Published in Scientific Reports
For the CH3SH + OH atmospheric reaction, we study the mechanism, potential energy surface, thermodynamic parameters of all stationary points, and rate of generation of the main product channels at high, low, and intermediate pressures. In this study, the UMP2, UM062X, UB3LYP, and CCSD(T) methods by Dunning and Pople basis sets are used and the resu...
Published in Heliyon
Organic chemistry; Theoretical chemistry, Amylase; Diabetes; Hydrazides; Pechmann; X-ray diffraction; In silico molecular docking.
Published in Nature Communications
The abnormally low concentration of xenon compared to other noble gases in Earth’s atmosphere remains debated, as the identification of mantle minerals that can capture and stabilize xenon is challenging. Here, the authors propose that xenon iron oxides could be potential Xe hosts in Earth’s lower mantle.
Published in Heliyon
Organic chemistry; Pharmaceutical chemistry; Theoretical chemistry, Benzimidazole; Urease inhibition; Density functional theory; HOMO; LUMO; Molecular docking
Published in Heliyon
Materials Science, Materials Chemistry, Theoretical Chemistry, Chromone-3-Carboxylic Acid; DFT; Bacillus subtilis; Hirshfeld surface analysis, charge analysis, electronic properties
Published in Scientific Reports
Direct numerical simulation (DNS) of particle hydrodynamics in the multiphase industrial process enables us to fully learn the process and optimize it on the industrial scale. However, using high-resolution computational calculations for particle movement and the interaction between the solid phase and other phases in fine timestep is limited to ex...
Published in Heliyon
Theoretical chemistry, Cyclooxygenase-2; Diarylheterocyclic compounds; Molecular dynamics simulations; Structure-activity relationship; Per-residue energy decomposition
Published in Heliyon
Organic chemistry; Pharmaceutical chemistry; Theoretical chemistry; DFT; Imidazole; MEP; QTAIM; Docking.
Published in Heliyon
Materials chemistry, Theoretical chemistry, Corrosion inhibition; DFT calculations; Principal components analysis; Partial least squares regression; Principal component regression; Artificial neural networks; Cross validation
Published in Heliyon
Organic chemistry, Theoretical chemistry, Hydroxamic acid; HOMO-LUMO; NLO; QTAIM; Molecular docking.
