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A charge-charge flux-dipole flux decomposition of the dipole moment derivatives and infrared intensities of the AB(3) (A = N, P; B = H, F) molecules
(Elsevier Science BvAmsterdamHolanda, 2005)
Electronegativity under confinement
(MDPI, 2021)
The electronegativity concept was first formulated by Pauling in the first half of the 20th century to explain quantitatively the properties of chemical bonds between different types of atoms. Today, it is widely known ...
Quantum theory of atoms in molecules charge-charge flux-dipole flux models for the infrared intensities of X2CY (X = H, F, Cl; Y = O, S) molecules
(Amer Chemical SocWashingtonEUA, 2007)
Implementation of pseudopotential in the G3 theory for molecules containing first-, second-, and non-transition third-row atoms
(Amer Inst PhysicsMelvilleEUA, 2011)
Reactivity and Selectivity of Boron-Substituted Alkenes in the Diels-Alder Reaction with Cyclopentadiene. A Study of the Electron Charge Density and Its Laplacian
(American Chemical Society, 2014-07)
The effect of the nature of the boron moiety upon the reactivity and the selectivity of a variety of vinylboron dienophiles (1−12) in the Diels−Alder (DA) reaction was investigated using density functional theory and the ...
Estudo da natureza de interações químicas do tipo calcogênio e halogênio mediante o estudo da estrutura eletrônica e da teoria quântica de átomos em moléculas
(Universidade Federal de Santa MariaBrasilQuímicaUFSMPrograma de Pós-Graduação em QuímicaCentro de Ciências Naturais e Exatas, 2021-08-27)
In this work we present the results of a systematic analysis of the electronic structure of different chemical systems, through the Density Functional Theory (DFT), for the study of the nature of chemical bonds involving ...
Comparison of several expansions in the calculation of static electric dipole π polarizability of conjugated molecules by pertubation theory. The ground and the first excited singlet states
(1972)
Ground and excited singlet state dipole electric π polarizabilities of a set of conjugated molecules are calculated. Second order perturbation theory is used in the Epstein–Nesbet and Möller–Plesset versions. Hückel and ...
Density functional theory study of nitrogen atoms and molecules interacting with Fe(1 1 1) surfaces
(Elsevier Science, 2016-09)
We present Density functional theory (DFT) calculations for the investigation of the structural relaxation of Fe(1 1 1), as well as for the study of the interaction of nitrogen atoms and molecules with this surface. We ...