A quantum mechanical investigation of nanocone oxide as a drug carrier for zidovudine: AIDS drug
AR Ayub, G Basharat, S Arshad, S Nazir… - Journal of Molecular …, 2023 - Elsevier
Traditionally, nanocones as a drug delivery material allow controlled drug delivery close to
the target area while reducing the toxicity and generic accumulation associated with …
the target area while reducing the toxicity and generic accumulation associated with …
Furfural Analogs as Sustainable Corrosion Inhibitors—Predictive Efficiency Using DFT and Monte Carlo Simulations on the Cu(111), Fe(110), Al(111) and Sn(111) …
Nowadays, theoretical calculation tools have become powerful in predicting the behavior of
corrosion inhibitors on the surface of metals and, therefore, avoiding energy consumption …
corrosion inhibitors on the surface of metals and, therefore, avoiding energy consumption …
Adsorption of methylene blue cationic dye onto brookite and rutile phases of titanium dioxide: Quantum chemical and molecular dynamic simulation studies
M Khnifira, S El Hamidi, A Mahsoune, M Sadiq… - Inorganic Chemistry …, 2021 - Elsevier
This study reports the statistical physics modeling of the methylene blue cationic dye
(MBCD) adsorption in aqueous solution on TiO 2 surface. In order to comprehend the …
(MBCD) adsorption in aqueous solution on TiO 2 surface. In order to comprehend the …
Experimental and theoretical investigations of benzoic acid derivatives as corrosion inhibitors for AISI 316 stainless steel in hydrochloric acid medium: DFT and Monte …
M Alahiane, R Oukhrib, YA Albrimi, H Abou Oualid… - RSC …, 2020 - pubs.rsc.org
The inhibition efficiency of benzoic acid (C1), para-hydroxybenzoic acid (C2), and 3, 4-
dihydroxybenzoic acid (C3) towards enhancing the corrosion resistance of austenitic AISI …
dihydroxybenzoic acid (C3) towards enhancing the corrosion resistance of austenitic AISI …
Crystal engineering of a co-crystal of antipyrine and 2-chlorobenzoic acid: relative energetic contributions based on multipolar refinement
The growth and stability of a new cocrystal between antipyrine and 2-chlorobenzoic acid
(AN–CBA) is analysed in terms of electrostatic and topological parameters via an …
(AN–CBA) is analysed in terms of electrostatic and topological parameters via an …
Experimental and theoretical charge density, intermolecular interactions and electrostatic properties of metronidazole
C Kalaiarasi, C George, RG Gonnade… - … Section B: Structural …, 2019 - journals.iucr.org
Metronidazole is a radiosensitizer; it crystallizes in the monoclinic system with space group
P21/c. The crystal structure of metronidazole has been determined from high-resolution X …
P21/c. The crystal structure of metronidazole has been determined from high-resolution X …
On the conformation, molecular interactions and electron density of a natural flavonoid derivative
FM Niquini, JC Tenorio, MFGF da Silva… - Journal of Molecular …, 2020 - Elsevier
The molecular structure of limonianin (1), a natural compound isolated from the root of Citrus
limonia, was determined by X-ray diffraction. The structure of 1 crystallizes in the monoclinic …
limonia, was determined by X-ray diffraction. The structure of 1 crystallizes in the monoclinic …
A Theoretical Study of Phytochemicals as Green Corrosion Inhibitors
MJ Radhi, IM Mizeel - Academia Open, 2024 - ijppr.umsida.ac.id
In this research, the effectiveness role of phytochemicals as agents for inhibiting corrosion
was studied, including eugenol, cinnamaldehyde, and cinnamic acid. All quantum chemical …
was studied, including eugenol, cinnamaldehyde, and cinnamic acid. All quantum chemical …
[PDF][PDF] Biointerface Research in Applied Chemistry
AM Bayoumy, H Elhaes, O Osman, KT Kholmurodov… - interactions - researchgate.net
Chitosan one of the polysaccharide family own unique hydrogen bonding dedicates it to
many applications. Many researchers reported the biological applications of chitosan …
many applications. Many researchers reported the biological applications of chitosan …