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Thirteen palladium-ligand assemblies with different structures and topologies were investigated for the ability to bind lithium ions. In one case, the addition of LiBF4 resulted in a profound structural rearrangement, converting a dincluclear [Pd2L4]2 comp ...
The 8-Pmmn borophene, a boron analog of graphene, hosts tilted and anisotropic massless Dirac fermion quasiparticles owing to the presence of a distorted graphenelike sublattice. First-principles calculations show that stacked 8-Pmmn borophene is transform ...
Here, we present new cryogenic infrared spectra of the (Imidazole) H-n(+) (n=1,2,3) ions. The data was obtained using helium tagging infrared predissociation spectroscopy. The new results were compared with the data obtained by Gerardi et al. (Chem. Phys. ...
We present a hydrodynamic theory for systems of dipolar active Brownian particles which, in the regime of weak dipolar coupling, predicts the onset of motility-induced phase separation (MIPS), consistent with Brownian dynamics (BD) simulations. The hydrody ...
Supramolecular self-assembly in water based on non-covalent bonding is attracting major attention due to the potential of hydrogels and aqueous polymers in biomedical applications. Although supramolecular polymerization in organic solvents is well establis ...
The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...
We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...
Gene therapy offers the possibility to treat or even cure diseases originating from genetic defects by introducing a therapeutic gene in target cells or correcting the initial defective gene. Amongst different options, non-viral vectors rely on the deliver ...
The computational method was used to explain the activity of zein-based colloidal nanoparticles at inter-face between water and oil phases. The alpha-zein/tannic acid colloidal nanoparticles (ZTPs) were made using three steps including dissolving alpha-zei ...
Additive engineering is an effective strategy for defect passivation and performance improvement of perovskite solar cells (PSCs). However, few additives have achieved outstanding stability with high efficiency by simultaneously passivating deep and shallo ...