Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface …
We present a new continuum solvation model based on the quantum mechanical charge
density of a solute molecule interacting with a continuum description of the solvent. The …
density of a solute molecule interacting with a continuum description of the solvent. The …
Combining quantum mechanics methods with molecular mechanics methods in ONIOM
The purpose of this paper is 2-fold. First, we present several extensions to the ONIOM (QM:
MM) scheme. In its original formulation, the electrostatic interaction between the regions is …
MM) scheme. In its original formulation, the electrostatic interaction between the regions is …
A computational study on corrosion inhibition performances of novel quinoline derivatives against the corrosion of iron
In this computational study, the adsorption and corrosion inhibition properties of some novel
quinoline derivatives namely, 2-amino-7-hydroxy-4-phenyl-1, 4-dihydroquinoline-3 …
quinoline derivatives namely, 2-amino-7-hydroxy-4-phenyl-1, 4-dihydroquinoline-3 …
Theoretical evaluation of corrosion inhibition performance of some pyrazine derivatives
The adsorption properties of three pyrazine compounds namely, 2-methylpyrazine (MP), 2-
aminopyrazine (AP) and 2-amino-5-bromopyrazine (ABP), for steel corrosion was …
aminopyrazine (AP) and 2-amino-5-bromopyrazine (ABP), for steel corrosion was …
Schiff bases as corrosion inhibitor for aluminium in HCl solution
Three Schiff bases named 1, 5-bis [2-(2-hydroxybenzylideneamino) phenoxy]-3-oxopentane
(D1), 1, 5-bis [2-(5-chloro-2-hydroxybenzylideneamino) phenoxy]-3-oxopentane (D2) and 1 …
(D1), 1, 5-bis [2-(5-chloro-2-hydroxybenzylideneamino) phenoxy]-3-oxopentane (D2) and 1 …
Quantum chemical and molecular dynamic simulation studies for the prediction of inhibition efficiencies of some piperidine derivatives on the corrosion of iron
The adsorption and corrosion inhibition properties of three piperidine derivatives namely,(1-
(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine-4-yl)-2, 5-dimethoxybenzenesulfonamide …
(5-fluoro-2-(methylthio) pyrimidine-4-yl) piperidine-4-yl)-2, 5-dimethoxybenzenesulfonamide …
Computational, Monte Carlo simulation and experimental studies of some arylazotriazoles (AATR) and their copper complexes in corrosion inhibition process
The inhibition properties of three synthesized 3-(-arylazo)-l, 2, 4-triazole (AATR) derivatives
were investigated for copper corrosion in aerated 0.5 M HNO 3 acid using potentiodynamic …
were investigated for copper corrosion in aerated 0.5 M HNO 3 acid using potentiodynamic …
Parallel damage in mitochondria and lysosomes is an efficient way to photoinduce cell death
Cells challenged by photosensitized oxidations face strong redox stresses and rely on
autophagy to either survive or die. However, the use of macroautophagy/autophagy to …
autophagy to either survive or die. However, the use of macroautophagy/autophagy to …
Experimental and density functional studies on 4-(3, 4-dihydroxybenzylideneamino) antipyrine, and 4-(2, 3, 4-trihydroxybenzylideneamino) antipyrine
YX Sun, QL Hao, WX Wei, ZX Yu, LD Lu… - Journal of Molecular …, 2009 - Elsevier
Two antipyrine derivates, 4-(3, 4-dihydroxybenzylideneamino) antipyrine (DHBAP), and 4-
(2, 3, 4-trihydroxybenzylideneamino) antipyrine (THBAP), are structurally similar Schiff …
(2, 3, 4-trihydroxybenzylideneamino) antipyrine (THBAP), are structurally similar Schiff …
Experimental, DFT calculations and MC simulations concept of novel quinazolinone derivatives as corrosion inhibitor for mild steel in 1.0 M HCl medium
New compounds derived from quinazolinone namely, 3-methyl-2-(p-tolyl) quinazolin-4 (3H)-
one (QZ-CH 3), 2-(4-hydroxyphenyl)-3-methylquinazolin-4 (3H)-one (QZ-OH), 3-methyl-2-(4 …
one (QZ-CH 3), 2-(4-hydroxyphenyl)-3-methylquinazolin-4 (3H)-one (QZ-OH), 3-methyl-2-(4 …