TY  - JOUR
A1  - Arhammar, C.
A1  - Pietzsch, Annette
A1  - Bock, Nicolas
A1  - Holmstroem, Erik
A1  - Araujo, C. Moyses
A1  - Grasjo, Johan
A1  - Zhao, Shuxi
A1  - Green, Sara
A1  - Peery, T.
A1  - Hennies, Franz
A1  - Amerioun, Shahrad
A1  - Föhlisch, Alexander
A1  - Schlappa, Justine
A1  - Schmitt, Thorsten
A1  - Strocov, Vladimir N.
A1  - Niklasson, Gunnar A.
A1  - Wallace, Duane C.
A1  - Rubensson, Jan-Erik
A1  - Johansson, Borje
A1  - Ahuja, Rajeev C.
T1  - Unveiling the complex electronic structure of amorphous metal oxides
JF  - Proceedings of the National Academy of Sciences of the United States of America
N2  - Amorphous materials represent a large and important emerging area of material's science. Amorphous oxides are key technological oxides in applications such as a gate dielectric in Complementary metal-oxide semiconductor devices and in Silicon-Oxide-Nitride-Oxide-Silicon and TANOS (TaN-Al2O3-Si3N4-SiO2-Silicon) flash memories. These technologies are required for the high packing density of today's integrated circuits. Therefore the investigation of defect states in these structures is crucial. In this work we present X-ray synchrotron measurements, with an energy resolution which is about 5-10 times higher than is attainable with standard spectrometers, of amorphous alumina. We demonstrate that our experimental results are in agreement with calculated spectra of amorphous alumina which we have generated by stochastic quenching. This first principles method, which we have recently developed, is found to be superior to molecular dynamics in simulating the rapid gas to solid transition that takes place as this material is deposited for thin film applications. We detect and analyze in detail states in the band gap that originate from oxygen pairs. Similar states were previously found in amorphous alumina by other spectroscopic methods and were assigned to oxygen vacancies claimed to act mutually as electron and hole traps. The oxygen pairs which we probe in this work act as hole traps only and will influence the information retention in electronic devices. In amorphous silica oxygen pairs have already been found, thus they may be a feature which is characteristic also of other amorphous metal oxides.
KW  - stochastic quench
KW  - X-ray absorption spectroscopy
KW  - ab initio
KW  - coating
Y1  - 2011
U6  - https://doi.org/10.1073/pnas.1019698108
SN  - 0027-8424
VL  - 108
IS  - 16
SP  - 6355
EP  - 6360
PB  - National Acad. of Sciences
CY  - Washington
ER  - 
TY  - JOUR
A1  - Soliveres, Santiago
A1  - van der Plas, Fons
A1  - Manning, Peter
A1  - Prati, Daniel
A1  - Gossner, Martin M.
A1  - Renner, Swen C.
A1  - Alt, Fabian
A1  - Arndt, Hartmut
A1  - Baumgartner, Vanessa
A1  - Binkenstein, Julia
A1  - Birkhofer, Klaus
A1  - Blaser, Stefan
A1  - Blüthgen, Nico
A1  - Boch, Steffen
A1  - Böhm, Stefan
A1  - Börschig, Carmen
A1  - Buscot, Francois
A1  - Diekötter, Tim
A1  - Heinze, Johannes
A1  - Hölzel, Norbert
A1  - Jung, Kirsten
A1  - Klaus, Valentin H.
A1  - Kleinebecker, Till
A1  - Klemmer, Sandra
A1  - Krauss, Jochen
A1  - Lange, Markus
A1  - Morris, E. Kathryn
A1  - Müller, Jörg
A1  - Oelmann, Yvonne
A1  - Overmann, Jörg
A1  - Pasalic, Esther
A1  - Rillig, Matthias C.
A1  - Schaefer, H. Martin
A1  - Schloter, Michael
A1  - Schmitt, Barbara
A1  - Schöning, Ingo
A1  - Schrumpf, Marion
A1  - Sikorski, Johannes
A1  - Socher, Stephanie A.
A1  - Solly, Emily F.
