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Glycine in its neutral form can exist in the gas phase while its zwitterion form is more stable in water solution, but how many waters are actually necessary to stabilize the zwitterionic structure in the gas phase? Are the intramolecular isotropic spin spin coupling constants sensitive enough to accuse the change in the environment? or the conformer observed? These and related questions have been investigated by a computational study at the level of density functional theory employing the B3LYP functional and the 6-31++G**-J basis set. We found that at least two water molecules explicitly accounted for in the super-molecule structure are necessary to stabilize both conformers of glycine within a water polarizable continuum model. At least half of the SSCCs of both conformers are very stable to changes in the environment and at least four of them differ significantly between Neutral and Zwitterion conformation. Fil: Caputo, Maria Cristina. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Física de Buenos Aires. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Física de Buenos Aires; Argentina Fil: Provasi, Patricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina

Sulfide stress corrosion cracking (SSCC) has been of particular concern in high strength low alloyed (HSLA) steels used in the oil industry, and the non-metallic inclusions are usually considered as a detrimental factor to the SSCC resistance. In the present work, continuous casting (CC) and electroslag remelting (ESR) were adopted to fabricate a 125 ksi grade steel in order to evaluate the effect of microstructure with and without primary NbC carbides (inclusions) on the SSCC resistance in the steel. It was found that ESR could remove the primary NbC carbides, and hence, slightly increase the strength without deteriorating the SSCC resistance. The elimination of primary NbC carbides caused two opposite effects on the SSCC resistance in the studied steel. On the one hand, the elimination of primary NbC carbides increased the dislocation density and the proportion of high angle boundaries (HABs), which was not good to the SSCC resistance. On the other hand, the elimination of primary NbC carbides also induced more uniform nanosized secondary NbC carbides formed during tempering, providing many irreversible hydrogen traps. These two opposite effects on SSCC resistance due to the elimination of primary NbC carbides were assumed to be offset, and thus, the SSCC resistance was not greatly improved using ESR.

Highlights • The achievement of a proper circumferential decompression of the sac instead of simple posterior bilateral laminectomy has been progressively highlighted. • Since the majority of spinal cord compression involves firstly the ventral part of the sac, circumferential and anterior decompression are associated with better neurological outcomes at discharge and at follow-up, and should be achieved in case of circumferential or anterior/anterolateral compression. • Post-operative improvement and/or maintenance of ambulation resulted to be a significative protective factor at last follow-up., Introduction The impact of neurological deficits plays a role of inestimable importance in patients with a neoplastic disease. The role of surgery for the management of symptomatic spinal cord compression (SSCC) cannot be overemphasized, as surgery represents often the first and paramount step in patients presenting with motor deficits. The traditional paradigm of simple bilateral laminectomy for the treatment of spinal cord compression has been reviewed. The need to achieve a proper circumferential decompression of the spinal sac has been progressively highlighted in combination with the development of the more comprehensive and multidisciplinary concept of separation surgery. Objective The aim of this paper is to analyze different strategies of decompression, while evaluating whether circumferential/anterior decompression is able to guarantee a better control and restoration of neurological functions in patients with motor impairment, if compared to traditional posterior decompression. Materials and methods This is a retrospective observational study investigating symptomatic patients that underwent surgical treatment for spinal metastases at author’s Institutions from January 2010 to June 2019. Data recorded concerned patient demographics, tumor histology, peri-operative and follow-up neurological status (ASIA), ambulation ability, stability (SINS), grade (ESCC) and source of epidural compression and type of decompression (anterior/anterior-lateral (AD); posterior/posterior-lateral (PD/PDL); circumferential (CD)). Results A total number of 84 patients was included. AD/CD patients showed higher chance of neurological improvement and reduced rates of worsening compared to PD/PLD group (94.1%/100% vs 60.4%; 11.8% vs 45.8% respectively). Univariate logistic regression identified immediate post-operative improvement to be a significative protective factor for worsening at last follow-up. Stratifying patients for site of compression and considering anterior and circumferential groups, immediate post-operative neurological improvement, was mostly associated with AD and CD (p 0.011 and 0.025 respectively). Walking at last follow up was influenced by post-operative maintenance of ambulation (p 0.001). Conclusion The necessity to remove the epidural metastatic compression from its source should be considered of paramount importance. Since the majority of spinal cord compression involves firstly the ventral part of the sac, CD/AD are associated with better neurological outcomes and should be achieved in case of circumferential or anterior/anterolateral compression.

