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Mostrando ítems 51-60 de 2031
Thermodynamics of hydrogen bonding in polycomplexes of poly(4-vinylpyridine) with maleic acid-alt-ethylene copolymer
(ELSEVIER SCIENCE BV, 2003)
Hydrogen bonding formation in a polymer complex between poly(4-vinylpyridine) (P4VPy) and maleic acid-alt-ethylene (MA-alt-E) copolymer has been studied. Fourier transform infrared spectroscopic (FT-IR) studies have evidenced ...
A DFT study of hydrogen storage in Zr(Cr0.5Ni0.5)2 Laves phase
(Pergamon-Elsevier Science Ltd, 2016-01)
Theoretical studies on the total energy, electronic structure and bond of Zr(Cr0.5Ni0.5) 2 intermetallic compound and its hydrides were performed using density functional calculations. The optimized c/a ratio was found in ...
Hydrogen role on the properties of amorphous silicon nitride
(1999-08-15)
We have developed an interatomic potential to investigate structural properties of hydrogenated amorphous silicon nitride. The interatomic potential used the Tersoff functional form to describe the Si–Si, Si–N, Si–H, N–H, ...
Interaction of hydrogen and platinum over a B2 FeTi (110) Slab
(Pergamon-Elsevier Science Ltd, 2011-07)
In this work, we present a density functional theory (DFT) study of hydrogen interaction with Pt on a B2 FeTi (110) metallic surface. DFT is used to trace relevant orbital interactions and to discuss the electronic ...
Redox-state sensing by hydrogen bonds in the CuA center of cytochrome c oxidase
(Elsevier Science Inc, 2013-07)
Cytochrome c oxidases (CcO) couple electron transfer to active proton translocation through a gated mechanism that minimizes energy losses by preventing protons from flowing backwards or leaking. Such a complex mechanism ...
Crystal structure of 4-[(adamantan-1-yl)amino]naphthalene-1,2-dione
(2019)
The title compound, C20H21NO2, an example of a stable 1,2-naphthoquinone, was determined by single-crystal X-ray diffraction analysis at 100 K. This structure illustrates steric buttressing of the adamantanyl group, forcing ...
Crystal structure of 4-[(adamantan-1-yl)amino]naphthalene-1,2-dione
(2019)
The title compound, C20H21NO2, an example of a stable 1,2-naphthoquinone, was determined by single-crystal X-ray diffraction analysis at 100 K. This structure illustrates steric buttressing of the adamantanyl group, forcing ...
H-1 NMR and theoretical studies on the conformational equilibrium of tryptophan methyl ester
(Elsevier Science BvAmsterdamHolanda, 2013)
Role of hydrogen bonds and weak non-covalent interactions in the supramolecular assembly of 9-hydroxyeucaliptol: crystal structure, Hirshfeld surface analysis, and DFT calculations
(Springer, 2021-01-05)
The compound 1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-9-ol (9-hydroxyeucaliptol) has been prepared and characterized by single-crystal X-ray diffraction analysis, infrared, Raman, and UV-visible spectroscopies. The molecular ...