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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 ...
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. ...
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 ...
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 ...
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 ...
Anomalous oriented attachment growth behavior on SnO2 nanocrystals
(Royal Society of Chemistry, 2011)
This work reports a detailed characterization of an anomalous oriented attachment behaviour for SnO2 nanocrystals. Our results evidenced an anisotropic growth for two identical 〈110〉 directions, which are equivalent according ...
Spin–orbit-induced hole spin relaxation in InAs and GaAs quantum dots
(Institute of Physics, 2013)
We study the effect of valence band spin–orbit interactions (SOI) on the acoustic phonon-assisted spin relaxation of holes confined in quantum dots (QDs). Heavy hole–light hole (hh–lh) mixing and all the spin–orbit terms ...
The role of counter-ions in crystal morphology, surface structure and photocatalytic activity of ZnO crystals grown onto a substrate
(Elsevier, 2020-11-01)
In this contribution, we present an experimental and theoretical investigation of the role of counter-ions in the crystal morphology, surface structure, and photocatalytic activity of hierarchical ZnO nanostructures. The ...
A Molecular Modeling Approach to Identify Novel Inhibitors of the Major Facilitator Superfamily of Efflux Pump Transporters
(MDPI, 2019)
Multidrug efflux systems play a prominent role in medicine, as they are important contributors to bacterial antibiotic resistance. NorA is an efflux pump transporter from the major facilitator superfamily that expels ...
Role of thermally occupied hole states in room-temperature broadband gain in CdSe/CdS giant-shell nanocrystals
(Wiley, 2022)
Growing CdSe/CdS nanocrystals from a large CdSe core, and employing a giant CdS shell, a continuous, broadband gain spectrum, covering the spectral range between the CdSe and the CdS band edge, is induced. As revealed by ...