Computational Discovery of New Feasible Crystal Structures in Ce3O3N

Oxynitrides of cerium are expected to have many useful properties but have not been synthesized so far. We identified possible modifications of a not-yet-synthesized Ce3O3N compound, combining global search (GS) and data mining (DM) methods. Employing empirical potentials, structure candidates were obtained via global optimization on the energy landscape of Ce3O3N for different pressure values. Furthermore, additional feasible structure candidates were found using data mining of the ICSD database. The most promising structure candidates obtained were locally optimized at the ab initio level, and their E(V) curves were computed. The structure lowest in total energy, Ce3O3N-DM1, was found via local optimization starting from a data mining candidate and should be thermodynamically metastable up to high pressures

Supplementary data for the article: Smailagić, A.; Stanković, D. M.; Vranješ Đurić, S.; Veljović, S.; Dabić Zagorac, D.; Manojlović, D.; Natić, M. Influence of Extraction Time, Solvent and Wood Specie on Experimentally Aged Spirits – A Simple Tool to Differentiate Wood Species Used in Cooperage. Food Chemistry 2021, 346, 128896. https://doi.org/10.1016/j.foodchem.2020.128896.

Supplementary material for: [https://doi.org/10.1016/j.foodchem.2020.128896]Related to published version: [https://cherry.chem.bg.ac.rs/handle/123456789/4455

Коррозионная защита магистральных газонефтепроводов при их подземной прокладке в грунтах с повышенной коррозионной активностью

Анализ и исследование существующих методов борьбы с коррозионными разрушениями трубопроводов в грунтах с повышенной коррозионной активностью.Analysis and research of possible solutions with corrosion destruction of pipelines in soils with increased corrosive activity

Supplementary material for the article: Čolić, S. D.; Fotirić Akšić, M. M.; Lazarević, K. B.; Zec, G. N.; Gašić, U. M.; Dabić Zagorac, D. Č.; Natić, M. M. Fatty Acid and Phenolic Profiles of Almond Grown in Serbia. Food Chemistry 2017, 234, 455–463. https://doi.org/10.1016/j.foodchem.2017.05.006

Supplementary material for: [https://doi.org/10.1016/j.foodchem.2017.05.006 ]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2473]Related to accepted version: [http://cherry.chem.bg.ac.rs/handle/123456789/3215

Identification of Seed Coat Phenolic Compounds from Differently Colored Pea Varieties and Characterization of Their Antioxidant Activity

The phenolic composition of seed coats in four differently colored pea varieties (Pisum sativum L.) was investigated using UHPLC-LTQ OrbiTrap MS. The obtained findings revealed that the seed coats of the examined pea genotypes possess a unique phenolic composition compared to previously studied European cultivars. In total, 41 phenolic compounds have been identified. The seed coats of the studied cultivars contained certain amounts of rosmarinic acid, rutin, galangin, morin, naringin, hesperetin and pinocembrin as well as ten flavonol glycosides that had not been reported previously. Additionally, the total phenolic content, antioxidant activity and metal chelating capacity of extracts was determined using Folin-Ciocalteu's method, 2,2-diphenyl-1-picrylhydrazyl radical scavenging assay, ferric ion-reducing capacity and ferrous ion-chelating capacity assay, respectively. Dark colored genotypes MBK 168 and MBK 173 possessed the highest total phenolic contents as well the strongest antioxidant activities. On the other hand, bright colored genotypes MBK 88 and MBK 90 exhibited the strongest metal-chelating capacities. The examined pea seed coats may be considered as important potential contributors to human health due to the presence of bioactive phenolic constituents. In addition, our results could be used as a guideline for breeding new pea cultivars with high antioxidant activities applicable in the formulation of functional food products

Supplementary material for the article: Stanisavljević, N. S.; Ilić, M. D.; Matić, I. Z.; Jovanović, Ž. S.; Čupić, T.; Dabić, D. Č.; Natić, M. M.; Tešić, Ž. L. Identification of Phenolic Compounds from Seed Coats of Differently Colored European Varieties of Pea (Pisum Sativum L.) and Characterization of Their Antioxidant and In Vitro Anticancer Activities. Nutrition and Cancer 2016, 68 (6), 988–1000. https://doi.org/10.1080/01635581.2016.1190019.

