Photochemistry of methyl hypobromite (CH₃OBr): excited states and photoabsorption spectrum

The singlet and triplet excited states of CH3OBr with excitation energies up to ∼9.5 eV are studied using the multi-reference configuration interaction with singles and doubles method (MRCI-SD) and several single-reference methods, including time-dependent density functional theory (TD-DFT), coupled-cluster (linear-response CC2 and equation-of-motion CCSD and CCSD(T)), and algebraic diagrammatic construction (ADC(2)). Among the single-reference methods, coupled-cluster gives vertical excitation energies and oscillator strengths comparable to the MRCI-SD values for the majority of excited states. The absorption cross section in the gas phase in the region between 2 and 8.5 eV was simulated with CCSD using the nuclear ensemble approach. The computed spectrum predicts two intense absorption bands. The first band, peaked at ∼7.0 eV, is induced by Rydberg excitation. The second band has a strong overlap between a broad σσ* transition and three Rydberg transitions, resulting in two peaks at 7.7 and 7.9 eV. The spectrum also features a low-intensity band peaking at ∼4.6 eV due to nσ* excitation. The intensity of this band is influenced by spin–orbit coupling effects. We analyzed the dissociation pathways along the O–Br and C–O coordinates by computing rigid potential energy curves of the ground and the lowest-lying singlet and triplet excited states, and discussed the possible dissociation products. Due to the specific electronic structure of the excited states, characterized by multireference, double excitations, and Rydberg states occurring in the low-energy region, their correct description along dissociation coordinates is feasible only with MRCI-SD

Influence of dietary mannanoligosaccharides on histological parameters of the jejunal mucosa and growth performance of broiler chickens

The trial involved 480 Hubbard Classic broiler chicks which were from either mannanoligosaccharide (MOS) fed breeder flock (Bio-Mos, Alltech Inc. USA at level of 1 kg/t) or control fed breeder flock (without MOS). Three groups with four replicates per treatment were formed: control fed breeders/control fed broilers (C/C); MOS fed breeders/control fed broilers (BM/C) and MOS fed breeders/MOS fed broilers (BM/BM). All chicks were fed the same basal diet, except for the inclusion of Bio-Mos (1, 0.75 and 0.5 kg/t in the starter, grower and finisher diet, respectively). The results showed a significant improvement (p<0.05) in the body weight gain with the addition of Bio-Mos in broiler feed. Feed conversion ratio was improved by 0.03 points, but the difference was not significant (P>0.05). The gut morphology examination showed that chick origin (chicks that originated from Bio-Mos fed breeders or control fed breeders) did not influence the morphological parameters of the jejunum in the broiler chickens, but addition of Bio-Mos directly to the broiler feed had a significant influence on the gut morphology and played an important role in processes of digestion and absorption, leading to improved performance.Key words: Broiler, mannanoligosaccharides, growth, jejunum, histology

A Vernacular for Coherent Logic

We propose a simple, yet expressive proof representation from which proofs for different proof assistants can easily be generated. The representation uses only a few inference rules and is based on a frag- ment of first-order logic called coherent logic. Coherent logic has been recognized by a number of researchers as a suitable logic for many ev- eryday mathematical developments. The proposed proof representation is accompanied by a corresponding XML format and by a suite of XSL transformations for generating formal proofs for Isabelle/Isar and Coq, as well as proofs expressed in a natural language form (formatted in LATEX or in HTML). Also, our automated theorem prover for coherent logic exports proofs in the proposed XML format. All tools are publicly available, along with a set of sample theorems.Comment: CICM 2014 - Conferences on Intelligent Computer Mathematics (2014

Rare earth dual-doped multifunctional hydroxyapatite particles for potential application in preventive medicine

