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Hydrogen role on the properties of amorphous silicon nitride
(1999-08-15)
We have developed an interatomic potential to investigate structural properties of hydrogenated amorphous silicon nitride. The interatomic potential used the Tersoff functional form to describe the Si–Si, Si–N, Si–H, N–H, ...
Exploring the binding mechanism of Guaijaverin to human serum albumin: Fluorescence spectroscopy and computational approach
(Pergamon-Elsevier B.V. Ltd, 2012-11-01)
The Guaijaverin (Gua) is a polyphenolic substance which exhibits some pharmacological activities such as antibacterial and antioxidant activities. Here we have investigated the binding of Gua with human serum albumin (HSA) ...
Exploring the binding mechanism of Guaijaverin to human serum albumin: Fluorescence spectroscopy and computational approach
(Pergamon-Elsevier B.V. Ltd, 2012-11-01)
The Guaijaverin (Gua) is a polyphenolic substance which exhibits some pharmacological activities such as antibacterial and antioxidant activities. Here we have investigated the binding of Gua with human serum albumin (HSA) ...
The Raman Spectrum of the Squarate (C4O4-2 ) Anion: An Ab Initio Basis Set Dependence Study
(Sociedade Brasileira de Química, 2002)
Ab initio LSDA and LSDA+U study of pure and Cd-doped cubic lanthanide sesquioxides
(American Physical Society, 2013-07)
The electronic, structural, and hyperfine properties of pure and Cd-doped lanthanide (Ln) sesquioxides with the cubic bixbyite structure (Ln2O3, Ln ranging from La to Lu) have been studied using the full-potential augmented ...
Exploration of the (ethanol)4-water heteropentamers potential energy surface by simulated annealing and Ab initio molecular dynamics
(2011)
A DFT electronic structure study of the (ethanol)4-water heteropentamers at the B3LYP/6-31+G(d) model chemistry was carried out. To get determine possible configurations, the potential energy surface (PES) was explored ...
Conformational analyses and SAR studies of antispermatogenic hexahydroindenopyridines
(Elsevier Science BvAmsterdamHolanda, 2003)
Modelo teórico quântico para o processo de adsorção físicaQuantium theoretical model for the physical adsorption of He by solid Xe
(Sociedade Brasileira de Química, 1998)