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A semiempirical computational study of aziridinone and diaziridinone reactivity.
(Soc Brasileira QuimicaSao PauloBrasil, 1999)
Reductive hydrogen elimination by an iron metal center. Feq (q=+ 1,0,-1). A semiempirical molecular orbital study
(Facultad Experimental de Ciencias de la Universidad del Zulia, 2011)
Polymeric ligand-metal acetate interactions: Spectroscopic study and semi-empirical calculations
(Sociedad Chilena de Química, 2005)
A semiempirical quantum mechanical approach towards understanding of cyclopropenone reactivity
(Elsevier Science BvAmsterdamHolanda, 1996)
Symmetry-adapted HAM/3 method and its application to symmetric molecules
(Elsevier Science BvAmsterdamHolanda, 2002)
Adsorption of Phenols from Different Solvents on Graphene: Semi-Empirical Quantum Mechanical Calculations
(Sage Publications, 2013-05)
The adsorption of phenol from aqueous solutions on carbon surfaces is discussed from different theoretical points of view, such as Monte–Carlo simulations, semi-empirical calculations, density functional theory and molecular ...
Semiempirical model for adsorption of polyatomics
(American Chemical Society, 2006-03-04)
Multisite-occupancy adsorption is described by using a new formalism based on the occupation balance approximation (Romá, F.; Ramirez-Pastor, A. J.; Riccardo, J. L. J. Chem. Phys. 2001, 114, 10932). In this framework, the ...
Resonance Raman investigation and semi-empirical calculation of the natural carotenoid bixin
(1997)
A detailed resonance Raman investigation of the natural carotenoid bixin (6,6′-diapo-ψ-ψ′-carotenedioic acid monomethyl ester) was undertaken in chloroform solution. The excitation profiles of four fundamentals, one overtone ...