The computational simulations for electronic properties of cadmium (Cd) coordinated L-alanine NDI ligand (H₂-l-ala NDI) based complex are the focus of this research. For the first time, the Cd-NDI complex (monomer) has been produced using water as the solvent; this is a new approach to synthesizing the Cd-NDI complex that has not been reported yet. Along with crystallography and Hirsch field analysis, CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets were used, and in-depth characterisation of the Cd-NDI complex by following DFT and TD-DFT hypothetical simulations. Hyperpolarizabilities, frontier molecular orbitals (FMOs), the density of states (DOS), dipole moment (µ), electron density distribution map (EDDM), transition density matrix (TDM), molecular electrostatic potential (MEP), electron-hole analysis (EHA), and electrical conductivity (σ) have all been studied regarding the Cd-NDI complex. The vibrational frequencies and types of interaction are studied using infrared (IR) and non-covalent interaction (NCI) analysis with iso-surface. In comparison to the Cd-NDI complex with 2.61, 2.42 eV E_g (using CAM-B3LYP/LANL2DZ and B3LYP/LANL2MB basis sets, respectively) and 376 nm λ_max, (in case of B3LYP/LANL2MB λ_max is higher), H₂-l-ala NDI have 3.387 eV E_g and 375 nm λ_max, metal-ligand coordination in complex dramatically altered charge transfer properties, such as narrowing band gap (E_g). Based on the electronic properties analysis of Cd-NDI complex, it is predicted that the Cd-NDI complex will have a spectacular (nonlinear optical) NLO response. The Cd-NDI complex is discovered to be advantageous for the creation of future nanoscale devices due to the harmony between the Cd metal and H₂-l-ala NDI, in addition to their influences on NLO characteristics.

Nucleotide constructs B-DNA and non-B DNA. Non-B DNA leads to the genetic instability, genetic diseases and rearrangement of bases. The adenine–adenine base pair mismatch (A-motif) is considered to be the origin of some types of diseases unknown to humanity. One of the stumbling blocks in the study of the mismatched base pairs is short of the structural evidences or details, which arises from the difficulties of crystallizing the nucleotide compounds. Towards this aim, we have designed and constructed three 1D coordination polymers, namely {[Cd(bpe)(HdAMP)₂(H₂O)₂]·(bpe)·(CH₃OH)·4H₂O}_n (1), {[Mn(bpe)(HdAMP)₂(H₂O)₂]·(bpe)·8H₂O}_n (2) and {[Cd(AMP)(bpe)(H₂O)₃]·7H₂O}_n (3). All of them have been characterized structurally via single crystal X-ray diffraction. The complexes 1 and 2 have A-motif structures, while the complex 3 does not have the A-motif structure. The intermolecular recognition and interactions for the construction of A-motif have been described according to the comprehensive analysis of single crystal structures. It is a rare report on A-motif single crystals in the field of nucleotide coordination polymers. Moreover, the chiralities of the three complexes have been investigated by the combination of single crystal structure and solid-state chiral dichroism (CD) spectroscopy. In this study, for the first time, the novel supramolecular chirality of extending axial chirality (EAC) has been confirmed by complex 3 as an excellent example, and complexes 1 and 2 as a counterexample.

Crystallization of CaCO₃ polymorphs is controlled using the chiral purine nucleotides adenosine triphosphate (ATP) and guanosine triphosphate (GTP). The effects of ATP and GTP on the transformation of calcite into vaterite are investigated.

Anion exchange membrane fuel cells (AEMFCs) are the most feasible choice of catalyst due to their high efficiency and scale of commercialization. However, the challenge posed by the sluggish kinetics of AEMFCs can only be countered by an effective electrocatalyst that enhances the reaction kinetics and, thereby, the fuel cell performance. The Pd-Co/C cathode catalyst is a promising choice of electrocatalyst, with the phenomenon of alloying playing a key role at appropriate temperatures and residence time distributions of annealing due to the influence of the lattice parameter, electrochemically active surface area (ECSA), and particle size. After completing the synthesis of 20 wt.% Pd-Co/C, the catalyst was treated under various annealing and loading conditions. This was subsequently followed by a series of physicochemical and electrochemical characterizations that verified the successful synthesis of the catalyst material, paving a path to optimizing the annealing temperature, annealing residence time, and catalyst loading. Further, proceeding with the fuel cell test runs with multiple profiles of the above parameters resulted in the optimization of the annealing temperature, residence time of annealing, and catalyst loading, and it was subsequently concluded that the best performance of the fuel cell was achieved when the Pd-Co/C catalyst was annealed at 500 °C for a duration of 1 h and loaded at 0.25 mg/cm², which resulted in an impeccable power density of 724 mW/cm².

Direct ammonia fuel cells (DAFCs) offer a promising pathway for carbon-free energy conversion but their practical performance is limited by sluggish cathode kinetics. In this work, non-precious FeCoN catalysts offer a cost-effective solution, yet carbon support optimization is crucial for activity and stability. FeCoN/XC-72R, FeCoN/CNT, and FeCoN/CNH cathode catalysts were synthesized by annealing at 550–750 °C. Their structure and morphology were analyzed by X-ray diffraction (XRD) and scanning electron microscopy (SEM). Electrochemical behavior was evaluated by cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) in alkaline medium containing KOH and NH₄OH. FeCoN/XC-72R exhibited the lowest resistance of 27 Ω and superior activity. In single cell tests using a 40 wt% PtIr/C anode catalyst at 2 mg cm⁻², the FeCoN/XC-72R catalyst achieved the highest power density of 71 mW/cm² under optimized conditions of 0.1M NH₄OH + 3M KOH, 100 °C, and O₂ feed. Among the carbon supports, carbon black (XC-72R) proved the most effective support for FeCoN catalysts in low concentration DAFCs, outperforming carbon nanotubes (CNTs) and carbon nanohorns (CNHs). These findings highlight the importance of carbon support selection in the design of efficient cathodes for next generation low concentration direct ammonia fuel cells.