DFT and TD-DFT study of adsorption behavior of Zejula drug on surface of the B12N12 nanocluster

The adsorption of the Zejula drug on the surface of B12N12 nanocluster has studied using DFT and TD-DFT. The quantum calculations have performed at the M062X/6–311 + + G(d,p) level of theory in the solvent water. The adsorption of the Zejula from N13 atom on the B12N12 leads to the higher electrical conductivity due to the low Eg rather. The change of DM also displays a charge transfer between Zejula and nanocluster. The UV absorption and IR spectra were calculated. The adsorption of Zejula drug over B12N12 nanocluster in the complexes Zejula/B12N12 can be considered as a bathochromic shift. According to QTAIM analysis, -G(r)/V(r) values for B-O and B-N bonds confirming the electrostatic and partial covalent character. The values of LOL and ELF confirm that the interactions are dominated by electrostatic interaction contributions. The calculated data reveal the B12N12 nanocluster can be appropriate as a biomedical system for the delivery of Zejula drug.

First-principles surface characterization and water adsorption of Fe3P schreibersite

The meteoritic mineral schreibersite, e.g., Fe3P, is a proposed abiotic source of phosphorus for phosphate ion (PO4-) production, needed for nucleobases, phospholipids, and other life building materials. Schreibersite could have acted as both a source of elemental phosphorus and as a catalyst, and the hostile conditions on early Earth could have accelerated its degradation in different environments. Here, we present results from quantum calculations of bulk schreibersite and of its low Miller index surfaces. We also investigate water surface adsorption and identify possible dissociation pathways on the most stable facet. Our calculations provide useful chemical insights into schreibersite interactions in aqueous environments, paving the way for further detailed investigation on more reactive surfaces. Our results help provide a ``bottom-up'' understanding for phosphorylated organic synthesis on the primitive planet and its role in producing life building molecules.

Corrosion mitigation in desalination plants by ammonium-based ionic liquid

CuNi (90:10) alloy is widely used in desalination plants. CuNi alloy corrosion in sulfide-containing seawater is the fundamental problem in the desalination industry. Here we have confronted this difficulty by using ammonium-based ionic liquid (Diethyl (2-methoxyethyl)-methyl ammonium Bis(fluorosulfonyl)imide) [DEMEMA][FSI]. The results revealed that the [DEMEMA][FSI] can suppress Cu–Ni alloy corrosion in a solution of (3.5% NaCl + 10 ppm sulphide) with an efficiency of 98.4% at 120 ppm. This has been estimated by electrochemistry and gravimetry. Furthermore, [DEMEMA][FSI] inhibits the growth of sulfate-reducing bacteria SRB in saline water. Surface morphology testing confirmed [DEMEMA][FSI] adsorption on Cu–Ni surface alloys. In addition, quantum calculations have been used to theoretically predict inhibition efficiency [DEMEMA][FSI].

DFT Study on the Interaction of Lenalidomide Anticancer Drug on the Surface of B12N12 Nanocluster

: The adsorption of the Lenalidomide (LNA) drug on the surface of the B12N12 nanocluster has been studied using DFT and TD-DFT calculations. The quantum calculations have been performed at the B3LYP/6-311+G** level of theory in the solvent water. The change of DM also displays a charge transfer between LNA and nanocluster. The adsorption of the LNA drug from the O1 atom on the B12N12 nanocluster leads to higher electrical conductivity due to the low Eg rather than the other active sites. According to QTAIM analysis, -G(r)/V(r) values for B-O and B-N bonds are between 0.5 and 1, confirming the partially covalent character. The values of LOL and ELF are low in the region between the nitrogen and oxygen atoms of LAN and B12N12, which show that the interactions have mainly non-covalent character. The calculated data revealed that the B12N12 nanocluster can be an appropriate biomedical carrier for the delivery of LNA drugs.

Cryptanalysis of the system based on word problems using logarithmic signatures

Rapid development and advances of quantum computers are contributing to the development of public key cryptosystems based on mathematically complex or difficult problems, as the threat of using quantum algorithms to hack modern traditional cryptosystems is becoming much more real every day. It should be noted that the classical mathematically complex problems of factorization of integers and discrete logarithms are no longer considered complex for quantum calculations. Dozens of cryptosystems were considered and proposed on various complex problems of group theory in the 2000s. One of such complex problems is the problem of the word. One of the first implementations of the cryptosystem based on the word problem was proposed by Magliveras using logarithmic signatures for finite permutation groups and further proposed by Lempken et al. for asymmetric cryptography with random covers. The innovation of this idea is to extend the difficult problem of the word to a large number of groups. The article summarizes the known results of cryptanalysis of the basic structures of the cryptosystem and defines recommendations for ways to improve the cryptographic properties of structures and the use of non-commutative groups as basic structures.

Quantum Calculations of VX Ammonolysis and Hydrolysis Pathways via Hydrated Lithium Nitride

Recently, lithium nitride (Li3N) has been proposed as a chemical warfare agent (CWA) neutralization reagent for its ability to produce nucleophilic ammonia molecules and hydroxide ions in aqueous solution. Quantum chemical calculations can provide insight into the Li3N neutralization process that has been studied experimentally. Here, we calculate reaction-free energies associated with the Li3N-based neutralization of the CWA VX using quantum chemical density functional theory and ab initio methods. We find that alkaline hydrolysis is more favorable to either ammonolysis or neutral hydrolysis for initial P-S and P-O bond cleavages. Reaction-free energies of subsequent reactions are calculated to determine the full reaction pathway. Notably, products predicted from favorable reactions have been identified in previous experiments.