Folic acid (FA; vitamin B9) and its associated sodium salts, strongly relevant for many scientific and technological applications - from nutrition to pharmacology and nanomedicine, suffer from a lack of characterization combining experimental and theoretical. In this work, a spectroscopic investigation of FA and its synthesized sodium salts in the ...
Published in Journal of Physics: Condensed Matter
We carried out first-principles density-functional theory calculations to study the work of separation for five different metal–metal interfaces, each of them comprising thin layers of selected metals (Cr, W, Ta, Al or Ti) lying on top of Au surfaces. We found that the highest work of separation is obtained for one-atom-thick layers. Increasing the...
Published in Nanotechnology
Vanadium Diselenide (VSe2) is a prominent candidate in the 2D transition metal dichalcogenides family for energy storage applications. Herein, we report the experimental and theoretical investigations on the effect of cobalt doping in 1T-VSe2. The energy storage performance in terms of specific capacitance, stability and energy and power density is...
Published in Journal of biomolecular structure & dynamics
DFT calculations were used to obtain parameters compatible with the CHARMM36 force field for iron-sulfur clusters (Fe-S) of the type [Fe4S4]2+ that are coordinated to dissimilatory adenosine-5'-phosphosulfate reductase (APSrAB). Classical molecular dynamics (MD) simulations were performed on two APSrAB systems to validate the parameters and verify ...
Renewable technologies represent a solution to reduce the energy demand and dependency on fossil fuels. Here, attention is focused on organic inorganic hybrids used in photovoltaic. The present work is the investigation of a new organic–inorganic hybrid C4H10Cl3NO2Sn that crystallizes in a monoclinic system with C2/c space group and unit cell param...
Experimental and computational data to support the associated manuscript. This includes Raman scattering spectra taken using a 633nm laser and described in detail in the manuscript. Also includes the results of Density Functional Theory Calculations as described in detail in the manuscript. All data provided as .txt and .csv with README.txt files t...
Published in Journal of hazardous materials
The ubiquitous Al2O3 is anticipated to interact with nanoplastics, affecting their fate and transport in aquatic environments. In this study, the heteroaggregation and deposition behaviors of polystyrene nanoplastics (PSNPs) on Al2O3 were systematically investigated under different conditions (ionic strength, pH, and natural organic matter). The re...
Published in Radiochimica Acta
(2R,2′S)-2,2′-oxybis-(N,N-didecylpropanamide) (cis-mTDDGA) and (2R,2′R)-2,2′-oxybis-(N,N-didecylpropanamide) (trans-mTDDGA) were studied using time-resolved laser fluorescence spectroscopy (TRLFS), vibronic side-band spectroscopy (VSBS) and density functional theory calculations (DFT) to find reasons for their different extraction properties. Stabi...
Published in Radiochimica Acta
(2R,2′S)-2,2′-oxybis-(N,N-didecylpropanamide) (cis-mTDDGA) and (2R,2′R)-2,2′-oxybis-(N,N-didecylpropanamide) (trans-mTDDGA) were studied using time-resolved laser fluorescence spectroscopy (TRLFS), vibronic side-band spectroscopy (VSBS) and density functional theory calculations (DFT) to find reasons for their different extraction properties. Stabi...
Published in Zeitschrift für Kristallographie - Crystalline Materials
The system SrO(SrTiO3) n contains promising compounds for several applications, whose functionalities all depend in particular on the band structure of the respective crystal. While the electronic structure of SrO and SrTiO3 is sufficiently clarified in literature, there is a lack of information concerning the Ruddlesden–Popper (RP) phases. In this...