10-Hydrazino-BODIPY, BoNHNH2, presents slow rotation about the C10–NH bond that results in anisochronous 1H and 13C NMR signals. The assignment of the different signals has been made using traditional two-dimensional methods as well as spin–spin coupling constants and confirmed by DFT calculations (B3LYP) using the 6-311++G(d,p) basis set. The rotational barrier has been determined in three pairs of proton signals and compared with the calculated barrier., Comunidad de Madrid, Grant/Award Number: P2018/EMT-4329 AIRTEC-CM; Consejo Nacional de Ciencia y Tecnología, Grant/Award Number: 253623, and 123732; DAIP, Grant/Award Number: 2020; Ministerio de Ciencia, Innovación y Universidades, Grant/Award Number: PGC2018-094644-B-C22

Trgovina te distribucija i logistika u današnjem svijetu svakako su veoma važne grane svake industrije koje čine život svakog pojedinca jednostavnijim i efikasnijim. Uzmemo li samo za primjer običnu kupovinu namirnica apsolutno je velika razlika u samom načinu obavljanja kupovine od prije 50-ak pa čak i samo 20-ak godina do toga kako se kupuje danas, a kao najveći ekstrem možemo prikazati dostavu namirnica dronovima. Sve to nikako ne bi bilo moguće da se u nekom trenutku u povijesti nije dogodio značajan napredak koji je na neki način „pokrenuo“ cijelu lavinu mogućnosti. Upravo je taj moment bio 1969. godine kada je u Sjedinjenim Američkim Državama trgovinska industrija krenula u rješavanje gorućeg problema spore i neefikasne metode prodaje. Naime, do tog trenutka u povijesti sva prodaja odvijala se potpuno manualno i ručno do eventualne modernizacije korištenja kase kao olakšanog načina naplate novca, međutim i tada se cijena svakog proizvoda morala ručno unositi i zbrajati s ostalim proizvodima. Početkom 70-ih godina taj problem je riješen tako što je osnovan konzorcij koji je pred tada poznate američke tehnološke tvrtke postavio zadatak osmišljavanja novog načina označavanja proizvoda, a koji bi zauzvrat omogućio bržu i jednostavniju prodaju, ali i logistiku nabavke i distribucije. Između brojnih predstavljenih rješenja odabrano je ono tvrtke IBM koje je odabrano kao najrobusnije i najjednostavnije. Istih je godina predstavljen prvi proizvod koji je na sebi imao crtični kôd, odnosno barkod, a isti primjer su slijedile brojne druge tvrtke. Sve to odigralo je značajnu ulogu u tome kako danas izgleda kupovina namirnica te je omogućilo razvoj tih industrija do danas, a zasigurno će omogućiti i daljnji razvoj s još novijim i boljim metodama i tehnologijama. Organizacija GS1 Global nastala je kao udruženje američkog i europskog tijela za nadzor standarda označavanja te je postala nezamjenjiva karika u globalnom smislu trgovine, logistike, distribucije i ostalih elementa nekog proizvoda. Standardi GS1 specifični su po tome što su omogućili standardiziranu primjenu i označavanje svih mogućih bitnih karika prodajnologističkog lanca te su unaprijedili i ubrzali protok robe i informacija. U zadnjem dijelu ovog diplomskog rada obrađene su i brojne greške koje se događaju uslijed primjene GS1 standarda uz koje se nalaze i moguća rješenja tih grešaka.

