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Synthesis, mechanism of formation, and molecular orbital calculations of arylamidoximes
(SPRINGER WIEN, 2009)
A simple and easy synthesis of ten arylamidoximes from arylnitriles and hydroxylamine is described. The formation of the arylamides has been observed to a much lesser extent in the present work. A new mechanism for the ...
A semiempirical quantum mechanical approach towards understanding of cyclopropenone reactivity
(Elsevier Science BvAmsterdamHolanda, 1996)
In Silico study of carcinogenic o-Quinone metabolites derived from polycyclic aromatic hydrocarbons (PAHs)
(John Wiley & Sons Ltd, 2012-08)
A computational density functional theory study on the structural and electronic properties of several polycyclic aromatic hydrocarbon (PAH) ortho-quinones was performed and the possible mechanism of DNA-adduct formation ...
Relaxational behavior of poly(4-tetrahydropyranyl) methacrylate
(WILEY, 2006)
Complex permittivity of poly(4-tetrahydropyranyl methacrylate) (P4THPMA) was measured by dielectric spectroscopy. The spectra obtained show several relaxation processes labeled as delta, gamma, beta, and alpha in increasing ...
Theoretical investigation of the conformational behaviour of 3-monosubstituted 2-methylpropenes
(Elsevier Science BvAmsterdamHolanda, 2003)
Molecular Modeling Study of Dihydrofolate Reductase Inhibitors. Molecular Dynamics Simulations, Quantum Mechanical Calculations, and Experimental Corroboration
(American Chemical Society, 2013-06)
A molecular modeling study on dihydrofolate reductase (DHFR) inhibitors was carried out. By combining molecular dynamics simulations with semiempirical (PM6), ab initio, and density functional theory (DFT) calculations, a ...