Assessing cationic dye adsorption mechanisms on MIL-53 (Al) nanostructured MOF materials using quantum chemical and molecular simulations: Toward …
I Salahshoori, MN Jorabchi, S Ghasemi… - Journal of Water …, 2023 - Elsevier
The escalating levels of environmental pollutants, particularly cationic dyes, present a
significant ecological threat. Cationic dyes such as rhodamine B (RB) and methylene blue …
significant ecological threat. Cationic dyes such as rhodamine B (RB) and methylene blue …
Advancements in wastewater Treatment: A computational analysis of adsorption characteristics of cationic dyes pollutants on amide Functionalized-MOF …
I Salahshoori, MN Jorabchi, S Ghasemi, M Golriz… - Separation and …, 2023 - Elsevier
Recently, research has become increasingly concerned with removing cationic synthetic
dyes from the environment because of their aromatic rings and ecological stability, which …
dyes from the environment because of their aromatic rings and ecological stability, which …
Study of modified PVDF membranes with high-capacity adsorption features using Quantum mechanics, Monte Carlo, and Molecular Dynamics Simulations
I Salahshoori, A Mohseni, MN Jorabchi… - Journal of Molecular …, 2023 - Elsevier
Petrochemical wastewater should be appropriately handled to avoid pollution in natural
water. A current research field in this area is to use super hydrophilic membranes with …
water. A current research field in this area is to use super hydrophilic membranes with …
Molecular dynamics and quantum simulation of different cationic dyes removal from contaminated water using UiO-66 (Zr)-(COOH) 2 metal–organic framework
L Feng, J Liu, NH Abu-Hamdeh, S Bezzina… - Journal of Molecular …, 2022 - Elsevier
Metal organic frameworks (MOFs) especially benzene-1, 4-dicarboxylic acid-functionalized
UiO-66 (UiO-66-(COOH) 2) with distinguished properties are great candidates for dyes …
UiO-66 (UiO-66-(COOH) 2) with distinguished properties are great candidates for dyes …
Molecular dynamic simulations and quantum chemical calculations of adsorption process using amino-functionalized silica
Present study focused on the adsorption behavior of two cationic dyes (Neutral Red (NR)
and Rhodamine B (RB)) on mesoporous silica (MPS) and amino-functionalized MPS with …
and Rhodamine B (RB)) on mesoporous silica (MPS) and amino-functionalized MPS with …
Molecular modeling investigation on mechanism of cationic dyes removal from aqueous solutions by mesoporous materials
Currently, mesoporous silica (MPS) adsorbents as promising material have been widely
used for toxic dyes removal from wastewater but understanding the detail of adsorption …
used for toxic dyes removal from wastewater but understanding the detail of adsorption …
Exploring diaminomaleonitrile-derived Schiff base ligand and its complexes: Synthesis, characterization, computational insights, biological assessment, and molecular …
A tetra dentate ONNO donor diaminomaleonitrile-based Schiff base ligand along with its four
new complexes of Co (II), Ni (II), Cu (II), and Zn (II) have been synthesized. The …
new complexes of Co (II), Ni (II), Cu (II), and Zn (II) have been synthesized. The …
Thioureas as building blocks for the generation of heterocycles and compounds with pharmacological activity: an overview
IL Goncalves, GO de Azambuja… - Mini-Reviews in …, 2018 - ingentaconnect.com
Background: Thioureas are widely used as intermediates in organic synthesis, and they are
commonly used in several classes of heterocycles. Objective: There has been an escalating …
commonly used in several classes of heterocycles. Objective: There has been an escalating …
Synthesis, characterization, pharmacological and computational studies of 4, 5, 6, 7-tetrahydro-1, 3-benzothiazole incorporated azo dyes
MR Maliyappa, J Keshavayya, NM Mallikarjuna… - Journal of Molecular …, 2019 - Elsevier
The present work describes the synthesis of five novel heterocyclic azo dyes (4a-4e) through
conventional diazo-coupling reaction of 4, 5, 6, 7-tetrahydro-1, 3-benzothiazole with various …
conventional diazo-coupling reaction of 4, 5, 6, 7-tetrahydro-1, 3-benzothiazole with various …
Synthesis, characterization, cytotoxicity studies, theoretical approach of adsorptive removal and molecular calculations of four new phosphoramide derivatives and …
K Gholivand, M Sabaghian, RE Malekshah - Bioorganic Chemistry, 2021 - Elsevier
In this study, four novel phosphoramide ligands (L1–L4) are synthesized and characterized
by 31 PNMR, 1 HNMR, MASS, and FT-IR spectroscopies. In vitro cell growth inhibition is …
by 31 PNMR, 1 HNMR, MASS, and FT-IR spectroscopies. In vitro cell growth inhibition is …