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Quantum information from selected elementary chemical reactions: Maximum entangled transition state
(John Wiley & Sons Inc, 2015-10)
Quantum entanglement features exhibited by the reaction path of some selected elementary chemical reactions: hydrogenic abstraction, nucleophilic hydrogenic substitution, three-atom insertion reaction of silylene into ...
THE INTERACTION OF ATOMIC OXYGEN WITH SMALL COPPER CLUSTERS: A THEORETICAL APPROACH
(Sociedad Chilena de Química, 2005)
Semiempirical SCF-MO calculations on the tautomeric equilibrium of histamine in gas phase and in aqueous solution
(Sociedad Chilena de Química, 1998)
The potential energy surface of hstamine monocation is calculated by MNDO types methodologies and by the Reaction Field model at CNDO/2 level, in order to rationalize the experimental findings about the relative abundance ...
Quantum Chemical and Kinetics Study of the Thermal Gas Phase Decomposition of 2-Chloropropene
(American Chemical Society, 2013-09)
A detailed theoretical study of the kinetics of the thermal decomposition of 2-chloropropene over the 600–1400 K temperature range has been done. The reaction takes place through the elimination of HCl with the concomitant ...
Quantum-chemical studies on mutagenicity of aromatic and heteroaromatic amines
(Frontiers in Bioscience, 2013-01)
With the prospect of potential treatments for Huntington's disease (HD), non-invasive markers of disease progression are needed. Cognitive impairment has long been recognised as one of the core symptoms of HD. The first ...
Sequential nearest-neighbor effects on computed 13Cα chemical shifts
(Springer, 2010-09)
To evaluate sequential nearest-neighbor effects on quantum-chemical calculations of 13Cα chemical shifts, we selected the structure of the nucleic acid binding (NAB) protein from the SARS coronavirus determined by NMR in ...
Electrostatic theory for imaging experiments on local charges in quantum Hall systems
(Elsevier Science BvAmsterdamHolanda, 2006)
Theoretical kinetic study of the reaction of SF5 radical with F2, Cl2 and SF5
(Elsevier, 2016-08)
A kinetic study of the gas phase reaction of the SF5 radical with the species F2, Cl2 and SF5 has been performed. Quantum chemical calculations employing the DFT methods B3LYP, BMK, MPWB1K, BB1K and M06-2X combined with ...