Supplementary material: [https://doi.org/10.1080/01635581.2016.1190019]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2291

Supplementary data for the article: Čolić, S. D.; Bakić, I. V.; Dabić Zagorac, D. Č.; Natić, M. M.; Smailagić, A. T.; Pergal, M. V.; Pešić, M. B.; Milinčić, D. D.; Rabrenović, B. B.; Fotirić Akšić, M. M. Chemical Fingerprint and Kernel Quality Assessment in Different Grafting Combinations of Almond Under Stress Condition. Scientia Horticulturae 2021, 275, 109705. https://doi.org/10.1016/j.scienta.2020.109705

Supplementary material for: [https://doi.org/10.1016/j.scienta.2020.109705]Related to published version: [https://cherry.chem.bg.ac.rs/handle/123456789/4081

When Is the Right Moment to Pick Blueberries? Variation in Agronomic and Chemical Properties of Blueberry (Vaccinium corymbosum) Cultivars at Different Harvest Times

Blueberries, which are recognized by their colored fruits and exquisite flavor and taste, are a great source of bioactive substances with potential functional properties. For the purpose of this study, the blueberry cultivars ‘Duke’, ‘Chandler’ and ‘Bluecrop’ were picked at four different times. The aim of the study was to compare the cultivars and determine the best time for picking fruits for table consumption and to produce berries that can be used as functional foods with elevated levels of bioactive compounds. According to principal component analysis (PCA), the most influential traits for distinguishing different times of harvest in the ‘Duke’ cultivar were sorbitol, glucose, sucrose, and turanose; for the cultivar ‘Chandler’, they were caffeic acid, aesculetin, and quercetin; for the ‘Bluecrop’, they were fructose, maltose, radical scavenging activity, and quercetin. Blueberry fruits aimed for table consumption were those harvested in the first two pickings of the cultivar ‘Duke’, in the first and third of the ‘Bluecrop’, and in the third picking time of the cultivar ‘Chandler’, due to the highest fruit size and very high level of sugar (mostly glucose and fructose). ‘Duke’ berries from the second and third harvest (high level of total phenolic content, radical scavenging activity, total anthocyanins, aesculin, quercetin, and isorhamnetin), ‘Chandler’ from the first and third (the highest p-hydroxybenzoic acid, aesculetin, caffeic acid, phloridzin, kaempferol, kaempferol 3-O-glucoside, quercetin 3-O-rhamnoside, rutin, and quercetin) and ‘Bluecrop’ from the third harvest (highest level of total phenolics, radical scavenging activity, quercetin, rutin, quercetin 3-O-glucoside, kaempferol, quercetin 3-O-rhamnoside, kaempferol 3-O-glucoside, and isorhamnetin) had the highest levels of health-promoting compounds. © 2022 by the authors

Atmospheric sulfur cycling in the southeastern Pacific – longitudinal distribution, vertical profile, and diel variability observed during VOCALS-REx

Dimethylsulfide (DMS) emitted from the ocean is a biogenic precursor gas for sulfur dioxide (SO<sub>2</sub>) and non-sea-salt sulfate aerosols (SO<sub>4</sub><sup>2−</sup>). During the VAMOS-Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx) in 2008, multiple instrumented platforms were deployed in the Southeastern Pacific (SEP) off the coast of Chile and Peru to study the linkage between aerosols and stratocumulus clouds. We present here observations from the NOAA Ship <i>Ronald H. Brown</i> and the NSF/NCAR C-130 aircraft along ~20° S from the coast (70° W) to a remote marine atmosphere (85° W). While SO<sub>4</sub><sup>2−</sup> and SO<sub>2</sub> concentrations were distinctly elevated above background levels in the coastal marine boundary layer (MBL) due to anthropogenic influence (~800 and 80 pptv, respectively), their concentrations rapidly decreased west of 78° W (~100 and 25 pptv). In the remote region, entrainment from the free troposphere (FT) increased MBL SO<sub>2</sub> burden at a rate of 0.05 ± 0.02 μmoles m<sup>−2</sup> day<sup>−1</sup> and diluted MBL SO<sub>4</sub><sup>2</sup> burden at a rate of 0.5 ± 0.3 μmoles m<sup>−2</sup> day<sup>−1</sup>, while the sea-to-air DMS flux (3.8 ± 0.4 μmoles m<sup>−2</sup> day<sup>−1</sup>) remained the predominant source of sulfur mass to the MBL. In-cloud oxidation was found to be the most important mechanism for SO<sub>2</sub> removal and in situ SO<sub>4</sub><sup>2−</sup> production. Surface SO<sub>4</sub><sup>2−</sup> concentration in the remote MBL displayed pronounced diel variability, increasing rapidly in the first few hours after sunset and decaying for the rest of the day. We theorize that the increase in SO<sub>4</sub><sup>2−</sup> was due to nighttime recoupling of the MBL that mixed down cloud-processed air, while decoupling and sporadic precipitation scavenging were responsible for the daytime decline in SO<sub>4</sub><sup>2−</sup>

Supplementary material for the article: Čolić, S. D.; Fotirić Akšić, M. M.; Lazarević, K. B.; Zec, G. N.; Gašić, U. M.; Dabić Zagorac, D. Č.; Natić, M. M. Fatty Acid and Phenolic Profiles of Almond Grown in Serbia. Food Chemistry 2017, 234, 455–463. https://doi.org/10.1016/j.foodchem.2017.05.006

Supplementary material for: [https://doi.org/10.1016/j.foodchem.2017.05.006 ]Related to published version: [http://cherry.chem.bg.ac.rs/handle/123456789/2473]Related to accepted version: [http://cherry.chem.bg.ac.rs/handle/123456789/3215