A new method for the calculation of similarities between atoms in molecules is presented. This new method is based on the first-order atomic polar tensors (APT), that is, the derivatives of the dipole moment with respect to the Cartesian coordinates of the atoms to be compared. A new ...
The p6 → p5d and d10 → d9f transitions to bound and continuum states are considered and it is shown that the major features in the photoionization of the neutral rare gases are present in the photoabsorption to bound states in the isoelectronic ions. This is a consequence of the collapse...
The oxidation-reduction reaction occurs when oxidized substances become ions. In other words, the reaction results in atoms losing or gaining electrons. The effect of ionization is that the oxidation number of a substance, the number of electrons discharged or acquired by an atom to participate in...
The lipidomes of cMGS and hMGS were found to be qualitatively similar, which implies similar biosynthetic and biodegradation pathways in canines and humans. However, some quantitative differences between the two were observed. H uman meibomian gland secretions [hMGS, also known as meibum1] are ...
and anions into intrinsic structure, whose corresponding light response covers ultraviolet to near infrared [65,66]. In addition to the light absorption properties, the interfacial adsorption/desorption free energy between catalysts and reactants can also be regulated via the tunable band structure as...
Astrochemists are able to infer the elemental abundances, chemical composition, and temperatures of stars and interstellar clouds by comparing laboratory measurements with astronomical observations. Ions, atoms, and molecules all have distinct spectra, making this possible: that is, the ingestion and ...
In all four of the complexes the Cd metal centers are tetrahedrally coordinated to two iodide ions and two nitrogen atoms from separate Lmolecules to form continuous 1D polymeric strands. The solvent molecules participate in strong hydrogen bonding with the amino nitrogen atoms of the imidazole ...
In all four of the complexes the Cd metal centers are tetrahedrally coordinated to two iodide ions and two nitrogen atoms from separate Lmolecules to form continuous 1D polymeric strands. The solvent molecules participate in strong hydrogen bonding with the amino nitrogen atoms of the imidazole ...
The aim of this study was (1) to analyze the biochemical composition, molecular diversity, and bioactivities of both invasive species; (2) to evaluate the similarities and differences in compounds possibly related to the invasion success; and (3) to determine promising targeted molecules for miscel...
Several studies have employed this framework to classify protein structures using only the three-dimensional coordinates of the atoms from crystallographically re- solved proteins. For instance, Xia and collaborators performed TDA-based methods on three-dimensional biomolecular structures to study their ...