A1  - Sonnemann, Ilja
A1  - Sorkau, Elisabeth
A1  - Steckel, Juliane
A1  - Steffan-Dewenter, Ingolf
A1  - Stempfhuber, Barbara
A1  - Tschapka, Marco
A1  - Türke, Manfred
A1  - Venter, Paul C.
A1  - Weiner, Christiane N.
A1  - Weisser, Wolfgang W.
A1  - Werner, Michael
A1  - Westphal, Catrin
A1  - Wilcke, Wolfgang
A1  - Wolters, Volkmar
A1  - Wubet, Tesfaye
A1  - Wurst, Susanne
A1  - Fischer, Markus
A1  - Allan, Eric
T1  - Biodiversity at multiple trophic levels is needed for ecosystem multifunctionality
JF  - Nature : the international weekly journal of science
Y1  - 2016
U6  - https://doi.org/10.1038/nature19092
SN  - 0028-0836
SN  - 1476-4687
VL  - 536
SP  - 456
EP  - +
PB  - Nature Publ. Group
CY  - London
ER  - 
TY  - JOUR
A1  - Tosi, Federico
A1  - Capaccioni, F.
A1  - Capria, M. T.
A1  - Mottola, Stefano
A1  - Zinzi, A.
A1  - Ciarniello, M.
A1  - Filacchione, G.
A1  - Hofstadter, M.
A1  - Fonti, S.
A1  - Formisano, M.
A1  - Kappel, David
A1  - Kührt, E.
A1  - Leyrat, C.
A1  - Vincent, J-B
A1  - Arnold, G.
A1  - De Sanctis, M. C.
A1  - Longobardo, Andrea
A1  - Palomba, E.
A1  - Raponi, A.
A1  - Rousseau, Batiste
A1  - Schmitt, Bernard
A1  - Barucci, Maria Antonietta
A1  - Bellucci, Giancarlo
A1  - Benkhoff, Johannes
A1  - Bockelee-Morvan, D.
A1  - Cerroni, P.
A1  - Combe, J-Ph
A1  - Despan, D.
A1  - Erard, Stéphane
A1  - Mancarella, F.
A1  - McCord, T. B.
A1  - Migliorini, Alessandra
A1  - Orofino, V
A1  - Piccioni, G.
T1  - The changing temperature of the nucleus of comet 67P induced by morphological and seasonal effects
JF  - Nature astronomy
N2  - Knowledge of the surface temperature distribution on a comet’s nucleus and its temporal evolution at different timescales is key to constraining its thermophysical properties and understanding the physical processes that take place at and below the surface. Here we report on time-resolved maps of comet 67P/Churyumov–Gerasimenko retrieved on the basis of infrared data acquired by the Visible InfraRed and Thermal Imaging Spectrometer (VIRTIS) onboard the Rosetta orbiter in 2014, over a roughly two-month period in the pre-perihelion phase at heliocentric distances between 3.62 and 3.31 au from the Sun. We find that at a spatial resolution ≤15 m per pixel, the measured temperatures point out the major effect that self-heating, due to the complex shape of the nucleus, has on the diurnal temperature variation. The bilobate nucleus of comet 67P also induces daytime shadowing effects, which result in large thermal gradients. Over longer periods, VIRTIS-derived temperature values reveal seasonal changes driven by decreasing heliocentric distance combined with an increasing abundance of ice within the uppermost centimetre-thick layer, which implies the possibility of having a largely pristine nucleus interior already in the shallow subsurface
Y1  - 2019
U6  - https://doi.org/10.1038/s41550-019-0740-0
SN  - 2397-3366
VL  - 3
IS  - 7
SP  - 649
EP  - 658
PB  - Nature Publ. Group
CY  - London
ER  - 
TY  - JOUR
A1  - Allan, Eric
A1  - Manning, Pete
A1  - Alt, Fabian
A1  - Binkenstein, Julia
A1  - Blaser, Stefan
A1  - Blüthgen, Nico
A1  - Böhm, Stefan
A1  - Grassein, Fabrice
A1  - Hölzel, Norbert
A1  - Klaus, Valentin H.
