New understanding on the mechanism of organic inhibitors for magnesium alloy
Y Cui, T Zhang, F Wang - Corrosion Science, 2022 - Elsevier
The effect of inhibitors on the corrosion behavior of AZ91D magnesium (Mg) alloy was
investigated via a combination of experimental and computational approaches. A new …
investigated via a combination of experimental and computational approaches. A new …
Doping and dedoping processes of polypyrrole: DFT study with hybrid functionals
Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations at the
UB3LYP/6-31G (d) level have been performed to investigate the tunable nature, ie, doping …
UB3LYP/6-31G (d) level have been performed to investigate the tunable nature, ie, doping …
[HTML][HTML] Efavirenz dissolution enhancement I: co-micronization
MA Da Costa, RC Seiceira, CR Rodrigues… - Pharmaceutics, 2013 - mdpi.com
AIDS constitutes one of the most serious infectious diseases, representing a major public
health priority. Efavirenz (EFV), one of the most widely used drugs for this pathology …
health priority. Efavirenz (EFV), one of the most widely used drugs for this pathology …
Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory
M Suhasini, E Sailatha, S Gunasekaran… - Journal of Molecular …, 2015 - Elsevier
The Fourier transform infrared (FT-IR) and FT-Raman spectra of Lornoxicam were recorded
in the region 4000–450 cm− 1 and 4000–50 cm− 1 respectively. Density functional theory …
in the region 4000–450 cm− 1 and 4000–50 cm− 1 respectively. Density functional theory …
Dipole moment in medicinal research: green and sustainable approach
In this study, the synthesis, biological activity, and structure-activity relationships of diverse
compounds are described. In general, the relationships between dipole moments and …
compounds are described. In general, the relationships between dipole moments and …
Inhibition mechanism of interaction effect between charged character of inhibitor and rare earth elements for Mg-Gd-Y alloy
Y Cui, Z Yang, T Zhang, F Wang - Corrosion Science, 2023 - Elsevier
The inhibition mechanism of four inhibitors with different charge on Mg-Gd-Y alloy was
investigated experimentally and theoretically. The different charge of inhibitor evoked the …
investigated experimentally and theoretically. The different charge of inhibitor evoked the …
Molecular structure, vibrational spectra and HOMO, LUMO analysis of yohimbine hydrochloride by density functional theory and ab initio Hartree–Fock calculations
Yohimbine hydrochloride (YHCl) is an aphrodisiac and promoted for erectile dysfunction,
weight loss and depression. The optimized geometry, total energy, potential energy surface …
weight loss and depression. The optimized geometry, total energy, potential energy surface …
Antagonistic properties of a natural product–Bicuculline with the gamma-aminobutyric acid receptor: Studied through electrostatic potential mapping, electronic and …
A Srivastava, P Tandon, S Jain, BP Asthana - Spectrochimica Acta Part A …, 2011 - Elsevier
(+)-Bicuculline (hereinafter referred to as bicuculline), a phthalide isoquinoline alkaloid is of
current interest as an antagonist of gamma-aminobutyric acid (GABA). Its inhibitor properties …
current interest as an antagonist of gamma-aminobutyric acid (GABA). Its inhibitor properties …
Study on the structure and vibrational spectra of efavirenz conformers using DFT: Comparison to experimental data
Efavirenz,(S)-6-chloro-4-(cyclopropylethynyl)-1, 4-dihydro-4-(trifluoromethyl)-2H-3, 1-
benzoxazin-2-one, is an anti HIV agent belonging to the class of the non-nucleoside …
benzoxazin-2-one, is an anti HIV agent belonging to the class of the non-nucleoside …
Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations
M Suhasini, E Sailatha, S Gunasekaran… - … Acta Part A: Molecular …, 2015 - Elsevier
A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has
been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis …
been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis …