Outputs (62)

The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules (2018)
Journal Article
Roggatz, C. C., Lorch, M., & Benoit, D. M. (2018). The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules. Journal of chemical theory and computation : JCTC, 14(5), 2684-2695. https://doi.org/10.1021/acs.jctc.7b01020

In this study, we assess the influence of solvation on the accuracy and reliability of isotropic nuclear magnetic shielding calculations for amino acids in comparison to experimental data. We focus particularly on the performance of solvation methods... Read More about The influence of solvent representation on nuclear shielding calculations of protonation states of small biological molecules.

A multiscale model of the effect of Ir thickness on the static and dynamic properties of Fe/Ir/Fe films (2018)
Journal Article
Cuadrado, R., Oroszlány, L., Szunyogh, L., Hrkac, G., Chantrell, R. W., & Ostler, T. A. (2018). A multiscale model of the effect of Ir thickness on the static and dynamic properties of Fe/Ir/Fe films. Scientific reports, 8(1), Article 3879. https://doi.org/10.1038/s41598-018-21934-5

The complex magnetic properties of Fe/Ir/Fe sandwiches are studied using a hierarchical multi-scale model. The approach uses first principles calculations and thermodynamic models to reveal the equilibrium spinwave, magnetization and dynamic demagnet... Read More about A multiscale model of the effect of Ir thickness on the static and dynamic properties of Fe/Ir/Fe films.

Extragalactic archaeology with the C, N, and O chemical abundances (2018)
Journal Article
Vincenzo, F., & Kobayashi, C. (2018). Extragalactic archaeology with the C, N, and O chemical abundances. Astronomy and Astrophysics, 610, Article L16. https://doi.org/10.1051/0004-6361/201732395

We predict how the C, N, and O abundances within the interstellar medium of galaxies evolve as functions of the galaxy star formation history (SFH). We adopt a hydrodynamical cosmological simulation, focusing on three star-forming disc galaxies with... Read More about Extragalactic archaeology with the C, N, and O chemical abundances.

i-process contribution of rapidly accreting white dwarfs to the solar composition of first-peak neutron-capture elements (2018)
Journal Article
Côté, B., Denissenkov, P., Herwig, F., Ruiter, A. J., Ritter, C., Pignatari, M., & Belczynski, K. (2018). i-process contribution of rapidly accreting white dwarfs to the solar composition of first-peak neutron-capture elements. The Astrophysical journal, 854(2), 1-14. https://doi.org/10.3847/1538-4357/aaaae8

Rapidly accreting white dwarfs (RAWDs) have been proposed as contributors to the chemical evolution of heavy elements in the Galaxy. Here, we test this scenario for the first time and determine the contribution of RAWDs to the solar composition of fi... Read More about i-process contribution of rapidly accreting white dwarfs to the solar composition of first-peak neutron-capture elements.

Cover Picture: Ann. Phys. 2'2018 (2018)
Journal Article
Verrelli, E., Michelakaki, I., Boukos, N., Kyriakou, G., & Tsoukalas, D. (2018). Cover Picture: Ann. Phys. 2'2018. Annalen der Physik, 530(2), https://doi.org/10.1002/andp.201870013

In article number 1700256, Emanuele Verrelli and co‐workers propose that cluster beam deposition of sub‐2nm magic number Au clusters, Au20 and Au55, on flat surfaces reveals a rich evolution of the phenomena taking place at substrate level. New magic... Read More about Cover Picture: Ann. Phys. 2'2018.

Role of core-collapse supernovae in explaining Solar System abundances of p nuclides (2018)
Journal Article
Travaglio, C., Rauscher, T., Heger, A., Pignatari, M., & West, C. (2018). Role of core-collapse supernovae in explaining Solar System abundances of p nuclides. The Astrophysical journal, 854(1), Article 18. https://doi.org/10.3847/1538-4357/aaa4f7

The production of the heavy stable proton-rich isotopes between 74Se and 196Hg—the p nuclides—is due to the contribution from different nucleosynthesis processes, activated in different types of stars. Whereas these processes have been subject to var... Read More about Role of core-collapse supernovae in explaining Solar System abundances of p nuclides.