A1  - Kleinebecker, Till
A1  - Morris, E. Kathryn
A1  - Oelmann, Yvonne
A1  - Prati, Daniel
A1  - Renner, Swen C.
A1  - Rillig, Matthias C.
A1  - Schaefer, Martin
A1  - Schloter, Michael
A1  - Schmitt, Barbara
A1  - Schöning, Ingo
A1  - Schrumpf, Marion
A1  - Solly, Emily
A1  - Sorkau, Elisabeth
A1  - Steckel, Juliane
A1  - Steffen-Dewenter, Ingolf
A1  - Stempfhuber, Barbara
A1  - Tschapka, Marco
A1  - Weiner, Christiane N.
A1  - Weisser, Wolfgang W.
A1  - Werner, Michael
A1  - Westphal, Catrin
A1  - Wilcke, Wolfgang
A1  - Fischer, Markus
T1  - Land use intensification alters ecosystem multifunctionality via loss of biodiversity and changes to functional composition
JF  - Ecology letters
N2  - Global change, especially land-use intensification, affects human well-being by impacting the delivery of multiple ecosystem services (multifunctionality). However, whether biodiversity loss is a major component of global change effects on multifunctionality in real-world ecosystems, as in experimental ones, remains unclear. Therefore, we assessed biodiversity, functional composition and 14 ecosystem services on 150 agricultural grasslands differing in land-use intensity. We also introduce five multifunctionality measures in which ecosystem services were weighted according to realistic land-use objectives. We found that indirect land-use effects, i.e. those mediated by biodiversity loss and by changes to functional composition, were as strong as direct effects on average. Their strength varied with land-use objectives and regional context. Biodiversity loss explained indirect effects in a region of intermediate productivity and was most damaging when land-use objectives favoured supporting and cultural services. In contrast, functional composition shifts, towards fast-growing plant species, strongly increased provisioning services in more inherently unproductive grasslands.
KW  - Biodiversity-ecosystem functioning
KW  - ecosystem services
KW  - global change
KW  - land use
KW  - multifunctionality
Y1  - 2015
U6  - https://doi.org/10.1111/ele.12469
SN  - 1461-023X
SN  - 1461-0248
VL  - 18
IS  - 8
SP  - 834
EP  - 843
PB  - Wiley-Blackwell
CY  - Hoboken
ER  - 
TY  - JOUR
A1  - Quirico, E.
A1  - Moroz, Liubov V.
A1  - Schmitt, B.
A1  - Arnold, Gabriele
A1  - Faure, M.
A1  - Beck, P.
A1  - Bonal, L.
A1  - Ciarniello, M.
A1  - Capaccioni, F.
A1  - Filacchione, G.
A1  - Erard, S.
A1  - Leyrat, C.
A1  - Bockelee-Morvan, D.
A1  - Zinzi, A.
A1  - Palomba, E.
A1  - Drossart, P.
A1  - Tosi, F.
A1  - Capria, M. T.
A1  - De Sanctis, M. C.
A1  - Raponi, A.
A1  - Fonti, S.
A1  - Mancarella, F.
A1  - Orofino, V.
A1  - Barucci, A.
A1  - Blecka, M. I.
A1  - Carlson, R.
A1  - Despan, D.
A1  - Faure, A.
A1  - Fornasier, S.
A1  - Gudipati, M. S.
A1  - Longobardo, A.
A1  - Markus, K.
A1  - Mennella, V.
A1  - Merlin, F.
A1  - Piccioni, G.
A1  - Rousseau, B.
A1  - Taylor, F.
