Theoretical screening of N-[5'-methyl-3'-isoxasolyl]-N-[(E)-1-(-2-thiophene)] methylidene]amine and its isoxazole based derivatives as donor materials for bulk heterojunction organic solar cells: DFT and TD-DFT investigation.

Context: In the present work, the influence of aromatic ring substitution on a series of small-donor organic molecules (A, B, C, D, and E) with isoxazole cores was investigated for photovoltaic applications in organic solar cells. Frontier molecular orbital analysis, chemical reactivity descriptors, dipole moment, and population analysis showed that all the organic materials have intramolecular charge transfer abilities capable of donating electrons to the acceptor material (PCBM). The required photovoltaic parameters such as V, FF, J, LHE, and other associated optoelectronic parameters are reported.

DFT investigation of temozolomide drug delivery by pure and boron doped C fullerene-like nanocages.

In this paper, the DFT/M05-2X-D3/6-31+G(d,p) theoretical chemistry method is used to probe the adsorption ability of pure and boron doped C toward the temozolomide (TMZ) anticancer drug. The study is conducted in both gas and aqueous phases. The positive values of the Gibbs free energy of formation (12.

Hydrothermal carbonization of vegetable-tanned leather shavings (HTC-VTS) for environmental remediation: optimization of process conditions.

Herein, the response surface methodology (RSM) has been used to study simultaneously the effects of carbonization temperature, residence time and moisture content on the activated hydrochar preparation-based vegetable-tanned leather shavings (VTS) using hydrothermal carbonization method (HTC). Owing to the desirability chosen, three responses were analysed, namely: the hydrochar yield, iodine and methylene blue numbers. The analysis of experimental results revealed that the hydrochar yield was decreased with increase in carbonization temperature which led to micropores formation inside the hydrochar network.

In silico investigation of falcipain-2 inhibition by hybrid benzimidazole-thiosemicarbazone antiplasmodial agents: A molecular docking, molecular dynamics simulation, and kinetics study.

The emergence of artemisinin-resistant variants of Plasmodium falciparum necessitates the urgent search for novel antimalarial drugs. In this regard, an in silico study to screen antimalarial drug candidates from a series of benzimidazole-thiosemicarbazone hybrid molecules with interesting antiplasmodial properties and explore their falcipain-2 (FP2) inhibitory potentials has been undertaken herein. FP2 is a key cysteine protease that degrades hemoglobin in Plasmodium falciparum and is an important biomolecular target in the development of antimalarial drugs.

Investigating the X-aminopyridine (X = 2 and 3) molecules sensing by AlN and BN fullerene-like nanocages: DFT, QTAIM, RDG and TD-DFT insights.

DeThe adsorption of 2-aminopyridine (2-AP) and 3-aminopyridine (3-AP) on the external surface of BN and AlN fullerene-like nanocages (FLNs) is probed herein via DFT/M06-2X/6-311G(d,p) level of theory. It came out from the study that all FLN@X-AP states investigated are spontaneously formed. Moreover, topological analysis demonstrated that the boron nitride FLN can strongly adsorbed the APs through B-N covalent interactions.

DFT investigation on the application of pure and doped XN (X = B and Al) fullerene-like nano-cages toward the adsorption of temozolomide.

The sensitivity of pure and doped XN (X = B and Al) fullerene-like nano-cages (FLNs) toward the anti-cancer drug temozolomide (TMZ) is probed herein at DFT/M06-2X-D3/6-311G(d,p) theoretical level in both gas phase and water. A noticeable affinity of the FLNs toward TMZ was observed along with the negative gas-phase adsorption energies -1.37 and -2.

B3LYP, M06 and B3PW91 DFT assignment of nd metal-bis-(N-heterocyclic carbene) complexes.

This paper is focused on the examination of the bonding properties of a series of [M(NHC)X] (M = nd transition metal; X = Cl, Br and I) complexes in normal, abnormal and mixed CC coordination modes. Structures have been optimised in gas phase using B3LYP, M06 and P3BW91 functionals. Two basis sets have been used: the LanL2DZ and a mixed basis set (LanL2DZ for nd transition metals as well as halogen atoms and 6-311+G(d,p) for other atoms).

Structural and Antioxidant Properties of Compounds Obtained from Fe Chelation by Juglone and Two of Its Derivatives: DFT, QTAIM, and NBO Studies.

The chelating ability of juglone and two of its derivatives towards Feion and the antioxidant activity (AOA) of the resulting chelates and complexes (in the presence of HO and CHOH as ligands) in gas phase is reported via bond dissociation enthalpy, ionization potential, proton dissociation enthalpy, proton affinity, and electron transfer enthalpy. The DFT/B3LYP level of theory associated with the 6-31+G(d,p) and 6-31G(d) Pople-style basis sets on the atoms of the ligands and the central Fe(II), respectively, was used. Negative chelation free energies obtained revealed that juglone derivatives possessing the O-H substituent (L) have the greatest ability to chelate Fe ion.