Computational Investigation of the Intermolecular Interactions between Decatungstate Acid and CX2O (X=H, F, Cl, and Br)
This study explores intermolecular interactions between the polyoxometalate (POM)
compound, decatungstate acid, and CX2O (X= H, F, Cl, and Br). Initial optimizations were …
compound, decatungstate acid, and CX2O (X= H, F, Cl, and Br). Initial optimizations were …
Intermolecular interactions between nitrosourea and polyoxometalate compounds
Herein, the aim of this work was to investigate the intermolecular interactions between
polyoxometalate (POMs) as a drug‐delivery system with nitrosourea at different sites: CH3 …
polyoxometalate (POMs) as a drug‐delivery system with nitrosourea at different sites: CH3 …
Exploring the Binding Characteristics of Phosphomolybdic Acid with CH3X (X= F, Cl, and Br) via DFT Calculations
This study investigates the potential use of phosphomolybdic acid (POM) as an adsorbate
for hazardous organic gases (CH3X, where X= F, Cl, and Br). Density functional theory …
for hazardous organic gases (CH3X, where X= F, Cl, and Br). Density functional theory …
DFT and MCDS Outcome for a Comparative Analysis of NO, NO2, SO, SO2 and SO3 Gas Adsorption onto a NaMgPO4 (033) Surface
J Attarki, M Khnifira, W Boumya, H Hajjaoui… - Surfaces, 2023 - mdpi.com
The research purpose of this work is to examine the adsorption interaction of gaseous
molecules (GMs), such as NO, NO2, SO, SO2, and SO3, with the surface of sodium …
molecules (GMs), such as NO, NO2, SO, SO2, and SO3, with the surface of sodium …
Study on adsorption behaviors of different cresols: first-principles calculation
Z Zhang, L Wang, X Zhou - Journal of Molecular Liquids, 2023 - Elsevier
Removal of organic pollutants is an important issue of wastewater treatment. The adsorption
effects of different types and numbers of O-cresol (ortho-cresol), M− cresol (meta-cresol) and …
effects of different types and numbers of O-cresol (ortho-cresol), M− cresol (meta-cresol) and …
Spectroscopic characterization, host-guest charge transfer, Hirshfeld surfaces, AIM-RDG and ELF study of adsorption and chemical sensing of heavy metals with new …
B Gassoumi, A Mehri, H Hammami, ME Castro… - Materials Chemistry and …, 2022 - Elsevier
Attributing to the chemical sensor application based on charge transfer phenomena
between the host and the guest for new derivative of calix [4] quinone, 1, 3-alternate-calix [4] …
between the host and the guest for new derivative of calix [4] quinone, 1, 3-alternate-calix [4] …
Olympicene as a high-performance sensor for lung irritants: A dispersion corrected DFT insight
Surge for the development of sensor for selective and accurate detection of toxic warfare
agents especially lung irritants is increasing day by day. Herein, by using the DFT approach …
agents especially lung irritants is increasing day by day. Herein, by using the DFT approach …
Theoretical investigation of structural parameters, reactivity behavior, and thermodynamic properties of Anderson polyoxometalate (POM)
INH Guermi, A Saal - Structural Chemistry, 2023 - Springer
Polyoxometalates (POMs) are widely used complexes in catalytic reactions owing to their
redox properties. We have carried out a theoretical study of these molecules using density …
redox properties. We have carried out a theoretical study of these molecules using density …
Electronic Structure Property and Disposal Efficiency of 2,2-Dichloropropionic Acid Using Metalloid (B, Si and Ge)-Decorated Gallium Nano-clusters (Ga12X12 (X …
Theoretical evaluation of gallium nano-clusters decorated with certain metalloids (B, Si and
Ge)(Ga12X12, where X= N, O) as proficient adsorbents for 2, 4-dichloropropionic acid (Dal) …
Ge)(Ga12X12, where X= N, O) as proficient adsorbents for 2, 4-dichloropropionic acid (Dal) …
Trapping of CO, CO2, H2S, NH3, NO, NO2, and SO2 by polyoxometalate compound
The forthcoming research includes the efficacy of polyoxometalate (POM) compound as an
adsorbent for the following pollutant gases CO, CO 2, H 2 S, NH 3, NO, NO 2, and SO 2. The …
adsorbent for the following pollutant gases CO, CO 2, H 2 S, NH 3, NO, NO 2, and SO 2. The …