Single crystal X-ray diffraction analysis, spectroscopic measurement, quantum chemical studies, antimicrobial potency and molecular docking of a new [Co(NCS)4]2(C6H17N3)2·4H2O coordination compound based on piperazine-thiocyanate as co-ligand

Heteroatoms chemical tailoring of aluminum nitrite nanotubes as biosensors for 5-hydroxyindole acetic acid (a biomarker for carcinoid tumors): insights from a computational study

“…Chemical adsorption, on the other hand, is characterized by negative adsorption energy ( E ads value > 1), which denotes covalent and strong interaction (based on magnitude) between the adsorbent and adsorbate and is called chemisorption. 42 The calculated adsorption energy shows that 5HIAA can adsorb well on AINNT, and its respective P, S, and SI-doped surfaces were studied. As observed in the interaction of 5HIAA adsorption in the interior of the cage, 5HIAA@P in ALN, had an E ads value of −0.009 eV, while 5HIAA@s had an E value of 0.038 eV; 5HIAA@Si had a value of 0.044 eV, which shows chemisorption between the surfaces and adsorbate.…”