A low-cost electrochemical method for the determination of sulfadiazine in aquaculture wastewater

Y Liu, J Chen, H Hu, K Qu, Z Cui - International Journal of Environmental …, 2022 - mdpi.com
As the concept of green development spreads worldwide, environmental protection
awareness for production and life has been continuously strengthened. Antibiotic residues …

Alchemical geometry relaxation

G Domenichini, OA von Lilienfeld - The Journal of Chemical Physics, 2022 - pubs.aip.org
We propose the relaxation of geometries throughout chemical compound space using
alchemical perturbation density functional theory (APDFT). APDFT refers to perturbation …

Quantum chemical prediction of the acidities of sulfonamide inhibitors of carbonic anhydrase

Y Jiang, CT Supuran, J Ho - The Journal of Physical Chemistry A, 2022 - ACS Publications
This study examined two p K a calculation approaches (direct and proton exchange
schemes) that employ high-level quantum chemical methods and implicit solvent models to …

[PDF][PDF] Structural Attributes of Organic Compounds for UV-Spectrophotometric Determination of Dissociation Constant-A Systematic Review.

N Thangavel, M Al Bratty, H Al Hazmi… - Oriental Journal of …, 2022 - researchgate.net
ABSTRACT UV-spectrophotometric determination of dissociation constant (pKa) is used
routinely in various research fields. This review highlights the structural attributes of organic …

The prediction of pKa values for phenolic compounds by the DFT theory

NT My, N Van Din, M Van Bay - Tạp chí Khoa học và Công nghệ-Đại học …, 2022 - jst-ud.vn
The acid dissociation constant is an important parameter that affects the physicochemical
properties of molecules in solution. A set of 20 phenolic compounds were used to establish …