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Tetrahydroisoquinolines acting as dopaminergic ligands: a molecular modeling study using MD simulations and QM calculations
(Springer Verlag Berlín, 2012-02)
A molecular modeling study on 16 1-benzyl tetrahydroisoquinolines (BTHIQs) acting as dopaminergic ligands was carried out. By combining molecular dynamics simulations with ab initio and density functional theory (DFT) ...
Ab-initio and DFT calculationd on molecular structure, NBO, HOMO-LUMO study and a new vibrational analysis of 4-(dimethylamino) benzaldehyde
(Pergamon-Elsevier Science Ltd, 2015-01)
The experimental and theoretical study on the molecular structure and a new vibrational analysis of 4-(Dimethylamino) Benzaldehyde (DMABA) is presented. The IR and Raman spectra were recorded in solid state. Optimized ...
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), ...
Structural properties and the pressure-induced C → A phase transition of lanthanide sesquioxides from DFT and DFT + U calculations
(Elsevier Science Sa, 2016-04)
Density functional theory (DFT) calculations were performed to analyze the structural properties of rare-earth lanthanide sesquioxides (Ln2O3) with the hexagonal A and the cubic C phases. The calculations were performed ...
TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
(Elsevier Science, 2016-07)
We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together ...
Investigation on the structural properties in Er-doped PbTiO3 compounds: A correlation between experimental and theoretical results
(Elsevier B.V. Sa, 2008-08-25)
The aim of this work is to investigate the structural properties of the (Pb1-xErx)TiO3 (PET) powders, with x varying from 0.01 to 0.08, prepared by the polymeric precursor method. Combined X-ray diffraction, Raman spectroscopy ...
Investigation on the structural properties in Er-doped PbTiO3 compounds: A correlation between experimental and theoretical results
(Elsevier B.V. Sa, 2008-08-25)
The aim of this work is to investigate the structural properties of the (Pb1-xErx)TiO3 (PET) powders, with x varying from 0.01 to 0.08, prepared by the polymeric precursor method. Combined X-ray diffraction, Raman spectroscopy ...
Theoretical, ab initio and DFT, study of the structure and vibrational analysis of Raman, IR and INS spectra of (CH3)3SiNCO
(Elsevier Science, 2006-11)
The molecular geometry for trimethylsilylisocyanate ((CH3)3SiNCO) has been calculated at MP2 and DFT/B3LYP and DFT/B3PW91 methods, and using the 6-31G*, 6-311G**, 6-311++G**, cc-pVDZ and cc-pVTZ basis sets. The equilibrium ...