T1  - Refractory and semi-volatile organics at the surface of comet 67P/Churyumov-Gerasimenko: Insights from the VIRTIS/Rosetta imaging spectrometer
JF  - Icarus : international journal of solar system studies
N2  - The VIRTIS (Visible, Infrared and Thermal Imaging Spectrometer) instrument aboard the Rosetta spacecraft has performed extensive spectral mapping of the surface of comet 67P/Churyumov-Gerasimenko in the range 0.3-5 mu m. The reflectance spectra collected across the surface display a low reflectance factor over the whole spectral range, two spectral slopes in the visible and near-infrared ranges and a broad absorption band centered at 3.2 mu m. The first two of these characteristics are typical of dark small bodies of the Solar System and are difficult to interpret in terms of composition. Moreover, solar wind irradiation may modify the structure and composition of surface materials and there is no unequivocal interpretation of these spectra devoid of vibrational bands. To circumvent these problems, we consider the composition of cometary grains analyzed in the laboratory to constrain the nature of the cometary materials and consider results on surface rejuvenation and solar wind processing provided by the OSIRIS and ROSINA instruments, respectively. Our results lead to five main conclusions: (i) The low albedo of comet 67P/CG is accounted for by a dark refractory polyaromatic carbonaceous component mixed with opaque minerals. VIRTIS data do not provide direct insights into the nature of these opaque minerals. However, according to the composition of cometary grains analyzed in the laboratory, we infer that they consist of Fe-Ni alloys and FeS sulfides. (ii) A semi-volatile component, consisting of a complex mix of low weight molecular species not volatilized at T similar to 220 K, is likely a major carrier of the 3.2 p.m band. Water ice contributes significantly to this feature in the neck region but not in other regions of the comet. COOH in carboxylic acids is the only chemical group that encompasses the broad width of this feature. It appears as a highly plausible candidate along with the NH4+ ion. (iii) Photolytic/thermal residues, produced in the laboratory from interstellar ice analogs, are potentially good spectral analogs. (iv) No hydrated minerals were identified and our data support the lack of genetic links with the CI, CR and CM primitive chondrites. This concerns in particular the Orgueil chondrite, previously suspected to have been of cometary origin. (v) The comparison between fresh and aged terrains revealed no effect of solar wind irradiation on the 3.2 mu m band. This is consistent with the presence of efficient resurfacing processes such as dust transport from the interior to the surface, as revealed by the OSIRIS camera. (C) 2016 Elsevier Inc. All rights reserved.
KW  - Comets
KW  - Organic chemistry
KW  - Infrared observations
KW  - Meteorites
KW  - Spectrophotometry
Y1  - 2016
U6  - https://doi.org/10.1016/j.icarus.2016.02.028
SN  - 0019-1035
SN  - 1090-2643
VL  - 272
SP  - 32
EP  - 47
PB  - Elsevier
CY  - San Diego
ER  - 
TY  - JOUR
A1  - Toy, Virginia Gail
A1  - Sutherland, Rupert
A1  - Townend, John
A1  - Allen, Michael J.
A1  - Becroft, Leeza
A1  - Boles, Austin
A1  - Boulton, Carolyn
A1  - Carpenter, Brett
A1  - Cooper, Alan
A1  - Cox, Simon C.
A1  - Daube, Christopher
A1  - Faulkner, D. R.
A1  - Halfpenny, Angela
A1  - Kato, Naoki
A1  - Keys, Stephen
A1  - Kirilova, Martina
A1  - Kometani, Yusuke
A1  - Little, Timothy
A1  - Mariani, Elisabetta
A1  - Melosh, Benjamin
A1  - Menzies, Catriona D.
A1  - Morales, Luiz
A1  - Morgan, Chance
A1  - Mori, Hiroshi
A1  - Niemeijer, Andre
A1  - Norris, Richard
A1  - Prior, David
A1  - Sauer, Katrina
A1  - Schleicher, Anja Maria
A1  - Shigematsu, Norio
A1  - Teagle, Damon A. H.
A1  - Tobin, Harold
A1  - Valdez, Robert
A1  - Williams, Jack
A1  - Yeo, Samantha
A1  - Baratin, Laura-May
A1  - Barth, Nicolas
A1  - Benson, Adrian
A1  - Boese, Carolin
A1  - Célérier, Bernard
A1  - Chamberlain, Calum J.
A1  - Conze, Ronald
A1  - Coussens, Jamie
A1  - Craw, Lisa
A1  - Doan, Mai-Linh
A1  - Eccles, Jennifer
A1  - Grieve, Jason
A1  - Grochowski, Julia
A1  - Gulley, Anton
A1  - Howarth, Jamie
A1  - Jacobs, Katrina
A1  - Janku-Capova, Lucie
A1  - Jeppson, Tamara
A1  - Langridge, Robert
A1  - Mallyon, Deirdre
A1  - Marx, Ray
A1  - Massiot, Cécile
A1  - Mathewson, Loren
A1  - Moore, Josephine
A1  - Nishikawa, Osamu
A1  - Pooley, Brent
A1  - Pyne, Alex
A1  - Savage, Martha K.