V diplomski nalogi sem se osredotočila na uporabo standardov GS1 v izbranem podjetju DSV Transport d.o.o. V teoretičnem delu naloge sem predstavila GS1 standarde na splošno. Podrobneje sem izpostavila standard Zaporedna koda zabojnika (ang. Serial Shipment Container Code – SSCC) v povezavi z logistično nalepko in standard Elektronska dobavnica (ang. Despatch Advice – DESADV). Opredelila sem, kakšen pomen imata omenjena standarda v logistiki pri izvajanju prevoza in skladiščenju. V raziskovalnem delu naloge sem za pridobitev podatkov uporabila raziskovalno metodo intervjuja, ki sem ga izvedla z dvema osebama iz podjetja DSV Transport d.o.o. Z zastavljenimi vprašanji sem želela izvedeti, ali v izbranem podjetju DSV Transport d.o.o. uporabljajo standarda SSCC in DESADV ter katere so prednosti in koristi njune uporabe. Izvedela sem, kakšen je obstoječ način označevanja logističnih enot v izbranem podjetju, kakšna je pogostost uporabe SSCC in doslednost strank pri označevanju s SSCC. Iz pridobljenih podatkov sem naredila analizo prednosti, slabosti, priložnosti in nevarnosti (ang. Analysis of strengths, weaknesses, opportunities and threats – SWOT) za SSCC. Med poizvedovanjem o standardu DESADV sem ugotovila, da podjetje DSV Transport d.o.o. uporablja svojo informacijsko ekipo znotraj podjetja in ima urejeno interno e-poslovanje. In the thesis, I focused on the use of GS1 standards in the selected company DSV Transport d.o.o. In the theoretical part of the thesis I presented GS1 standards in general. The Serial Shipment Container Code (SSCC) in conjunction with the logistics label and the Despatch Advice (DESADV) standard were highlighted in greater detail. I have identified the importance of these standards in logistics, transport and warehousing. In the research part of the assignment, in order to obtain data, I used the research method called an interview, which was conducted with two persons from DSV Transport. With the questions asked I wanted to find out whether the selected company DSV Transport applied the SSCC and DESADV standards and what were the advantages and benefits of using them. I learned about the existing way of tagging logistics units in chosen company, about the frequency of using SSCC and the consistency of customers when it comes to tagging the logistics units with SSCC. From the obtained data, I made an analysis of strengths, weaknesses, opportunities and threats (SWOT) for SSCC. In my inquiry into the DESADV standard, I found that DSV Transport uses its in-house IT team and has a well-organized internal e-commerce.

The case study method in this paper shows the implementation of Information Technology (IT) and the Serial Shipping Container Code (SSCC) in a Croatian company that deals with logistics operations and provides logistics services in the cold chain segment. This company is aware of the sensitivity of the goods entrusted to them by the user of the service, as well as of the importance of speed and accuracy in providing logistics services. To that end, it has implemented and used the latest IT to ensure the highest standard of high-quality logistics services to its customers. Looking for efficiency and optimization of supply chain management, while maintaining a high level of quality of the products that are sold, today's users of outsourced logistics services are open to the implementation of new IT products that ultimately deliver savings. By analysing the positive results and the difficulties that arise when using this technology, we aim to provide an insight into the potential of this approach of the logistics service provider., {"references":["A. Bowersox, D. Closs, & Cooper B., Supply Chain Logistics Management 3rd Edition, McGraw-Hill Irwin, New York, 2010.","Automatic Identification and Data Capture (AIDC), http://searchmanufacturingerp.techtarget.com/definition/Automatic-Identification-and-Data-Capture-AIDC (accessed 01.03.2016).","A Guide to Voice Technology in Warehouse Management Systems, http://voicepicking.com/ (accessed 01.03.2016).","D. Crnjac Milić, I. Hartmann Tolić, & Martinović M., Development of IT infrastructure to optimize logistics operations in segment of cold chain, Business Logistics in Modern Management, Faculty of Economics in Osijek, Osijek, 2015, pp. 283-299.","Descartes, https://www.descartes.com/knowledge-center/route-planning-execution-case-study-operations-logistics-transportation (accessed 15.03.2016).","D. J. Bloomerang, S. LeMay, & Hanna J. B., Logistika (eng.: Logistics), Mate d.o.o., Zagreb, 2006, p. 233.","D. Omejec, & Pejić Bach M., Traceability of food products of Croatian enterprises, Proceedings of the Faculty of Economics in Zagreb, year 5th, 2007, p. 48.","EDI - Electronic Data Interchange, https://www.edibasics.com/what-is-edi/ (accessed 01.03.2016).","F. Dabbene, P. Gay, & C. Tortia, Traceability issues in food supply chain management: A review, Biosystems Engineering, Operations Management in Bio-production Systems, 120(0), 2014, pp. 65-80.\n[10]\tGS1 Croatia, http://www.gs1hr.org/ (accessed 01.03.2016).\n[11]\tGS1 Croatia – What is GS1?, http://www.gs1hr.org/gs1-croatia/sto-je-gs1 (accessed 25.02.2016).\n[12]\tGS1 General specifications, http://www.gs1yu.org/dokumenti/gln.pdf (accessed 16.03.2016).\n[13]\tGS1 Logistics Sticks Identifications, http://www.gs1hr.org/djelatnosti/identifikacija/logisticke-naljepnice#VARIJABILNA (accessed 20.03.2016).\n[14]\tGS1 Logistics Units Identifications, http://www.gs1hr.org/djelatnosti/identifikacija/logisticke-jedinice-sscc (accessed 20.03.2016).\n[15]\tI. Hausladen, A. Haas, & Lichtenberg A., Contribution of Emerging IT Solutions to Sustainable Logistics and Supply Chain Management - a Theoretical Framework Analysis, 10th International Conference on Logistics & Sustainable Transport, Celje, Slovenia, 2013, pp. 164–174.\n[16]\tM. Napolitano, Warehouse / DC Operations Survey, Logistics Management, 2011, http://www.logisticsmgmt.com/article/2011_warehouse_dc_operations_survey (accessed 10.03.2016).\n[17]\tM. S. Gendron, Business Intelligence Applied: Implementing an Effective Information and Communications Technology Infrastructure, John Wiley & Sons, Hoboken, 2013.\n[18]\tPravilnik o dobroj praksi u prometu lijekova na veliko (eng.: Ordinance on Good Practices in Wholesale Medicines Trading), http://www.propisi.hr/print.php?id=4734 (accessed 01.03.2016).\n[19]\tR. Fray da Silva, I. Praça, H. Yoshizaki, & Cugnasca C. E., Proposal of a Traceability Model for the Raw Brazilian Sugar Supply Chain Using RFID and WSN, Production and Operations Management Society, POMS 26th Annual Conference, Washington D.C., U.S.A., 2015, http://www.pomsmeetings.org/ConfProceedings/060/Full%20Papers/Final%20Full%20papers/060-0344.pdf (accessed 10.03.2016).\n[20]\tS. Chopra, & Meindl P., Supply Chain Management: Strategy, Planning, and Operation 4th Edition, Pearson Education, Inc., Prentice Hall., Upper Sadle River, New Jersey, 2010.\n[21]\tSSCC, Faculty of Maritime Studies, University of Split, http://www.pfst.unist.hr/uploads/PFN305%20-%20SSCC%20Code%20HR.pdf (accessed 10.03.2016).\n[22]\tTechnology, RALU Logistics, http://www.ralulogistics.com/technology/all-in-one-place (accessed 12.03.2016).\n[23]\tY. Jin, M. Vonderembse, T. S. Ragu-Nathan, & Smith J. T., Exploring Relationships among IT-enabled Sharing Capability, Supply Chain Flexibility, and Competitive Performance, Int. J. Production Economics, 153, 2014, pp. 24-34."]}

