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Food Res Int 2022 Jul 29;157:111198. Epub 2022 Mar 29.

Postharvest Laboratory, Agricultural Research Council, Tropical and Subtropical Crops, Private Bag X11208, Nelspruit 1200, South Africa.

Adulteration monitoring of processed powdered horticultural products is an important aspect of research in order to facilitate fair trade, ensure food authenticity and safety in the agricultural food industries. Globally, a diversity of horticultural powdered products prone to adulteration include herbs and spices; fruit and vegetable flours; hot beverages and medicinal powdered products. This review article focuses on the utilisation of traditional and non-destructive technologies with emphasis on adulteration detection of powdered horticultural products. Read More

Phys Chem Chem Phys 2022 Jun 27. Epub 2022 Jun 27.

National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui 230026, China.

Structure identification of molecular clusters has long been a fundamental and challenging issue for cluster science. The traditional theoretical optimization on the potential energy surface heavily depends on the levels of theory and sometimes diverse identifications were reported. A solution to these disputations is to reinspect the theoretical results with the experimental data such as vibrational predissociation spectra with high sensitivity to the molecular cluster structures. Read More

Biomed Res Int 2022 16;2022:7552881. Epub 2022 Jun 16.

Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, College of Chemistry, Jilin University, Changchun, China.

The accurate adiabatic and diabatic potential energy surfaces, which are for the two lowest states of He + H, are presented in this study. The Molpro 2012 software package is used, and the large basis sets (aug-cc-pV5Z) are selected. The high-level MCSCF/MRCI method is employed to calculate the adiabatic potential energy points of the title reaction system. Read More

Environ Sci Pollut Res Int 2022 Jun 16. Epub 2022 Jun 16.

GrEEnTeC-PPGQ-State University of Piauí - UESPI, 2231 João Cabral Street, 381, Teresina, PI, 64002-150, Brazil.

In this work, antibiotic pyrazinamide (PZA) photodegradation on palygorskite (Pal), NiWO crystals, and NiWO-Pal (2, 6, and 10%) nanocomposites was evaluated under polychromatic irradiation. In the characterization of the samples, XRD patterns displayed good crystallinity for NiWO crystals and nanocomposites. In addition, the diffractograms were used in the Rietveld refinement for phase indexing, revealing a wolframite-type monoclinic structure with the space group P2/c. Read More

Phys Chem Chem Phys 2022 Jun 29;24(25):15230-15244. Epub 2022 Jun 29.

Department of Materials and Environmental Chemistry, Stockholm University, SE-106 91 Stockholm, Sweden.

Electronic structure calculations are fundamentally important for the interpretation of nuclear magnetic resonance (NMR) spectra from paramagnetic systems that include organometallic and inorganic compounds, catalysts, or metal-binding sites in proteins. Prediction of induced paramagnetic NMR shifts requires knowledge of electron paramagnetic resonance (EPR) parameters: the electronic tensor, zero-field splitting tensor, and hyperfine tensor. The isotropic part of , called the hyperfine coupling constant (HFCC), is one of the most troublesome properties for quantum chemistry calculations. Read More