1025 papers
This paper introduces SiTGen, a retrieval-augmented framework that leverages a large-scale in silico spectral library to enhance de novo molecular generation from tandem mass spectrometry data, achieving superior structural annotation accuracy and generalization compared to existing baselines.
This study demonstrates that low-temperature chemical bath deposition of nanosphere-structured CuIn(S,Se)₂ thin films with tunable Cu/In ratios yields optimized photoanodes featuring enhanced photoelectrochemical performance, including a peak short-circuit current density of 60 mA cm⁻², for efficient solar energy conversion.
This study presents a curated dataset of over 220 β-lactam derivatives with standardized molecular structures, physicochemical descriptors, and multiclass antimicrobial activity labels to facilitate the development and benchmarking of machine learning and deep learning models for predicting antimicrobial efficacy.
This study demonstrates that treating dentin with 0.5% functionalized graphene quantum dots enhances collagen preservation, increases crystallinity and stiffness, and stabilizes the adhesive-dentin interface by modulating biomineralization kinetics and the molecular microenvironment.
This study demonstrates that synthesizing Gd³⁺-substituted Ni₀.₇Zn₀.₃Fe₂O₄ ferrites via a sol-gel method yields spherical nanoparticles with a stable cubic spinel phase, an increased optical band gap, and enhanced soft magnetic characteristics with improved spin coherence.
This study demonstrates that contrary to expectations, a 1 M KOH electrolyte outperforms a mixed KCl/KOH electrolyte in Lawsone-based aqueous redox flow batteries by providing superior electrochemical kinetics and cycling stability, highlighting that the nature of the supporting electrolyte anion is a critical factor governing performance beyond just alkalinity.
This study investigates the high-pressure behavior of REE-free calcioburbankite up to ~20 GPa using in situ single-crystal X-ray diffraction, revealing its stability, pronounced compressional anisotropy, and structural deformation mechanisms to provide essential elastic constraints for modeling burbankite-group minerals under mantle conditions.
This study demonstrates that multielement coordination in a Co-Fe-Mn-Ni-Cu high-entropy oxide creates a specific Mn-Co dual-site environment that optimizes Co valence states to selectively activate peroxymonosulfate via a singlet oxygen-dominated pathway, achieving significantly enhanced and stable degradation of sulfamethoxazole compared to conventional cobalt oxides.
This study utilizes Python-based computational techniques to perform a Quantitative Structure-Property Relationship (QSPR) analysis of alanine, demonstrating that energy-based topological indices derived from its molecular graph effectively predict its physicochemical properties through strong linear correlations.
The study demonstrates that incorporating 1 wt.% lanthanum into Co₃O₄ via incipient wetness impregnation enhances the catalyst's low-temperature preferential oxidation of CO in hydrogen-rich streams by creating La-O-Co linkages and oxygen vacancies, although its performance is moderately reduced by moisture and CO₂.