A1  - Schmitt, Doug
A1  - Taylor-Offord, Sam
A1  - Upton, Phaedra
A1  - Weaver, Konrad C.
A1  - Wiersberg, Thomas
A1  - Zimmer, Martin
T1  - Bedrock geology of DFDP-2B, central Alpine Fault, New Zealand
JF  - New Zealand journal of geology and geophysics : an international journal of the geoscience of New Zealand, the Pacific Rim, and Antarctica ; NZJG
N2  - During the second phase of the Alpine Fault, Deep Fault Drilling Project (DFDP) in the Whataroa River, South Westland, New Zealand, bedrock was encountered in the DFDP-2B borehole from 238.5–893.2 m Measured Depth (MD). Continuous sampling and meso- to microscale characterisation of whole rock cuttings established that, in sequence, the borehole sampled amphibolite facies, Torlesse Composite Terrane-derived schists, protomylonites and mylonites, terminating 200–400 m above an Alpine Fault Principal Slip Zone (PSZ) with a maximum dip of 62°. The most diagnostic structural features of increasing PSZ proximity were the occurrence of shear bands and reduction in mean quartz grain sizes. A change in composition to greater mica:quartz + feldspar, most markedly below c. 700 m MD, is inferred to result from either heterogeneous sampling or a change in lithology related to alteration. Major oxide variations suggest the fault-proximal Alpine Fault alteration zone, as previously defined in DFDP-1 core, was not sampled.
KW  - Alpine Fault
KW  - New Zealand
KW  - scientific drilling
KW  - mylonite
KW  - cataclasite
Y1  - 2017
U6  - https://doi.org/10.1080/00288306.2017.1375533
SN  - 0028-8306
SN  - 1175-8791
VL  - 60
IS  - 4
SP  - 497
EP  - 518
PB  - Taylor & Francis
CY  - Abingdon
ER  - 
TY  - JOUR
A1  - Soliveres, Santiago
A1  - Manning, Peter
A1  - Prati, Daniel
A1  - Gossner, Martin M.
A1  - Alt, Fabian
A1  - Arndt, Hartmut
A1  - Baumgartner, Vanessa
A1  - Binkenstein, Julia
A1  - Birkhofer, Klaus
A1  - Blaser, Stefan
A1  - Bluethgen, Nico
A1  - Boch, Steffen
A1  - Boehm, Stefan
A1  - Boerschig, Carmen
A1  - Buscot, Francois
A1  - Diekoetter, Tim
A1  - Heinze, Johannes
A1  - Hoelzel, Norbert
A1  - Jung, Kirsten
A1  - Klaus, Valentin H.
A1  - Klein, Alexandra-Maria
A1  - Kleinebecker, Till
A1  - Klemmer, Sandra
A1  - Krauss, Jochen
A1  - Lange, Markus
A1  - Morris, E. Kathryn
A1  - Mueller, Joerg
A1  - Oelmann, Yvonne
A1  - Overmann, Jörg
A1  - Pasalic, Esther
A1  - Renner, Swen C.
A1  - Rillig, Matthias C.
A1  - Schaefer, H. Martin
A1  - Schloter, Michael
A1  - Schmitt, Barbara
A1  - Schoening, Ingo
A1  - Schrumpf, Marion
A1  - Sikorski, Johannes
A1  - Socher, Stephanie A.
A1  - Solly, Emily F.
A1  - Sonnemann, Ilja
A1  - Sorkau, Elisabeth
A1  - Steckel, Juliane
A1  - Steffan-Dewenter, Ingolf
A1  - Stempfhuber, Barbara
A1  - Tschapka, Marco
A1  - Tuerke, Manfred
A1  - Venter, Paul
A1  - Weiner, Christiane N.
A1  - Weisser, Wolfgang W.
