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Towards an insight on photodamage in hair fibre by UV-light: An experimental and theoretical study
(2013-06-27)
Synopsis: Objectives: In this research, an experimental and theoretical study was conducted to design a photodegradation mechanism of the amino acid tryptophan (Trp) in hair fibres. Methods: For the experimental research, ...
Theoretical surface-enhanced Raman spectra study of substituted benzenes I. Density functional theoretical SERS modelling of benzene and benzonitrile
(PERGAMON-ELSEVIER SCIENCE LTD, 2008-12-01)
This paper reports a DFT modelling of SERS spectra for benzene and benzonitrile on the basis of a simple noncoordinate substrate-adsorbate model. Assignment of normal modes was obtained from internal force constants and ...
Jahn-Teller effect on the structure of the Sm-doped PbTiO3: A theoretical approach
(Elsevier B.V., 2007-07-01)
Samarium doped PbTiO3 (PT:Sm) and pure PbTiO3 (PT) powders were obtained by polymeric precursor method. These powders were characterized by X-ray diffraction (XRD) and theoretical calculations using the CRYSTAL98 program. ...
Jahn-Teller effect on the structure of the Sm-doped PbTiO3: A theoretical approach
(Elsevier B.V., 2007-07-01)
Samarium doped PbTiO3 (PT:Sm) and pure PbTiO3 (PT) powders were obtained by polymeric precursor method. These powders were characterized by X-ray diffraction (XRD) and theoretical calculations using the CRYSTAL98 program. ...
Exploring properties of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts and their anions by using ab initio calculations
(Springer, 2019-12)
The structural, electronic, and topological properties of a series of four members of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts have been explored by using ab initio calculations with the hybrid ...
Estudo computacional do óxido nítrico em solução: dinâmica molecular, potenciais de redução e fotoliberação por complexos de ru-nitrosil
(Universidade Federal de Minas GeraisUFMG, 2017-04-19)
During the last three decades, much eort has been devoted to understanding biological processes in which Nitric Oxide (NO) is involved. This interest is justied by the various biological functions attributed to this molecule, ...
Experimental and theoretical studies on the structure and spectroscopic properties of (E)-1-(2-aminophenyl)-3-(pyridine-4-yl) prop-2-en-1-one
(Elsevier Science, 2015-06-15)
(E)-1-(2-aminophenyl)-3-(pyridine-4-yl)prop-2-en-1-one (or simply 2-aminochalcone) was synthetized and characterized by elemental analysis, FT-IR, NMR, MS and XRD. Molecular geometry optimization, vibrational harmonic ...
Experimental TDPAC and Theoretical DFT Study of Structural, Electronic, and Hyperfine Properties in (111In →)111Cd-Doped SnO2 Semiconductor: Ab Initio Modeling of the Electron-Capture-Decay After-Effects Phenomenon
(American Chemical Society, 2018-08)
In this paper we investigate the effect of Cd doping at ultralow concentrations in SnO2 both experimentally, by measuring the temperature dependence of the electric quadrupole hyperfine interactions with time-differential ...
Exploration of the full conformational space of N-acetyl-L-glutamine-N-methylamide. An ab initio and density functional theory study
(American Chemical Society, 2003-06-03)
The full conformational space of N-acetyl-L-glutamine-N-methylamide was explored by ab initio (RHF/3-21G and RHF/6-31G(d)) and DFT (B3LYP/6-31G(d)) computations. On the Ramachandran hypersurface of four independent variables, ...
Ab-Initio and Vibrational Studies on Free Base, Cationic and Derived from Antihistaminic Cyclizine Agent
(Paripex, 2019-01)
Experimental available infrared, Attenuated Total Reflectance (ATR) and Raman spectra of cyclizine hydrochloride have been employed to perform the complete assignments of expected 120, 123 and 126 vibration modes for free ...