Improvements in DFT Calculations of Spin–Spin Coupling Constants

Different types of spin–spin coupling constants (SSCCs) for several representative small molecules are evaluated and analyzed using a combination of 10 exchange functionals with 12 correlation functionals. For comparison, calculations performed using MCSCF, SOPPA, other common DFT methods, and also experimental data are considered. A detailed study of the percentage of Hartree–Fock exchange energy in SSCCs and in its four contributions is carried out. From the above analysis, a combined functional formed with local Slater (34%), Hartree–Fock exchange (66%), and P86 correlation functional (S66P86) is proposed in this paper. The accuracy of the values obtained with this hybrid functional (mean absolute deviation of 4.5 Hz) is similar to that of the SOPPA method (mean absolute deviation of 4.6 Hz).

Cost-Effective Force Field Tailored for Solid-Phase Simulations of OLED Materials

A united atom force field is empirically derived by minimizing the difference between experimental and simulated crystal cells and melting temperatures for eight compounds representative of organic electronic materials used in OLEDs and other devices: biphenyl, carbazole, fluorene, 9,9′-(1,3-phenylene)bis(9H-carbazole)-1,3-bis(N-carbazolyl)benzene (mCP), 4,4′-bis(N-carbazolyl)-1,1′-biphenyl (pCBP), phenazine, phenylcarbazole, and triphenylamine. The force field is verified against dispersion-corrected DFT calculations and shown to also successfully reproduce the crystal structure for two larger compounds employed as hosts in phosphorescent and thermally activated delayed fluorescence OLEDs: N,N′-di(1-naphthyl)-N,N′-diphenyl-(1,1′-biphenyl)-4,4′-diamine (NPD), and 1,3,5-tri(1-phenyl-1H-benzo[d]imidazol-2-yl)phenyl (TPBI). The good performances of the force field coupled to the large computational savings granted by the united atom approximation make it an ideal choice for the simulation of the morphology of emissive layers for OLED materials in crystalline or glassy phases.

Fate and Transport of Naproxen in a Sandy Aquifer Material: Saturated Column Studies and Model Evaluation

Naproxen-C14H14O3 is a nonsteroidal anti-inflammatory drug which has been found at detectable concentrations in wastewater, surface water, and groundwater. Naproxen is relatively hydrophilic and is in anionic form at pH between 6 and 8. In this study, column experiments were performed using an unconsolidated aquifer material from an area near Barcelona (Spain) to assess transport and reaction mechanisms of Naproxen in the aquifer matrix under different pore water fluxes. Results were evaluated using HYDRUS-1D, which was used to estimate transport parameters. Batch sorption isotherms for Naproxen conformed with the linear model with a sorption coefficient of 0.42 (cm3 g−1), suggesting a low sorption affinity. Naproxen breakthrough curves (BTCs) measured in soil columns under steady-state, saturated water flow conditions displayed similar behavior, with no apparent hysteresis in sorption or dependence of retardation (R, 3.85-4.24) on pore water velocities. Soil sorption did not show any significant decrease for increasing flow rates, as observed from Naproxen recovery in the effluent. Sorption parameters estimated by the model suggest that Naproxen has a low sorption affinity to aquifer matrix. Most sorption of Naproxen occurred on the instantaneous sorption sites, with the kinetic sorption sites representing only about 10 to 40% of total sorption.

Nile River Region, Egypt, 1855 (Raster Image)

This layer is a georeferenced raster image of the historic paper map entitled: Carte hydrographique de la partie septentrionale de la haute Égypt : ou sont indiqués les travaux d'arrosage exécutés ou à exécuter d'après les ordres de Son Altesse Mehémet-Ali, Vice-Roi d'Egypte, par M. Linant de Bellefonds ; gravée par Erhard. It was published by Dépôt de la Guerre in 1855. Scale 1:250,000. Covers a portion of the Nile River region near Asyūţ and Sūhāj, Egypt. Map in French.The image inside the map neatline is georeferenced to the surface of the earth and fit to the Egypt Red Belt projected coordinate system. All map collar and inset information is also available as part of the raster image, including any inset maps, profiles, statistical tables, directories, text, illustrations, index maps, legends, or other information associated with the principal map. This map shows features such as drainage, canals, roads, railroads, cities and other human settlements, administrative boundaries, ruins and historical sites, and more. Relief shown by hachures. Includes also text and notes.This layer is part of a selection of digitally scanned and georeferenced historic maps from the Harvard Map Collection. These maps typically portray both natural and manmade features. The selection represents a range of originators, ground condition dates, scales, and map purposes.

