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Unconventional Magnetization Generated from Electron Beam and Femtosecond Irradiation on α-Ag2WO4: A Quantum Chemical Investigation
American Chemical Society (2020-04-21)Novel magnetic metals and metal oxides that use both the spin and charge of an electron offer exciting technological applications. Their discovery could boost research on functional nanoscale materials. Here, for the first ... -
Uncovering the metastable γ-Ag2WO4 phase: a joint experimental and theoretical study
Royal Society of Chemistry (2017)The synthesis of metastable solid phases is a pivotal starting point for innovative materials research. Here, we report the synthesis by means of a precipitation method of the metastable cubic γ-Ag2WO4 phase under ambient ... -
Understanding associations between antimicrobial agents usage and antimicrobial resistance genes prevalence at the community level using wastewater-based epidemiology: A Spanish pilot study
Elsevier (2024)Understanding the development and spread of antimicrobial resistance (AMR) is important for combating this global threat for public health. Wastewater-based epidemiology (WBE) is a complementary approach to current ... -
Understanding reaction mechanisms in organic chemistry from catastrophe theory applied to the electron localization function topology
American Chemical Society (2008)Thomʼs catastrophe theory applied to the evolution of the topology of the electron localization function (ELF) gradient field constitutes a way to rationalize the reorganization of electron pairing and a powerful tool for ... -
Understanding the Directed Evolution of De Novo Retro-Aldolases from QM/MM Studies
American Chemical Society (2020-05-15)In an era in which climatic change puts the planet at risk, the study and development of alternative green chemistry which can help and improve our life can play an essential role. In this context, the use of artificial ... -
Understanding the different activities of highly promiscuous MbtI by computational methods
Royal Society of Chemistry (2012)Salicylate synthase from Mycobacterium tuberculosis, MbtI, is a highly promiscuous Mg2+ dependent enzyme with up to four distinct activities detected in vitro: isochorismate synthase (IS), isochorismate pyruvate lyase ... -
Understanding the formation and growth of Ag nanoparticles on silver chromate induced by electron irradiation in electron microscope: A combined experimental and theoretical study
Elsevier (2016)Ag2CrO4 microcrystals were synthesized using the co-precipitation method. These microcrystals were characterized through X-ray diffraction (XRD) with Rietveld analysis, field-emission scanning electron microscopy (FE-SEM), ... -
Understanding the White-Emitting CaMoO4 Co-Doped Eu3+, Tb3+, and Tm3+ Phosphor through Experiment and Computation
American Chemical Society (2019-07-09)In this article, the synthesis by means of the spray pyrolysis method, of the CaMoO4 and rare-earth cation (RE3+)-doped CaMoO4:xRE3+ (RE3+ = Eu3+, Tb3+, and Tm3+; and x = 1, 2, and 4% mol) compounds, is presented. The ... -
Unintentional High-Density p-Type Modulation Doping of a GaAs/AlAs Core–Multishell Nanowire
American Chemical Society (2014)Achieving significant doping in GaAs/AlAs core/shell nanowires (NWs) is of considerable technological importance but remains a challenge due to the amphoteric behavior of the dopant atoms. Here we show that placing a narrow ... -
Unprecedented Mo3S4 cluster-catalyzed radical C-C cross-coupling reactions of aryl alkynes and acrylates
Royal Society of Chemistry (2024-01-30)A new method for the generation of benzyl radicals from terminal aromatic alkynes has been developed, which allows the direct cross coupling with acrylate derivatives. Our additive-free protocol employs air-stable diamino ... -
Unprecedented Solvent-Assisted Reactivity of Hydrido W3CuS4 Cubane Clusters: The Non-Innocent Behaviour of the Cluster-Core Unit
Wiley (2009)Opening the cluster core: Substitution of the chloride ligand in the novel cationic cluster [W3CuS4H3Cl(dmpe)3]+ (see figure; dmpe=1,2-bis(dimethylphosphino)ethane) by acetonitrile is promoted by water addition. Kinetic ... -
Unraveling a Biomass-Derived Multiphase Catalyst for the Dehydrogenative Coupling of Silanes with Alcohols under Aerobic Conditions
American Chemical Society (2021)Herein, a novel silver and chromium nanostructured N-doped carbonaceous material has been synthesized by a biomass-annealing approach using readily available chitosan as a raw material. The resulting catalyst AgCr@CN-800 ... -
Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis
Elsevier (2014-10)A chemical reaction can be understood in terms of geometrical changes of the molecular structures and reordering of the electronic densities involved in the process; therefore, identifying structural and electronic density ... -
Unraveling the Intrinsic Biocidal Activity of the SiO2–Ag Composite against SARS-CoV-2: A Joint Experimental and Theoretical Study
American Chemical Society (2023-01-25)The COVID-19 pandemic has emerged as an unprecedented global healthcare emergency, demanding the urgent development of effective materials to inactivate the SARS-CoV-2 virus. This research was planned to disclose the ... -
Unraveling the Mechanisms of the Selective Oxidation of Methanol to Formaldehyde in Vanadia Supported on Titania Catalyst
American Chemical Society (2010)A computational study based on B3LYP calculations was carried out to investigate the kinetic and mechanistic aspects of the selective oxidation of methanol to formaldehyde using titania-supported vanadate as a catalyst ... -
Unraveling the Reaction Mechanism of Enzymatic C5-Cytosine Methylation of DNA. A Combined Molecular Dynamics and QM/MM Study of Wild Type and Gln119 Variant
American Chemical Society (2016)M.HhaI is a DNA methyltransferase from Haemophilus hemolyticus that catalyzes the transfer of a methyl group from S-adenosyl-l-methionine (SAM) to the C5 position of a cytosine. This enzyme is a paradigmatic model for C5 ... -
Unraveling the relationship between exposed surfaces and the photocatalytic activity of Ag3PO4: an in-depth theoretical investigation
Royal Society of Chemistry (2020)Over the years, the possibility of using solar radiation in photocatalysis or photodegradation processes hasattracted remarkable interest from scientists around the world. In such processes, due to its electronicproperties, ... -
Unraveling the role of protein dynamics in dihydrofolate reductase catalysis
National Academy of Sciences (2013)Protein dynamics have controversially been proposed to be at the heart of enzyme catalysis, but identification and analysis of dynamical effects in enzyme-catalyzed reactions have proved very challenging. Here, we tackle ... -
Unsymmetrically Substituted Mo3S44+ Clusters Bearing Diphosphane Ligands
WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim (2013-03)A unique series of unsymmetrically substituted [Mo3S4(dmpe)3Cl3–x(dca)x]PF6 (x = 0–3) clusters that feature mixed Cl/dca terminal ligands, prepared by thermal reaction of [Mo3S4(dmpe)3Cl3]PF6 ([1]PF6) [dmpe = 1,2-bis(dim ... -
Unvealing the role of β-Ag2MoO4 microcrystals to the improvement of antibacterial activity
Elsevier (2020)Crystal morphology with different surfaces is important for improving the antibacterial activity of materials. In this experimental and theoretical study, the antibacterial activity of β-Ag2MoO4 microcrystals against the ...