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Mostrando ítems 1-10 de 137
Fotoluminescência do CaMoO4, MgTiO3 e b-ZnMoO4: um estudo teórico
(Universidade Federal de São CarlosUFSCarPrograma de Pós-Graduação em Química - PPGQCâmpus São Carlos, 2015-03-06)
In this work, calcium molybdate (CaMoO4) crystals, MgTiO3 (MTO) thin films and beta zinc molybdate (b-ZnMoO4) microcrystals were
synthesized by the different methods and structurally characterized X-ray diffraction (XRD), ...
A comparison of semiempirical and ab initio methods for calculating the electronic structure of C60 and C70 fullerenes
(2003)
The aim of this work is to find a method suitable at least for obtaining the isolated molecule band structure approximated by a Gaussian broadening of the discrete eigenvalues, to apply it for a first scan of bigger and ...
Electronic and optical properties of [Au(CH3CSS)]4cluster. A quantum chemistry study
(Royal Society of Chemistry, 2020-09)
The uses of the sulfur-gold bond in the design of new molecular clusters have gained increasing attention in recent years. Their size and shape are diverse providing a wide variety of optical and electronic properties. ...
On the stability and chemical bond of noble gas halide cations NgX+ (Ng = He – Rn; X = F – I)
(John Wiley and Sons Inc, 2020-10-24)
Despite the belief that noble gases (Ng) are completely inert and cannot form stable molecules, a variety of Ng compounds have been reported under laboratory conditions and others were recently detected in the interstellar ...
Estudo mecânico-quântico de derivados metóxi e hidróxi da molécula de benzofuranonaMechanical-quantum study of methoxy and hydroxy derivatives of benzofuranone molecule
(Universidade Federal de UberlândiaBrasilQuímica Industrial, 2018)
Structural deformation monitored by vibrational properties and orbital modeling in (Pb,Sm)TiO3 systems
(Pergamon-Elsevier B.V. Ltd, 2010-01-01)
Pb1-xSmxTiO3 (PST) powders with x varying from 0 to 0.1 were obtained by the polymeric precursor method, a soft chemical route. The vibrational properties relating tetragonal to pseudo-cubic phase transition were studied ...
An Ab Initio Multiple Cloning Method for Non-Adiabatic ExcitedState Molecular Dynamics in NWChem
(American Chemical Society, 2021-06)
The recently developed ab initio multiple cloning (AIMC) approach based on the multiconfigurational Ehrenfest (MCE) method provides a powerful and accurate way of describing the excited-state dynamics of molecular systems. ...
Hydrogen bond and the resonance effect on the formamide-water complexes
(Wiley-BlackwellMalden, 2012)