Composite biomaterials based on nano hydroxyapatite (HAp) are the subject of numerous studies in reconstructive medicine. Multifunctional and nanoparticulate systems based on HAp and biodegradable polymers are successfully designed as systems for controlled and systemic drug delivery suitable for use in reconstructive medicine. Thanks to the stability and flexibility of the apatite structure, Ca ions can be replaced with various elements (Zn, Sr, Mg, Co, etc.). Doping the apatite structure enables potential application of this material in preventive medicine, too. Multimodal imaging (MI) is a new and promising technique for improved diagnosis and it is patient-friendly because it saves time. MI has recently attracted much attention due to the advantageous combination of various imaging modalities, such as computer tomography (CT), photoluminescence (PL) and magnetic resonance imaging (MRI). For such a promising approach, we devised new multimodal contrast agents using the doping of a HAp matrix with rare earth (RE) ions. Pure HAp (Ca5(PO4)3(OH)), magnetic HAp:Gd (Ca4.85Gd0.15(PO4)3(OH)), down-converting HAp:Gd,Eu (Ca4.94Gd0.02Eu0.04(PO4)3(OH)) and up-converting HAp:Gd,Yb/Tm (Ca4.85 Gd0.03Yb0.1Tm0.02(PO4)3(OH)) were synthesized using a hydrothermal procedure. Morphological and structural characteristics of the particles were obtained using X-ray powder diffraction (XRPD), scanning and transmission electron microscopy (SEM/TEM), energy dispersive X-ray spectrometry (EDX), photoluminescence (PL), Fourier Transform Infrared (FTIR) and diffuse reflectance spectroscopy (DRS). The results show that needle-like nano- or microparticles were obtained in all systems. Their phase composition and uniform distribution of dopants were confirmed by the structural refinement of the XRPD data, change in the band gap, and luminescence spectra recorded using different excitation sources (λ= 370, 394 and 977 nm).Poster: [https://hdl.handle.net/21.15107/rcub_dais_4064

Rare earth dual-doped multifunctional hydroxyapatite particles for potential application in preventive medicine

Composite biomaterials based on nano hydroxyapatite (HAp) are the subject of numerous studies in reconstructive medicine. Multifunctional and nanoparticulate systems based on HAp and biodegradable polymers are successfully designed as systems for controlled and systemic drug delivery suitable for use in reconstructive medicine [1, 2]. Thanks to the stability and flexibility of the apatite structure, Ca ions can be replaced with various elements (Zn, Sr, Mg, Co, etc.) [3, 4]. Doping the apatite structure enables potential application of this material in preventive medicine, too. Multimodal imaging (MI) is a new and promising technique for improved diagnosis and it is patient-friendly because it saves time. MI has recently attracted much attention due to the advantageous combination of various imaging modalities, such as computer tomography, photoluminescence and magnetic resonance imaging.Poster presented at the Twentieth Annual Conference YUCOMAT 2018, Herceg Novi, September 3-7, 2018Abstract: [https://hdl.handle.net/21.15107/rcub_dais_3663

PZT-NZF/CF ferrite flexible thick films: Structural, dielectric, ferroelectric, and magnetic characterization

The preparation and properties of thick flexible three-phase composite films based on lead zirconium titanate (PZT) and various ferrites (nickel zinc ferrite (NZF) and cobalt ferrite (CF)) were reported in this study. Properties of three-phase composite films were compared with pure polyvinylidene fluoride (PVDF) and PZT-PVDF films. X-ray diffraction data indicated the formation of well crystallized structure of PZT and NZF/CF phases, without the presence of undesirable phases. Scanning electron micrographs showed that the ceramic particles were dispersed homogeneously in the PVDF matrix and atomic force microscopy confirmed that the size of the particles is around 30 nm. Non-saturated hysteresis loops were evident in all samples due to the presence of highly conductive ferrite phases. Under magnetic field of 10 kOe, composite films exhibited a typical ferromagnetic response. Dielectric properties were investigated in the temperature range from -128 to 250 degrees C and frequency range of 400 Hz-1 MHz. The results showed that the value of dielectric constant of the PVDF/PZT/ferrite composites increased about 25% above the one obtained for pure PVDF