A1  - Werner, Michael
A1  - Westphal, Catrin
A1  - Wilcke, Wolfgang
A1  - Wolters, Volkmar
A1  - Wubet, Tesfaye
A1  - Wurst, Susanne
A1  - Fischer, Markus
A1  - Allan, Eric
T1  - Locally rare species influence grassland ecosystem multifunctionality
JF  - Philosophical transactions of the Royal Society of London : B, Biological sciences
N2  - Species diversity promotes the delivery of multiple ecosystem functions (multifunctionality). However, the relative functional importance of rare and common species in driving the biodiversity multifunctionality relationship remains unknown. We studied the relationship between the diversity of rare and common species (according to their local abundances and across nine different trophic groups), and multifunctionality indices derived from 14 ecosystem functions on 150 grasslands across a land use intensity (LUI) gradient. The diversity of above- and below-ground rare species had opposite effects, with rare above-ground species being associated with high levels of multifunctionality, probably because their effects on different functions did not trade off against each other. Conversely, common species were only related to average, not high, levels of multifunctionality, and their functional effects declined with LUI. Apart from the community level effects of diversity, we found significant positive associations between the abundance of individual species and multifunctionality in 6% of the species tested. Species specific functional effects were best predicted by their response to LUI: species that declined in abundance with land use intensification were those associated with higher levels of multifunctionality. Our results highlight the importance of rare species for ecosystem multifunctionality and help guiding future conservation priorities.
KW  - biodiversity
KW  - common species
KW  - ecosystem function
KW  - identity hypothesis
KW  - land use
KW  - multitrophic
Y1  - 2016
U6  - https://doi.org/10.1098/rstb.2015.0269
SN  - 0962-8436
SN  - 1471-2970
VL  - 371
SP  - 3175
EP  - 3185
PB  - Royal Society
CY  - London
ER  - 
TY  - JOUR
A1  - Robrade, Jan
A1  - Oskinova, Lida
A1  - Schmitt, J. H. M. M.
A1  - Leto, Paolo
A1  - Trigilio, C.
T1  - Outstanding X-ray emission from the stellar radio pulsar CU Virginis
JF  - Astronomy and astrophysics : an international weekly journal
N2  - Context. Among the intermediate-mass magnetic chemically peculiar (MCP) stars, CU Vir is one of the most intriguing objects. Its 100% circularly polarized beams of radio emission sweep the Earth as the star rotates, thereby making this strongly magnetic star the prototype of a class of nondegenerate stellar radio pulsars. While CU Vir is well studied in radio, its high-energy properties are not known. Yet, X-ray emission is expected from stellar magnetospheres and confined stellar winds. Aims. Using X-ray data we aim to test CU Vir for intrinsic X-ray emission and investigate mechanisms responsible for its generation. Methods. We present X-ray observations performed with XMM-Newton and Chandra and study obtained X-ray images, light curves, and spectra. Basic X-ray properties are derived from spectral modelling and are compared with model predictions. In this context we investigate potential thermal and nonthermal X-ray emission scenarios. Results. We detect an X-ray source at the position of CU Vir. With LX approximate to 3 x 10(28) erg s(-1) it is moderately X-ray bright, but the spectrum is extremely hard compared to other Ap stars. Spectral modelling requires multi-component models with predominant hot plasma at temperatures of about T-X = 25MK or, alternatively, a nonthermal spectral component. Both types of model provide a virtually equivalent description of the X-ray spectra. The Chandra observation was performed six years later than those by XMM-Newton, yet the source has similar X-ray flux and spectrum, suggesting a steady and persistent X-ray emission. This is further confirmed by the X-ray light curves that show only mild X-ray variability. Conclusions. CU Vir is also an exceptional star at X-ray energies. To explain its full X-ray properties, a generating mechanism beyond standard explanations, like the presence of a low-mass companion or magnetically confined wind-shocks, is required. Magnetospheric activity might be present or, as proposed for fast-rotating strongly magnetic Bp stars, the X-ray emission of CU Vir is predominantly auroral in nature.
