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Increased Dynamic Effects in a Catalytically Compromised Variant of Escherichia coli Dihydrofolate Reductase
(American Chemical Society, 2013)
Isotopic substitution (15N, 13C, 2H) of a catalytically compromised variant of Escherichia coli dihydrofolate reductase, EcDHFR-N23PP/S148A, has been used to investigate the effect of these mutations on catalysis. The ...
Transition-State Vibrational Analysis and Isotope Effects for COMT-Catalyzed Methyl Transfer
(American Chemical Society, 2020-08-19)
Isotopic partition-function ratios (IPFRs) computed for transition structures (TSs) of the methyl-transfer reaction catalyzed by catechol O-methyltransferase and modeled by hybrid QM/MM methods are analyzed. The ability ...
Gas chromatography-mass spectrometry based untargeted volatolomics for smoked seafood classification
(Elsevier, 2020-11)
With the increase of the demand of low flavouring smoked seafood products, there is a need of methodologies
able to distinguish between different seafood treatments, as not all of them are allowed in all markers.
Following ...
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 ...
Structural and electronic analysis of the atomic scale nucleation of Ag on α-Ag2WO4 induced by electron irradiation
(Nature Publishing Group, 2014-06)
In this work, we utilise a combination of theory, computation and experiments to understand the early events related to the nucleation of Ag filaments on α-Ag2WO4 crystals, which is driven by an accelerated electron beam ...
One planet: one health. A call to support the initiative on a global science–policy body on chemicals and waste
(SpringerOpen, 2022-03-08)
The chemical pollution crisis severely threatens human and environmental health globally. To tackle this challenge the
establishment of an overarching international science–policy body has recently been suggested. We ...
CdSe/CdS/CdTe Core/Barrier/Crown Nanoplatelets: Synthesis, Optoelectronic Properties, and Multiphoton Fluorescence Upconversion
(American Chemical Society, 2020-04-10)
Colloidal two-dimensional (2D) nanoplatelet heterostructures are particularly interesting as they combine strong confinement of excitons in 2D materials with a wide range of possible semiconductor junctions due to a ...
A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions
(John Wiley & Sons, 2014)
A systematic first-principles investigation, by using the density functional formalism with the nonlocal B3LYP approximation including a long-range dispersion correction, has been performed to calculate the structural and ...
Ag Nanoparticles/AgX (X=Cl, Br and I) Composites with Enhanced Photocatalytic Activity and Low Toxicological Effects
(Wiley, 2020-04-23)
Periodic structures induced by electron irradiation are a unique phenomenon when electron beams irradiate on the surface of some materials. These periodic structures have potential for technological applications. However, ...
Laser/Electron Irradiation on Indium Phosphide (InP) Semiconductor: Promising Pathways to In Situ Formation of Indium Nanoparticles
(Wiley, 2018)
In the current study, whether femtosecond laser and electron beam irradiation of indium phosphide (InP) are “green,” fast, and effective methods to produce metallic In nanoparticles is probed. High-resolution transmission ...