Constructing, in silico, molecular self-aggregates and micro-hydrated complexes of oxirene and thiirene.

Context: Oxirene, surmised to exist in the interstellar medium, was synthesized in the laboratory only recently. The present study investigates theoretically to what extent the two exotic molecules, oxirene and its thia-analogue thiirene, are capable of forming molecular self-aggregates and undergo micro-hydration under cooperative hydrogen bonding as the tour de force. Cogent molecular descriptors, such as binding energies for cluster formation, molecular electrostatic potential (MESP), effective atomic charges, infrared spectroscopic response, criticality profiles from the quantum theory of atoms in molecules (QTAIM), hydrogen bond energies, and reduced density gradient (RDG) maps identifying non-covalent interactions (NCI), all in unison confirm theoretically the existence and characterize the aggregates.

Gravitational Wave-Signal Recognition Model Based on Fourier Transform and Convolutional Neural Network.

The recent detection of gravitational waves is a remarkable milestone in the history of astrophysics. With the further development of gravitational wave detection technology, traditional filter-matching methods no longer meet the needs of signal recognition. Thus, it is imperative that we develop new methods.

Synthesis and Antiplasmodial Activity of Bisindolylcyclobutenediones.

Malaria is one of the most dangerous infectious diseases. Because the causative parasites have developed resistances against virtually all established antimalarial drugs, novel antiplasmodial agents are required. In order to target plasmodial kinases, novel -unsubstituted bisindolylcyclobutenediones were designed as analogs to the kinase inhibitory bisindolylmaleimides.

Integration of complete ensemble empirical mode decomposition with deep long short-term memory model for particulate matter concentration prediction.

The atmospheric particulate matter (PM) with a diameter of 2.5 μm or less (PM2.5) is one of the key indicators of air pollutants.