Analysis of nucleotide sequence repeats in coronaviruses

Repeats in nucleotide sequences are connected with various genome characteristics. RNA secondary structures are related to repeats at the primary structure level. Four different types of nucleotide repeats may be identified: direct non-complementary, direct complementary, inverse non-complementary and inverse complementary. Reverse complementary tandem repeats, for example, may form hairpin secondary structures, while reverse non-complementary may be recognized by proteins. On the other side, direct complementary and/or non-complementary repeats may be reflected in protein sequence repeats, if found in the same reading frame, within the protein-coding sequence. Here we analyzed (determined and compared) all four types of nucleotide repeats in referent sequences of SARS-CoV-1, SARS-CoV-2 and MERS-COV viruses. In addition to the complete repeat set, we analyze different repeat subsets: repeats with the left component within the 5’ end, repeats with the right component within the 3’ end, and repeats with at least one component within the surface glycoprotein coding sequence. We found significant differences in repeat sets corresponding to analyzed sequences in all analyzed repeat sets. In this moment we can only speculate what are the real consequences of the discovered differencesBook of abstract: 4th Belgrade Bioinformatics Conference, June 19-23, 202

HEADSPACE VOLATILES OF CHAEROPHYLLUM AUREUM L.

Differences in the headspace volatile profiles (HS) of fresh and air-dried fruits, stems and aerial parts of Chaerophyllum aureum L. (Apiaceae) were studied here for the first time using HS-GC-MS (head space – gas chromatography – mass spectrometry). This was done in order to probe to which level HS volatiles of different plant organs were susceptible to air drying. The most dominant headspace volatiles of all samples were monoterpene hydrocarbons. Sabinene was the major volatile of the fresh aerial parts, air-dried fruits, fresh and air-dried stems, representing 47.8%, 31.4%, 67.7% and 73.0% of the total volatiles, respectively. The most abundant headspace volatiles of the fresh fruits were terpinolene (45.3%), γ-terpinene (13.1%) and β-pinene (10.2%). The air-dried aerial parts were characterized by a high amount of limonene (69.0%). The results of HS-GC-MS were subjected to multivariate statistical analysis in order to get a better insight into the similarities/dissimilarities existing between the investigated samples. According to the results of multivariate analysis, the drying process significantly influenced HS volatiles. ISPARLJIVI SASTOJCI BILJNE VRSTE CHAEROPHYLLUM AUREUM L.U ovom radu su, po prvi put, ispitane razlike u headspace profilima (HS) svežih i na vazduhu sušenih plodova, stabljika i nadzemnih delova biljne vrste Chaerophyllum aureum L (Apiaceae) pomoću metode HS-GC-MS (headspace – gasna hromatografija – masena spektrometrija). Na osnovu ovih rezultata moglo bi se utvrditi do koliko intenzivnih promena u HS profilima različitih delova biljke može doći usled sušenja biljnog materijala. U svim uzorcima su dominantni headspace isparljivi sastojci bili monoterpeni. Utvrđeno je da je sabinen bio glavni isparljivi sastojak svežeg nadzemnog dela (47,8%), suvog ploda (31,4%), svežeg (67,7%) i suvog stabla (73,0%). Kao glavni isparljivi sastojci svežeg ploda nađeni su terpinolen (45,3%), γ-terpinen (13,1%) i β-pinen (10,2%), dok je suvi nadzemni deo bio okarakterisan značajno većom zastupljenošću limonena (69,0%). Rezultati HS-GC-MS analize su podvrgnuti multivarijantnoj statističkoj analizi kako bi se dobio bolji uvid u sličnosti/razlike među razmatranim uzorcima. Na osnovu rezultata multivarijantne analize sledi da sušenje u velikoj meri utiče na HS profil. HIGHLIGHTSHeadspace (HS) profiles (percentage compositions) of different parts of Chaerophyllum aureum L. were subjected to multivariate statistical analysis.In all samples, fresh and dry, the most dominant headspace volatiles were monoterpene hydrocarbons.Sabinene was the most abundant volatile of the fresh aerial parts, air-dried fruits, fresh and air-dried stems.The main headspace volatile compound of the fresh fruits was terpinolene while limonene was the major volatile of the air-dried aerial parts