Estimates of pandemic influenza vaccine effectiveness in Europe, 2009-2010: results of Influenza Monitoring Vaccine Effectiveness in Europe (I-MOVE) multicentre case-control study

A multicentre case-control study based on sentinel practitioner surveillance networks from seven European countries was undertaken to estimate the effectiveness of 2009-2010 pandemic and seasonal influenza vaccines against medically attended influenza-like illness (ILI) laboratory-confirmed as pandemic influenza A (H1N1) (pH1N1).

2C-Cas9: a versatile tool for clonal analysis of gene function

CRISPR/Cas9-mediated targeted mutagenesis allows efficient generation of loss-of-function alleles in zebrafish. To date this technology has been primarily used to generate genetic knockout animals. Nevertheless, the study of the function of certain loci might require tight spatiotemporal control of gene inactivation. Here, we show that tissue-specific gene disruption can be achieved by driving Cas9 expression with the Gal4/UAS system. Furthermore, by combining the Gal4/UAS and Cre/loxP systems, we establish a versatile tool to genetically label mutant cell clones, enabling their phenotypic analysis. Our technique has the potential to be applied to diverse model organisms, enabling tissue-specific loss-of-function and phenotypic characterization of live and fixed tissues.

Repertorium literale Summe / Diui Antonini Archipresulis Florentini Ordinis Praedicatorum ... ; [compilata per ... Ioannem Molitoris fratrem ordinis Praedicatorum ...].

Compilador tomado del colofón

El Conde Lucanor / compuesto por el excelentissimo principe don Iuan Manuel hiio del infante don Manuel y nieto del sancto rey don Fernando ; dirigido por Gonçalo de Argote y de Molina ...

Gonzalo Argote y de Molina es el ed. literario de la obra y sus propios escritos constan al v. de port. : Epistola dedicatoria ; Discurso al ... lector ; Vida de don Iuan Manuel ; Succession y linage de don Iuan Manuel ; Discurso de la poesia antigua Ca

Chronica de los muy Altos, y esclarecidos Reyes Catholicos Don Hernando y Doña Ysabel de gloriosa memoria, ... / compuesta que fue en romance por Hernando del Pulgar ... ; vista por el excele[n]tissimo y Reuere[n]dissimo señor don Hernando de Aragon ... ;

Colofón

Global database of surface ocean particulate organic carbon export fluxes diagnosed from the 234Th technique

Through the processes of the biological pump, carbon is exported to the deep ocean in the form of dissolved and particulate organic matter. There are several ways by which downward export fluxes can be estimated. The great attraction of the 234Th technique is that its fundamental operation allows a downward flux rate to be determined from a single water column profile of thorium coupled to an estimate of POC/234Th ratio in sinking matter. We present a database of 723 estimates of organic carbon export from the surface ocean derived from the 234Th technique. Data were collected from tables in papers published between 1985 and 2013 only. We also present sampling dates, publication dates and sampling areas. Most of the open ocean Longhurst provinces are represented by several measurements. However, the Western Pacific, the Atlantic Arctic, South Pacific and the South Indian Ocean are not well represented. There is a variety of integration depths ranging from surface to 220m. Globally the fluxes ranged from -22 to 125 mmol of C/m**2/d. We believe that this database is important for providing new global estimate of the magnitude of the biological carbon pump.

Spanish explorers in the southern United States, 1528-1543 : The narrative of Alvar Nuñez Cabeça de Vaca,

Mode of access: Internet.

Icones et epitaphia qvatvor postremorvm ducum Burgundiae ex augustissima Valesiorum familia = Les povrtraits des qvatre derniers Ducs de Bourgongne, de la royale maison de Valois.

Four in-text engraved ports. Richer's device on t.p. Head and tail pieces, initials. The device and the head piece on leaf 4r contain Richier's initials IR. The headpieces on [1]v and 10r contain I and R respectively.

Melanchthons Briefwechsel : Kritische und kommentierte Gesamtausgabe /

Bd. T 1. Texte 1-254 (1514-1522) -- Bd. T 2. Texte 255-520 (1523-1526) -- Bd. T 3. Texte 521-858 (1527-1529) -- Bd. T 5 Texte 1110-1394 (1531-1533) -- Bd. T 6. Texte 1395-1683 (1534-1535) -- Bd. T.7. Texte 1684-1979 (1536-1537) -- T.13. Texte 3421-3779 (1544) -- T.16. Texte 4530-4790 (Januar-Juni 1547).

El Demonio de los Andes.

Mode of access: Internet.