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Simulation of natural dyes adsorbed on TiO2for photovoltaic applications
(Elsevier Ltd, 2017)
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 ...
Condensation of frontier molecular orbital fukui functions
(AMERICAN CHEMICAL SOCIETY, 2004)
Condensation of frontier molecular orbital fukui functions
(AMERICAN CHEMICAL SOCIETY, 2004)
Condensation of frontier molecular orbital fukui functions
(AMERICAN CHEMICAL SOCIETY, 2004)
Introduction of external field effects in the frontier molecular orbital theory of chemical reactivity
(1992)
External field effects are introduced in both charge and orbital control terms of Klopman–Salem formalism for the study of chemical reactivity in condensed phase. An analytical expression is derived for the change of the ...
Proposal of a simple and effective local reactivity descriptor through a topological analysis of an orbital-weighted fukui function
(John Wiley and Sons Inc., 2017)