KW  - individual: CU Vir
KW  - stars: activity
KW  - stars: chemically peculiar
KW  - stars: magnetic field
KW  - X-rays: stars
Y1  - 2018
U6  - https://doi.org/10.1051/0004-6361/201833492
SN  - 1432-0746
VL  - 619
PB  - EDP Sciences
CY  - Les Ulis
ER  - 
TY  - JOUR
A1  - Rousseau, Batiste
A1  - Erard, Stéphane
A1  - Beck, P.
A1  - Quirico, Eric
A1  - Schmitt, B.
A1  - Brissaud, O.
A1  - Montes-Hernandez, G.
A1  - Capaccioni, F.
A1  - Filacchione, Gianrico
A1  - Bockelee-Morvan, Dominique
A1  - Leyrat, C.
A1  - Ciarniello, M.
A1  - Raponi, Andrea
A1  - Kappel, David
A1  - Arnold, G.
A1  - Moroz, L. V.
A1  - Palomba, Ernesto
A1  - Tosi, Federico
T1  - Laboratory simulations of the Vis-NIR spectra of comet 67P using sub-mu m sized cosmochemical analogues
JF  - Icarus : international journal of solar system studies
N2  - Laboratory spectral measurements of relevant analogue materials were performed in the framework of the Rosetta mission in order to explain the surface spectral properties of comet 67P. Fine powders of coal, iron sulphides, silicates and their mixtures were prepared and their spectra measured in the Vis-IR range. These spectra are compared to a reference spectrum of 67P nucleus obtained with the VIRTIS/Rosetta instrument up to 2.7 mu m, excluding the organics band centred at 3.2 mu m. The species used are known to be chemical analogues for cometary materials which could be present at the surface of 67P. Grain sizes of the powders range from tens of nanometres to hundreds of micrometres. Some of the mixtures studied here actually reach the very low reflectance level observed by VIRTIS on 67P. The best match is provided by a mixture of sub-micron coal, pyrrhotite, and silicates. Grain sizes are in agreement with the sizes of the dust particles detected by the GIADA, MIDAS and COSIMA instruments on board Rosetta. The coal used in the experiment is responsible for the spectral slope in the visible and infrared ranges. Pyrrhotite, which is strongly absorbing, is responsible for the low albedo observed in the NIR. The darkest components dominate the spectra, especially within intimate mixtures. Depending on sample preparation, pyrrhotite can coat the coal and silicate aggregates. Such coating effects can affect the spectra as much as particle size. In contrast, silicates seem to play a minor role. (c) 2017 Elsevier Inc. All rights reserved.
KW  - Comets
KW  - Comets nucleus
KW  - Comets composition
KW  - Spectroscopy
KW  - Experimental techniques
Y1  - 2018
U6  - https://doi.org/10.1016/j.icarus.2017.10.015
SN  - 0019-1035
SN  - 1090-2643
VL  - 306
SP  - 306
EP  - 318
PB  - Elsevier
CY  - San Diego
ER  - 
TY  - JOUR
A1  - Brunstein, Joachim Clemens
A1  - Schmitt, C. H.
T1  - Assessing individual differences in achievement motivation with the Implicit Association Test
N2  - The authors examined the validity of an Implicit Association Test (Greenwald, McGhee, & Schwartz, 1998) for assessing individual differences in achievement tendencies. Eighty-eight students completed an IAT and explicit self- ratings of achievement orientation, and were then administered a mental concentration test that they performed either in the presence or in the absence of achievement-related feedback. Implicit and explicit measures of achievement orientation were uncorrelated. Under feedback, the IAT uniquely predicted students' test performance but failed to predict their self-reported task enjoyment. Conversely, explicit self-ratings were unrelated to test performance but uniquely related to subjective accounts of task enjoyment. Without feedback, individual differences in both performance and enjoyment were independent of differences in either of the two achievement orientation measures. (C) 2004 Elsevier Inc. All rights reserved
Y1  - 2004
SN  - 0092-6566
ER  - 
TY  - JOUR
A1  - Rade-Kukic, Koralja
A1  - Schmitt, C.
