density functional (dft) calculations at m05-2x/aug-cc-pvdz level were used to analyze the interactions between dimethyl sulfoxide (dmso) dimers. the structures obtained have been analyzed with the atoms in molecules (aims) and natural bond orbital (nbo) methodologies. four minima were located on the potential energy surface of the dimers. three types of interactions are observed, ch•••o, ch•••...

nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...

the chemical composition, ruminal degradability parameters, ruminal and post ruminal digestibility of saffron residues were determined using in situ and in vitro (gas production) methods. the harvested residues at late vegetative phase were compared with the residues harvested at the early dormant phase. the results showed that ndf and adf concentration of harvested residues at early dormant ph...

Elevated ultraviolet (UV) radiation has been demonstrated to stimulate litter decomposition. Despite years of research, it is still not fully understood whether the acceleration in litter degradation is primarily attributed to abiotic photodegradation or the combined effects of abiotic photodegradation and microbial decomposition. In this study, we used meta-analysis to synthesize photodegradat...

a combined gas chromatography–mass spectrometry (gc–ms) with headspace solid-phase microextraction (hs-spme) method has been employed for the analysis of the flavor volatiles of some iranian rice cultivars (domsiah, deylamani, hashemi, shirodi and tarom). the samples were grown in different cities of mazandaran province. the sampling procedure and chromatographic conditions were same for all sa...

Microstructured reactors (MSRs) are especially indicated for highly demanding heterogeneous catalysis due to the small channel dimensions that minimize diffusional limitations and enhance mass heat transport between fluid catalyst. Herein, we present fabrication protocol of fused filament 3D printing silicone monolithic microreactors based on a multichannel design. Microchannels 200 800 µm in w...

Photochemical treatment is increasingly being applied to remedy environmental problems. TiO2-derived catalysts are efficiently and widely used in photodegradation applications. The efficiency of various photochemical treatments, namely, the use of UV irradiation without catalyst or with TiO2/graphene-TiO2 photodegradation methods was determined by comparing the photodegadation of two main types...

Fluorescent materials play a prominent role in the qualitative and quantitative measurement of scientific phenomena of importance in biotechnology and biomedical applications. Photodegradation of fluorophores is a process that determines the accuracy and sensitivity of such measurements. This is the motivation for developing methods for accurately measuring fluorophore photodegradation rates. R...

this paper is a density functional theory (dft) calculation of intramolecular proton transfer (ipt) in 6-hydroxypicolinic acid (6hpa, 6-hydroxypyridine-2-carboxylic acid) tautomeric forms. the transition state for the enol-to-keto transition is reported in the gas phase and in four different solvents. the planar and non-planar dimer forms of 6hpa keto and enol, respectively, were also studied i...

The influence of trace metals (Cu(2+), Zn(2+), Cd(2+) and Fe(2+)) on the photodegradation of α-cypermethrin (α-CYM) in agricultural soil was studied. The soil samples were spiked with α-cypermethrin with/without the presence of metal ions, irradiated under a UV irradiation chamber for a regular period of time and analyzed by using HPLC. The dark control sterile and unsterile soil samples spiked...