Modulating the D‐Band Center of Electrocatalysts for Enhanced Water Splitting

Z Wang, S Shen, J Wang… - Chemistry–A European …, 2024 - Wiley Online Library
To tackle the global energy scarcity and environmental degradation, developing efficient
electrocatalysts is essential for achieving sustainable hydrogen production via water …

Synthesis, characterization, antimicrobial, density functional theory, and molecular docking studies of novel Mn (II), Fe (III), and Cr (III) complexes incorporating 4-(2 …

HM Abd El-Lateef, MM Khalaf, AA Amer, M Kandeel… - ACS …, 2023 - ACS Publications
This work synthesized three new CrAz2, MnAz2, and FeAz2 complexes and investigated
them using IR, mass, UV spectroscopy, elemental analysis, conductivity and magnetic tests …

60 Years of Betaine 30─ From Solvatochromic Discovery to Future Frontiers

R Pandian, H Burda, I Alfurayj… - The Journal of …, 2024 - ACS Publications
Betaine-30 (B30) was reported by Karl Dimroth and Christian Reichardt et al. in 1963 as a
solvatochromic probe that can be easily synthesized, shows good solubility, and remains …

Observations into the reactivity, docking, DFT, and MD simulations of fludarabine and clofarabine in various solvents

G Venkatesh, S Haseena, JS Al-Otaibi, YS Mary… - Journal of Molecular …, 2023 - Elsevier
Abstract Fludarabine (FA) and Clofarabine (FCA) two novel drugs are studied
experimentally and theoretically. The solvation free energies of FA and FCA molecules have …

pH-Sensitive adsorption of gastrointestinal drugs (famotidine and pantoprazole) as pharmaceutical pollutants by using the Au-doped@ ZIF-90-glycerol adsorbent …

N Montazeri, I Salahshoori, P Feyzishendi… - Journal of Materials …, 2023 - pubs.rsc.org
Pharmaceutical pollutants, such as gastrointestinal drugs, pose a significant environmental
concern due to their widespread use and potential adverse effects on ecosystems. Insights …

Identification of acetylcholinesterase inhibitors from traditional medicinal plants for Alzheimer's disease using in silico and machine learning approaches

MT Islam, M Aktaruzzaman, A Saif, MMH Sourov… - RSC …, 2024 - pubs.rsc.org
Acetylcholinesterase (AChE) holds significance in Alzheimer's disease (AD), where
cognitive impairment correlates with insufficient acetylcholine levels. AChE's role involves …

A new approach for the evaluation of liquid waste generated from plant extraction process for the corrosion mitigation of carbon steel in acidic medium: case of …

R Kellal, DB Left, ZS Safi, N Wazzan… - Journal of Industrial and …, 2023 - Elsevier
In this study, the efficacy of liquid waste derived from the hydrodistillation of Chrysanthemum
Coronarium stems as a corrosion inhibitor for carbon steel in 1 M HCl was investigated …

Particle–Particle Random Phase Approximation for Predicting Correlated Excited States of Point Defects

J Li, Y Jin, J Yu, W Yang, T Zhu - Journal of Chemical Theory and …, 2024 - ACS Publications
The particle–particle random phase approximation (ppRPA) within the hole–hole channel
was recently proposed as an efficient tool for computing excitation energies of point defects …

Adaptive aromaticity in 18e metallapentalenes

Q Ye, Y Fang, J Zhu - Inorganic Chemistry, 2023 - ACS Publications
Complexes with aromaticity in both the lowest singlet state (S0) and the lowest triplet state
(T1)(denoted as adaptive aromaticity) are rare because according to Hückel's and Baird's …

Assessment of new imidazol derivatives and investigation of their corrosion-reducing characteristics for carbon steel in HCl acid solution

A Fatah, N Timoudan, M Rbaa, F Benhiba, R Hsissou… - Coatings, 2023 - mdpi.com
This study assessed the corrosion inhibitory and adsorption properties of two imidazol
derivatives, namely 5-((2, 4, 5-triphenyl-1H-imidazol-1-yl) methyl) quinolin-8-ol (TIMQ) and 5 …