Results 131 to 140 of about 19,829 (269)
Hydrogen storage in pillared Li-dispersed boron carbide nanotubes [PDF]
, 2007 Ab initio density-functional theory study suggests that pillared Li-dispersed boron carbide nanotubes is capable of storing hydrogen with a mass density higher than 6.0 weight% and a volumetric density higher than 45 g/L. The boron substitution in carbon
Gao, Yi, Wu, Xiaojun, Zeng, Xiao Cheng
core +2 more sources
ChemistryOpen, Volume 15, Issue 5, May 2026.A recently proposed pH‐ and redox‐driven tristable [2]rotaxane in CH2Cl2 dilute solution is investigated, combining converged Density Functional Theory (DFT)‐based electronic eigenstates. The theoretical picture that has emerged allows to identify the local supramolecular interaction patterns capable of modulating the mutual position of a DB24C8 ...
Costantino Zazza +3 more
wiley +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2018 The title compound, C12H10N4O, comprises a central 1,2,3-triazole ring (r.m.s. deviation = 0.0030 Å) flanked by N-bound 4-cyanophenyl and C-bound acetyl groups, which make dihedral angles of 54.64 (5) and 6.8 (3)° with the five-membered ring, indicating ...
Julio Zukerman-Schpector +4 more
doaj +1 more source
Annealing Relaxation of Ultrasmall Gold Nanostructures
, 2014 Except serving as an excellent gift on proper occasions, gold finds applications in life sciences, particularly in diagnostics and therapeutics. These applications were made possible by gold nanoparticles, which differ drastically from macroscopic gold ...
Chaban, Vitaly
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Insights Into Bifenthrin Stereoisomers and Their Regulatory Implications
ChemistryOpen, Volume 15, Issue 5, May 2026.Bifenthrin is a pyrethroid insecticide with two stereogenic centers, generating four stereoisomers with distinct physicochemical and electronic properties. A combined crystallographic and density functional theory study, supported by Hirshfeld surface, quantum theory of atoms in molecules, natural bond orbital, and reactivity descriptor analyses ...
Nayara C. M. Santos +7 more
wiley +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2016 The title compound, C13H10N2O2 [also called 1-(pyridin-2-yl)-3-(pyridin-3-yl)propane-1,3-dione], features an almost planar (r.m.s. deviation = 0.0095 Å) central C3O2 core consolidated by an intramolecular hydroxy-O—H...O(carbonyl) hydrogen bond.
Sze-Ling Lee +4 more
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Triplet 4‐Nitrenemethyl‐Pyridine‐N‐Oxide: A Model Alkyl Nitrene Isolated in Cryogenic Matrices
Journal of Physical Organic Chemistry, Volume 39, Issue 5, May 2026.The simplest triplet alkyl nitrene bearing a pyridine‐N‐oxide moiety was generated by direct irradiation (λ > 350 nm) of the corresponding azide in an Ar matrix at 15 K. Quantum tunneling 1,2‐H shift to the corresponding imine is thermodynamically favorable but does not occur due to a high‐energy barrier (~36 kcal mol−1).
Cláudio M. Nunes +5 more
wiley +1 more source
Acta Crystallographica Section E: Crystallographic Communications, 2017 The title compound, C23H21N3O2, is constructed about an almost planar disubstituted aminourea residue (r.m.s. deviation = 0.0201 Å), which features an intramolecular amine-N—H...N(imine) hydrogen bond.
Ming Yueh Tan +4 more
doaj +1 more source
Leduc-Righi effect in superconductors with nontrivial density of states
, 1997 Increasing of electronic thermal conductivity of superconductor in the model with nontrivial density of states was considered. The electronic thermal conductivity K(T) of SC in the presence of external magnetic field was investigated.
Arfi +19 more
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