Results 1 to 10 of about 611,030 (339)
Hydrogen Atom and Molecule Adsorptions on FeCrAl (100) Surface: A First-Principle Study
Frontiers in Energy Research, 2021 FeCrAl alloys are promising accident-tolerant fuel (ATF) cladding materials for applications in light water reactors (LWRs). Despite the excellent mechanical and antioxidation properties, this series of iron-based alloys has poor hydrogen embrittlement ...
Xiaojing Li +3 more
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Exact Noncommutative Two-Dimensional Hydrogen Atom
Advances in High Energy Physics, 2021 In this work, we present an exact analysis of the two-dimensional noncommutative hydrogen atom. In this study, the Levi-Civita transformation was used to perform the solution of the noncommutative Schrodinger equation for Coulomb potential.
B. C. Wang +4 more
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1-Methyl-5-nitroimidazolium chloride
IUCrData, 2022 The title salt, C4H6N3O2+·Cl−, exhibits multiple hydrogen-bonding interactions involving the nitroimidazolium cation and the chloride anion. Strong hydrogen bonds between the amine hydrogen atom and the chloride anion link the ionic moieties.
Sophia Bellia +4 more
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A Geometric Definition of Short to Medium Range Hydrogen-Mediated Interactions in Proteins
Molecules, 2020 We present a method to rapidly identify hydrogen-mediated interactions in proteins (e.g., hydrogen bonds, hydrogen bonds, water-mediated hydrogen bonds, salt bridges, and aromatic π-hydrogen interactions) through heavy atom geometry alone, that is ...
Matthew Merski +3 more
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N-(Phenylsulfonyl)-l-asparagine
Acta Crystallographica Section E, 2009 In the title compound, C10H12N2O5S, one of the sulfonyl O atoms is hydrogen bonded to the amido N atom of an adjacent molecule. There is also a weak hydrogen-bonding interaction between the other sulfonyl O atom and the secondary amino N atom.
Muhammad Shafiq +4 more
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N-(p-Tolylsulfonyl)-l-asparagine
Acta Crystallographica Section E, 2010 In the title compound, C11H14N2O5S, the amide O atom acts as a hydrogen-bond acceptor from a carboxylate O atom and a secondary amino N atom. In addition, one of the sulfonyl O atoms and the carbonyl O atom of the carboxyl group also form hydrogen bonds ...
Muhammad Shafiq +4 more
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Hydrogen atom in phase space. The Kirkwood-Rihaczek representation [PDF]
, 2002 We present a phase-space representation of the hydrogen atom using the Kirkwood-Rikaczek distribution function. This distribution allows us to obtain analytical results, which is quite unique because an exact analytical form of the Wigner functions ...
A. N. Rihaczek +15 more
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Study on synergistic effects of H and He in α-Fe
Nuclear Materials and Energy, 2018 The synergistic effect of hydrogen and helium in α-Fe has been investigated using density functional theory calculation method. In perfect crystal of Fe, the presence of helium atom would decrease the dissolution energy of hydrogen atom near helium atom.
Jingming Shi, Naoyuki Hashimoto
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Cyclopentyldiphenyl(4-thiosemicarbazonopentanoato-κO)tin(IV)
Acta Crystallographica Section E, 2008 The Sn atom in the title compound, [Sn(C5H9)(C6H5)2(C6H10N3O2S)], exists within a tetrahedral geometry. The –NH2 group forms a weak hydrogen bond across a center of inversion to the S atom of an adjacent molecule, as well as another weaker hydrogen
Seik Weng Ng, Kong Mun Lo
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Acta Crystallographica Section E: Crystallographic Communications, 2020 The crystal structures of disodium hydrogen citrate monohydrate, Na2HC6H5O7(H2O), and diammonium sodium citrate, (NH4)2NaC6H5O7, have been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional ...
Jerry Hong +3 more
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