Theoretical study of (TM)FeO3 (TM = 3d transition metals) molecular clusters
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Nanoparticle Research"
DOI: 10.1007/s11051-020-04854-2
Abstract: Time-dependent density functional theory–based calculations were carried out to comprehensively investigate the structural, electronic, and optoelectronic properties of series of molecular clusters (TM)FeO3 (with TM = 3d elements). The structures were studied at different levels… read more here.
Keywords: study feo3; theoretical study; transition metals; study ... See more keywords
Double stabilization of silver molecular clusters in thin films
Sign Up to like & getrecommendations! Published in 2020 at "Research on Chemical Intermediates"
DOI: 10.1007/s11164-020-04189-6
Abstract: The evolution of spectral and luminescent properties of Ag-containing composite coatings prepared by liquid technique has been studied. Double stabilization allows forming thin oxide films containing luminescent small Agn (n read more here.
Keywords: molecular clusters; stabilization silver; silver; silver molecular ... See more keywords
Massive Assessment of the Binding Energies of Atmospheric Molecular Clusters.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00825
Abstract: Quantum chemical studies of the formation and growth of atmospheric molecular clusters are important for understanding aerosol particle formation. However, the search for the lowest free-energy cluster configuration is extremely time consuming. This makes high-level… read more here.
Keywords: atmospheric molecular; molecular clusters; massive assessment; binding energies ... See more keywords
Unconventional Current Scaling and Edge Effects for Charge Transport through Molecular Clusters
Sign Up to like & getrecommendations! Published in 2017 at "Nano Letters"
DOI: 10.1021/acs.nanolett.7b03066
Abstract: Metal–molecule–metal junctions are the key components of molecular electronics circuits. Gaining a microscopic understanding of their conducting properties is central to advancing the field. In the present contribution, we highlight the fundamental differences between single-molecule… read more here.
Keywords: charge transport; edge effects; transport molecular; unconventional current ... See more keywords
Surface Ordering in Molecular Clusters by Interactions of Well-Defined Parity Multipoles
Sign Up to like & getrecommendations! Published in 2019 at "ACS Omega"
DOI: 10.1021/acsomega.9b02349
Abstract: The spontaneous alignment of dipoles in patterns tangential or transversal to the interface of molecular clusters is studied by molecular dynamics simulations throughout the entire aggregation process. Tangential ordering (TANGO) is found to rely on… read more here.
Keywords: parity; surface ordering; clusters interactions; interactions well ... See more keywords
Unveiling the new function of uranyl molecular clusters as fluorometric sensors for UV and X-ray dosimetry.
Sign Up to like & getrecommendations! Published in 2022 at "Dalton transactions"
DOI: 10.1039/d1dt04225d
Abstract: Simple synthetic modulation based on uranyl acetate and phenanthroline has resulted in two uranyl clusters (1 and 2) with different topologies and nuclearities. Notably, the dimeric complex exhibits distinct luminescence quenching upon UV and X-ray… read more here.
Keywords: clusters fluorometric; molecular clusters; function uranyl; new function ... See more keywords
Alkali-regulated Fe6 and Fe18 molecular clusters and their structural transformation
Sign Up to like & getrecommendations! Published in 2021 at "Inorganic Chemistry Frontiers"
DOI: 10.1039/d1qi00750e
Abstract: A cyclic Fe6 like a “six-vane windmill” and a bricky Fe18 clusters as a “Chinese knot” were obtained. Moreover, the alkali-induced conversion from Fe6 to Fe18 has been achieved, realizing the nuclearity enlargement and structural… read more here.
Keywords: fe6 fe18; regulated fe6; fe18 molecular; alkali regulated ... See more keywords
Abnormal characteristics of binary molecular clusters in DMSO–ethanol mixtures under external electric fields
Sign Up to like & getrecommendations! Published in 2018 at "Molecular Physics"
DOI: 10.1080/00268976.2017.1416196
Abstract: ABSTRACT For the nonlinearly phenomena on the dielectric properties of dimethyl sulfoxide (DMSO)–ethanol mixtures under a low intensity microwave field, we propose a conjecture that there exist some abnormal molecular clusters. To interpret the mechanism… read more here.
Keywords: external electric; electric fields; dmso ethanol; binary molecular ... See more keywords
A global optimization perspective on molecular clusters
Sign Up to like & getrecommendations! Published in 2017 at "Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences"
DOI: 10.1098/rsta.2016.0198
Abstract: Although there is a long history behind the idea of chemical structure, this is a key concept that continues to challenge chemists. Chemical structure is fundamental to understanding most of the properties of matter and… read more here.
Keywords: global optimization; perspective molecular; optimization; optimization perspective ... See more keywords
Identification of Ferroptosis-Related Molecular Clusters and Immune Characterization in Autism Spectrum Disorder
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Genetics"
DOI: 10.3389/fgene.2022.911119
Abstract: Introduction: Autism spectrum disorder (ASD) is a neurodevelopmental disorder with clinical presentation and prognostic heterogeneity. Ferroptosis is a regulated non-apoptotic cell death program implicated in the occurrence and progression of various diseases. Therefore, we aimed… read more here.
Keywords: molecular clusters; autism spectrum; ferroptosis related; spectrum disorder ... See more keywords
Identification of copper death-associated molecular clusters and immunological profiles in rheumatoid arthritis
Sign Up to like & getrecommendations! Published in 2023 at "Frontiers in Immunology"
DOI: 10.3389/fimmu.2023.1103509
Abstract: Objective An analysis of the relationship between rheumatoid arthritis (RA) and copper death-related genes (CRG) was explored based on the GEO dataset. Methods Based on the differential gene expression profiles in the GSE93272 dataset, their… read more here.
Keywords: molecular clusters; copper death; copper; rheumatoid arthritis ... See more keywords