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Simulation of natural dyes adsorbed on TiO2for photovoltaic applications
(Elsevier Ltd, 2017)
The origin of photoluminescence in amorphous lead titanate
(Springer, 2003-03)
Sensing mechanism elucidation of a chemosensor based on a metal-organic framework selective to explosive aromatic compounds
(John Wiley and Sons Inc., 2020)
Agregados moleculares de pre-nucleación en la atmósfera
(2020)
Los mecanismos de formación de partículas atmosféricas desde la fase gaseosa todavía no han sido descriptos de forma satisfactoria. Dado el tamaño mínimo que los distingue y la consecuente inaccesibilidad experimental, los ...
Unoccupied interface and molecular states in thiol and dithiol monolayers
(American Chemical Society, 2017)
The electronic structure of self-assembled monolayers (SAMs) formed by thiols of different lengths and dithiol molecules bound to Au(111) has been characterized. Inverse photoemission spectroscopy (IPES) and density ...
New Perspectives on the Role of Frontier Molecular Orbitals in the Study of Chemical Reactivity: A Review
(Brazilian Chemical Soc, 2016-01-01)
Molecular orbitals play a crucial role in the understanding of the chemical reactivity at the atomic level and are important descriptors for the rationalization of various chemical reactions. In this context, the molecular ...
Frontier molecular orbital analysis for determining the equilibrium geometries of atmospheric prenucleation complexes
(John Wiley & Sons Inc, 2020-02)
A systematic characterization of the frontier molecular orbitals (FMO) of gas-phase prenucleation complexes between H2SO4 and other molecules present in the atmosphere (NH3, H2O, (CH3)OH, HF, (CH3)2PH, (CH3)SH) is carried ...
A THEORETICAL ANALYSIS OF THE KOHN-SHAM AND HARTREE-FOCK ORBITALS AND THEIR USE IN THE DETERMINATION OF ELECTRONIC PROPERTIES
(Sociedad Chilena de Química, 2003)
A quantum chemical study on a set of non-imidazole H(3) antihistamine molecules
(ELSEVIER SCIENCE INC, 2010)
Molecular orbital calculations were carried out on a set of 28 non-imidazole H(3) antihistamine compounds using the Hartree-Fock method in order to investigate the possible relationships between electronic structural ...