Assessment of the relative amounts of the forms of the imidazole ring of Histidine (His), namely the protonated (H+) and the tautomeric Nε2-H and Nδ1-H forms, respectively, is a challenging task in NMR spectroscopy. Indeed, their determination by direct observation of the 15N and 13C chemical shifts or the one-bond C[sbnd]H, 1JCH, Spin-Spin Coupling Constants (SSCC) requires knowledge of the “canonical” limiting values of these forms in which each one is present to the extent of 100%. In particular, at high-pH, an accurate determination of these “canonical” limiting values, at which the tautomeric forms of His coexist, is an elusive problem in NMR spectroscopy. Among different NMR-based approaches to treat this problem, we focus here on the computation, at the DFT level of theory, of the high-pH limiting value for the 1JCH SSCC of the imidazole ring of His. Solvent effects were considered by using the polarizable continuum model approach. The results of this computation suggest, first, that the value of 1JCε1H = 205 ± 1.0 Hz should be adopted as the canonical high-pH limiting value for this SSCC; second, the variation of 1JCε1H SSCC during tautomeric changes is minor, i.e., within ±1 Hz; and, finally, the value of 1JCδ2H SSCC upon tautomeric changes is large (15 Hz) indicating that, at high-pH or for non-protonated His at any pH, the tautomeric fractions of the imidazole ring of His can be predicted accurately as a function of the observed value of 1JCδ2H SSCC. Fil: Vila, Jorge Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi". Universidad Nacional de San Luis. Facultad de Ciencias Físico, Matemáticas y Naturales. Instituto de Matemática Aplicada de San Luis "Prof. Ezio Marchi"; Argentina Fil: Scheraga, Harold A.. Cornell University; Estados Unidos

The assignment of singlet at 1.55 ppm and the 1:1:1 triplet at 1.519 ppm to H2O and HOD in the 400 MHz 1H NMR spectrum of CDCl3 solvent were supported by complete basis set (CBS) GIAO-B3LYP calculated chemical shift and the CBS B3LYP estimated 2J(D,H) spin–spin coupling constant (SSCC). The CBS fitting of B3LYP/cc-pCVxZ and B3LYP/pcJ-n predicted SSCC values, the accurate value of 2J(D,H) = − 1.082 ± 0.030 Hz of HOD in chloroform-d1 and the H/D isotopic shift of 0.0307(1) ppm were reported for the first time. The agreement between CBS B3LYP predicted chemical shift, spin–spin values and experiment was good. Copyright © 2008 John Wiley & Sons, Ltd.

