Buscar
Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation
(Elsevier, 2020-04-15)
The surface morphology of the materials is known to have significant influence on the overall photocatalytic performance. Therefore, identifying the corresponding electronic structures associated with the surface redox ...
Exciton storage in type-ll quantum dots using the optical Aharonov-Bohm effect
(AIP Publishing, 2014-05-12)
We investigate the bright-to-dark exciton conversion efficiency in type-II quantum dots subject to a
perpendicular magnetic field. To this end, we take the exciton storage protocol recently proposed
by Simonin and ...
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 ...
Benchmarking of DFTmethods using experimental free energies and volumes of activation for the cycloaddition of alkynes to cuboidalMo(3)S(4)clusters
(WileyWiley Periodicals, 2020-06-25)
Here, the kinetics of the concerted [3 + 2] cycloaddition reaction between the [Mo3(μ3‐S)(μ‐S)3Cl3(dmen)3]+ (dmen = N,N′‐dimethyl‐ethylenediamine) ([1]+) cluster and various alkynes to form dithiolene derivatives is ...
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 ...
Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates
(Nature Publishing Group, 2013)
Conformational changes drive the protein through the catalytic cycle allowing, for example, substrate binding or product release. However, the impact of protein motions in the chemical step is a very controversial issue. ...
Double-crowned 2D semiconductor nanoplatelets with bicolor power-tunable emission
(Springer Nature, 2022)
Nanocrystals (NCs) are now established building blocks for optoelectronics and their use as down converters for large gamut displays has been their first mass market. NC integration relies on a combination of green and red ...
Development and validation of a liquid chromatography isotope dilution mass spectrometry method for the reliable quantificationof alkylphenols in environmental water samples by isotopepattern deconvolution
(Copyright © 2015 Elsevier, 2014-02-07)
We present here a new measurement method for the rapid extraction and accurate quantification of technical nonylphenol (NP) and 4-t-octylphenol (OP) in complex matrix water samples by UHPLC-ESI-MS/MS. The extraction of ...
Zinc-substituted Ag2CrO4: A material with enhanced photocatalytic and biological activity
(Elsevier, 2020-05-01)
In the past years, new environmentally-friendly photocatalysts have been reported, but the realization of efficient visible-light driven photocatalyst with highly active bactericidal and fungicidal activity is still ...
QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step
(American Chemical Society, 2009)
Thymidylate synthase (TS) is an enzyme that catalyzes a complex cascade of reactions. A theoretical study of the reduction of an exocyclic methylene intermediate by hydride transfer from the 6S position of 5,6,7,8-tetrahydrofolate ...