pressures between 1.4 and 4.7 GPa. The structure can be considered to consist of layers.
Allan, D R +3 more
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Angewandte Chemie, EarlyView.Anionic high‐spin iron(II) imido complexes are catalysts for the hydrogen isotope exchange (HIE) reaction with pyridine as the substrate. The alkali metal counter‐cation plays critical roles in activating the substrate and facilitating deuteration. These complexes catalyze site‐selective α‐, α,β,γ‐, and β,γ‐deuteration of pyridine, where the counter ...
Bin Feng +6 more
wiley +2 more sources