Skladiščenje, transport in nasploh logistika je dejavnost, ki je v večini podjetji še vedno slabo izkoriščena in ji namenjajo premalo pozornosti, čeprav lahko prav na teh področjih znatno privarčujejo. To je tudi glavni razlog, da smo se v tej nalogi odločili, da posvetimo pozornost logistiki in izboljšavam na tem področju. Zaradi omejenosti prostora in velike rasti proizvodnje se podjetje Henkel Slovenija pri skladiščenju, notranjem transportu in odpremi končnih izdelkov srečuje z nepotrebnimi ozkimi grli, ki bi lahko imela za poledico zastoje proizvodnje in s tem povezano izgubo finančnih prihodkov. V nalogi smo podali nekaj rešitev, kako bi lahko podjetje povečalo pretočnost palet, izkoriščenost skladiščne mehanizacije ob zmanjšanju napak. Lagerung, Transport und Logistik überhaupt sind in vielen Firmen noch ungenutzt. Die meisten Firmen erteilen Logistik nicht genug Aufmerksamkeit, wobei sie gerade in diesem Bereich am meisten profitieren können. In diesem Kontext haben wir uns auch entschieden in dieser Magisterarbeit über Verbesserungen in Logistik zu schreiben. Wegen Platzmangels und Produktionswachstums kommt es bei Henkel Slowenien in Bereichen der Lagerung, inneren Transporten und Auslieferung der Fertigprodukten immer wieder zur unnötigen Schwierigkeiten die zur Konsequenz auch stillstand der Produktion und vertust von Gewinn haben konnten. Diesbezüglich haben wir in dieser Magisterarbeit einige Vorschläge zur Verbesserung der Logistik und zur Reduzierung der Reklamationen gemacht

Locally dense basis set were developed for correlated ab initio calculations of vicinal fluorine fluorine indirect nuclear spin spin couplings in several saturated and unsaturated fluorinated hydrocarbons. We find that the choice of the basis set for each atom belonging to our studied model compounds depends on its location with respect to the coupled fluorine atoms and on the cis/trans or synperiplanar/antiperiplanar conformation of the molecule. Carbon atoms in the bonding path connecting the coupled fluorine atoms have to be described with better basis sets than the carbon atoms outside this path. For the hydrogen atoms directly connected to the coupling pathway in molecules with trans or antiperiplanar conformations and for all hydrogen atoms not directly connected to the coupling pathway one can employ a minimal basis set with only one s-function. Employing these type of LDBSs we can reduce the number of necessary basis functions by about 30% without losing more than about 1 Hz in accuracy. The analysis of the four contributions to the vicinal fluorine fluorine coupling constants shows that the non-contact orbital paramagnetic term is the most important contribution followed by the also non-contact spin-dipolar term. The Fermi contact term is the largest contribution only in the synperiplanar conformations of 1,2-difluoroethane and -propane. Fil: Sánchez, Marina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina Fil: Provasi, Patricio Federico. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Modelado e Innovación Tecnológica. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Modelado e Innovación Tecnológica; Argentina Fil: Aucar, Gustavo Adolfo. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina Fil: Sauer, Stephan P. A.. Universidad de Copenhagen; Dinamarca

El uso de modelos de calidad durante la selección de componentes COTS (Comercial Off-The-Shelf) proporciona un entorno adecuado para la descripción de los dominios a los que éstos pertenecen. En este artículo tratamos la construcción de modelos de calidad para Sistemas Software basados en Componentes COTS (SSCC), que definiremos como sistemas compuestos por varios componentes COTS interconectados. Los procesos de selección llevados a cabo para obtener un SSCC requieren la selección de varios productos COTS. Proponemos un método para la construcción de modelos de calidad para SSCC basado en la aplicación de cuatro actividades. Nuestro objetivo es conseguir que los factores de calidad que aparecen en los SSCC estén definidos en términos de los factores de calidad de los componentes COTS y, de esta forma, obtener eficientemente modelos de calidad y sean fáciles de entender, analizar, mantener y reutilizar.