Violations of a Leggett-Garg inequality without signaling for a photonic qutrit probed with ambiguous measurements (2018)
Journal Article
Wang, K., Emary, C., Xu, M., Zhan, X., Bian, Z., Xiao, L., & Xue, P. (2018). Violations of a Leggett-Garg inequality without signaling for a photonic qutrit probed with ambiguous measurements. Physical Review A, 97(2), Article 020101(R). https://doi.org/10.1103/PhysRevA.97.020101

We realize a quantum three-level system with photons distributed among three different spatial and polarization modes. Ambiguous measurements of the state of the qutrit are realized by blocking one out for the three modes at any one time. Using these... Read More about Violations of a Leggett-Garg inequality without signaling for a photonic qutrit probed with ambiguous measurements.

an overview of the MHONGOOSE survey: Observing nearby galaxies with MeerKAT (2018)
Journal Article
de Blok, W. J., Adams, E. A., Amram, P., Athanassoula, E., Bagetakos, I., Balkowski, C., Bershady, M. A., Beswick, R., Bigiel, F., Blyth, S. L., Bosma, A., Booth, R. S., Bouchard, A., Brinks, E., Carignan, C., Chemin, L., Combes, F., Conway, J., Elson, E. C., English, J., …Zijlstra, A. (2018). an overview of the MHONGOOSE survey: Observing nearby galaxies with MeerKAT. Proceedings of Science, 277, Article 7. https://doi.org/10.22323/1.277.0007

© Copyright owned by the author(s). MHONGOOSE is a deep survey of the neutral hydrogen distribution in a representative sample of 30 nearby disk and dwarf galaxies with H I masses from ∼ 106 to ∼ 1011 M, and luminosities from MR ∼ 12 to MR ∼ −22. The... Read More about an overview of the MHONGOOSE survey: Observing nearby galaxies with MeerKAT.

The furan microsolvation blind challenge for quantum chemical methods: First steps (2018)
Journal Article
Gottschalk, H. C., Poblotzki, A., Suhm, M. A., Al-Mogren, M. M., Antony, J., Auer, A. A., Baptista, L., Benoit, D. M., Bistoni, G., Bohle, F., Dahmani, R., Firaha, D., Grimme, S., Hansen, A., Harding, M. E., Hochlaf, M., Holzer, C., Jansen, G., Klopper, W., Kopp, W. A., …Mata, R. A. (2018). The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of chemical physics, 148(1), Article 014301. https://doi.org/10.1063/1.5009011

© 2018 Author(s). Herein we present the results of a blind challenge to quantum chemical methods in the calculation of dimerization preferences in the low temperature gas phase. The target of study was the first step of the microsolvation of furan, 2... Read More about The furan microsolvation blind challenge for quantum chemical methods: First steps.

Is the Milky Way still breathing? RAVE–Gaia streaming motions (2018)
Journal Article
Carrillo, I., Minchev, I., Kordopatis, G., Steinmetz, M., Binney, J., Anders, F., Bienaymé, O., Bland-Hawthorn, J., Famaey, B., Freeman, K. C., Gilmore, G., Gibson, B. K., Grebel, E. K., Helmi, A., Just, A., Kunder, A., McMillan, P., Monari, G., Munari, U., Navarro, J., …Zwitter, T. (2018). Is the Milky Way still breathing? RAVE–Gaia streaming motions. Monthly notices of the Royal Astronomical Society, 475(2), 2679-2696. https://doi.org/10.1093/mnras/stx3342

We use data from the Radial Velocity Experiment (RAVE) and the Tycho-Gaia astrometric solution (TGAS) catalogue to compute the velocity fields yielded by the radial (VR), azimuthal (Vϕ),and vertical (Vz) components of associated Galactocentric veloci... Read More about Is the Milky Way still breathing? RAVE–Gaia streaming motions.