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Theoretical Study of the Phosphoryl Transfer Reaction from ATP to Dha Catalyzed by DhaK from Escherichia coli
(American Chemical Society, 2017-09)
Protein kinases, representing one of the largest protein families involved in almost all aspects of cell life, have become one of the most important targets for the development of new drugs to be used in, for instance, ...
Comparison between Trion and Exciton Electronic Properties in CdSe and PbS Nanoplatelets
(American Chemical Society, 2021-07-07)
The optoelectronic properties of metal chalcogenide
colloidal nanoplatelets are often interpreted in terms of excitonic
states. However, recent spectroscopic experiments evidence the
presence of trion states, enabled ...
Excitons in core-only, core-shell and core-crown CdSe nanoplatelets: Interplay between in-plane electron-hole correlation, spatial confinement, and dielectric confinement
(American Physical Society, 2017)
Using semianalytical models we calculate the energy, effective Bohr radius, and radiative lifetime of neutral
excitons confined in CdSe colloidal nanoplatelets (NPLs). The excitonic properties are largely governed by ...
Reaction Mechanism of Organocatalytic Michael Addition of Nitromethane to Cinnamaldehyde: A Case Study on Catalyst Regeneration and Solvent Effects
(American Chemical Society, 2017-12)
The Michael addition of nitromethane to cinnamaldehyde has been computationally studied in the absence of a catalyst and the presence of a biotinylated secondary amine by a combined computational and experimental approach. ...
Synthesis, molecular structures and EPR spectra of the paramagnetic cuboidal clusters with Mo3S4Ga cores
(Royal Society of Chemistry, 2017)
Electron precise [Mo3(l3-S)(l-S)3(diphos)3Br3]Br (diphos = dppe,
dmpe) incomplete cuboidal clusters with six cluster skeletal electrons
(CSE) were converted into paramagnetic cuboidal [Mo3(GaBr)(l3-S)4-
(diphos)3Br3] ...
Synthesis of Air-Stable CdSe/ZnS Core–Shell Nanoplatelets with Tunable Emission Wavelength
(American Chemical Society, 2017)
In the past few years, several protocols have been reported on the synthesis of CdSe nanoplatelets with narrow photoluminescence (PL) spectrum, high PL quantum efficiency, and short exciton lifetime. The corresponding ...
The interplay between morphology and photocatalytic activity in ZnO and N-doped ZnO crystals
(Elsevier, 2017)
Photocatalytic materials can perform oxidative and reductive reactions over their surfaces when excited with light. Intrinsic characteristics of the material such as superficial area, morphological structure, and crystalline ...
Chemical Ligation and Isotope Labeling to Locate Dynamic Effects during Catalysis by Dihydrofolate Reductase
(Wiley, 2015-07-27)
Experimental and computational approaches have long been employed to define the role of protein motions in en- zyme catalysis, but a refined experimental method for locating the origin of dynamic effects has not previously ...
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), ...
Prediction of inelastic light scattering spectra from electronic collective excitations in GaAs/AlGaAs core-multishell nanowires
(American Physical Society, 2015)
We predict inelastic light scattering spectra from electron collective excitations in a coaxial quantum well
embedded in a core-multishell GaAs/AlGaAs nanowire. The complex composition, the hexagonal cross section,
and ...