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Improvement of d–d interactions in density functional tight binding for transition metal ions with a ligand field model: assessment of a DFTB3+ U model on nickel coordination compounds
(Royal Society of Chemistry (RSC), 2020)
To improve the description of interactions among the localized d, f electrons in transition metals, we have introduced a ligand-field motivated contribution into the Density Functional Tight Binding (DFTB) model. Referred ...
An interlaboratory comparison of aerosol inorganic ion measurements by ion chromatography: implications for aerosol pH estimate
(Copernicus GmbH, 2020)
Water-soluble inorganic ions such as ammonium, nitrate and sulfate are major components of fine aerosols in the atmosphere and are widely used in the estimation of aerosol acidity. However, different experimental practices ...
Diversity and seasonal dynamics of culturable airborne fungi in a cultural heritage conservation facility
(Elsevier, 2021)
An extensive aeromycological survey was performed in the premises of a cultural heritage conservation facility to estimate fungal propagule concentrations in both indoor and outdoor air and seasonal dynamics with regard ...
The Effect of Nanofibrillated Tempo-oxidized Cotton Linters on the Strength and Optical Properties of Paper
(USA :Taylor & Francis INC, 2020)
This study elaborates the application of composite films based on nanofibrillated cellulose obtained from cotton linters oxidized in the 2,2,6,6-tetramethylpiperidine-1-oxyl radical (TEMPO)/NaBr/NaClO system, with the use ...
Field Effect and Local Gating in Nitrogen‐Terminated Nanopores (NtNP) and Nanogaps (NtNG) in Graphene
(Wiley, 2021)
Single-molecule biosensing, with a promise of being applied in protein and DNA sequencing, could be achieved using tunneling current approach. Electrode-molecule-electrode tunneling current critically depends on whether ...
Fatigue fracture analysis of helicopter landing gear cross tube
(Elsevier, 2021)
This paper presents the failure analysis results of the helicopter skid landing gear. The helicopter skid landing gear fractured while the helicopter was on the ground at the airport. The aft cross tube of the landing gear ...
NMR-based metabolomics for frauds detection and quality control of oregano samples
(Elsevier, 2021)
In this work 1H NMR metabolomics has been employed for quality control of oregano samples. NMR data and morphological analysis (MA) were combined by PCA, obtaining a model able to individuate non-marketable samples, and ...
Influence of C–H/X (X = S, Cl, N, Pt/Pd) Interactions on the Molecular and Crystal Structures of Pt(II) and Pd(II) Complexes with Thiomorpholine-4-carbonitrile: Crystallographic, Thermal, and DFT Study
(American Chemical Society (ACS), 2020)
Pt(II) and Pd(II) complexes (1 and 2, respectively) with thiomorpholine-4-carbonitrile (TM-CN), an N-substituted thiomorpholine derivative, were synthesized from tetrachlorido precursors in water. Structural analysis has ...
Hepatoprotective effect of mixture of dipropyl polysulfides in concanavalin a-induced hepatitis
(MDPI, 2021)
The main biologically active components of plants belonging to the genus Allium, responsible for their biological activities, including anti-inflammatory, antioxidant and immunomodulatory, are organosulfur compounds. The ...
Insight into the Origin of Pyrocatechol Inhibition on Oscillating Bray-Liebhafsky Reaction: Combined Experimental and Theoretical Study
(Chemical Society of Japan, 2020)
The pyrocatechol inhibitory effect on the oscillatory Bray-Liebhafsky (BL) reaction is reported. Obtained results are compared with those available in the literature (R. Cervellati et al, Helvetica Chimica Acta 2001) for ...