A1  - Rawel, Harshadrai Manilal
T1  - Formation of conjugates between beta-lactoglobulin and allyl isothiocyanate effect on protein heat aggregation, foaming and emulsifying properties
JF  - Food hydrocolloids
N2  - Whey proteins are widely used food ingredients due to their nutritional and functional properties (gelling, emulsifying, foaming). Owning to their structure (free thiol group, lysine residues, hydrophobic pocket), they can also be used as carriers for bioactives. In this study, conjugates between beta-lactoglobulin (beta-lg), and a bioactive metabolite from Brassicaceae vegetables, allyl isothiocyanate (AITC) were formed. Heat aggregation behavior (85 degrees C, 15 min), foaming and emulsifying properties of conjugates, at pH 4.0 and 7.1, were evaluated.
 Conjugates were formed by incubating beta-lg (0.5 mM) with AITC (0.05-20 mM) in water at pH 8.5 and room temperature. AITC primarily reacted with beta-lg's free thiol group (K-D = 0.2 +/- 0.1 mM) and thereafter with its amino groups (K-D 10.8 +/- 3.4 mM). AITC binding destabilized secondary and tertiary structure of beta-lg at pH 7.1, whereas induced molten globule conformation at pH 4.0. Conjugation reduced the heat aggregation of beta-lg at pH 7.1, while promoting it at pH 4.0. Conjugates adsorbed faster to air/water and oil/water interfaces at pH 4.0 than at pH 7.1. After 30 min, air/water surface tension was lower at pH 4.0 (47 mN m(-1)) than at pH 7.1 (57 mN m(-1)), while the surface tension of the oil/water interface was 8 mN m(-1) at both pHs. Foams produced with beta-lg-AITC conjugates at pH 4.0 exhibited higher volume and liquid stabilities compared to foams obtained at pH 7.1. Emulsions formed with conjugates at both pHs were destabilized by creaming due to flocculation, but coalescence was prevented. This study revealed that whey protein could potentially be used for the delivery of isothiocyanates in the form of foam or emulsion-based products.
KW  - beta-Lactoglobulin
KW  - Allyl isothiocyanate
KW  - Molecular structure
KW  - Heat aggregation
KW  - Foaming properties
KW  - Emulsifying properties
Y1  - 2011
U6  - https://doi.org/10.1016/j.foodhyd.2010.08.018
SN  - 0268-005X
VL  - 25
IS  - 4
SP  - 694
EP  - 706
PB  - Elsevier
CY  - Oxford
ER  - 
TY  - JOUR
A1  - Metz, Anna-Marie
A1  - Rothe, Heinz-Jürgen
A1  - Schmitt, C. H
T1  - Arbeitsbedingte psychische Belastungen - Analye, Bewertung und Intervention
Y1  - 1999
ER  - 
TY  - JOUR
A1  - Vaz da Cruz, Vinicius
A1  - Ertan, Emelie
A1  - Couto, Rafael C.
A1  - Eckert, Sebastian
A1  - Fondell, Mattis
A1  - Dantz, Marcus
A1  - Kennedy, Brian
A1  - Schmitt, Thorsten
A1  - Pietzsch, Annette
A1  - Guimaraes, Freddy F.
A1  - Ågren, Hans
A1  - Odelius, Michael
A1  - Föhlisch, Alexander
A1  - Kimberg, Victor
T1  - A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering
JF  - Physical chemistry, chemical physics : a journal of European Chemical Societies
N2  - In this combined theoretical and experimental study we report a full analysis of the resonant inelastic X-ray scattering (RIXS) spectra of H2O, D2O and HDO. We demonstrate that electronically-elastic RIXS has an inherent capability to map the potential energy surface and to perform vibrational analysis of the electronic ground state in multimode systems. We show that the control and selection of vibrational excitation can be performed by tuning the X-ray frequency across core-excited molecular bands and that this is clearly reflected in the RIXS spectra. Using high level ab initio electronic structure and quantum nuclear wave packet calculations together with high resolution RIXS measurements, we discuss in detail the mode coupling, mode localization and anharmonicity in the studied systems.
Y1  - 2017
U6  - https://doi.org/10.1039/c7cp01215b
SN  - 1463-9076
SN  - 1463-9084
VL  - 19
SP  - 19573
EP  - 19589
PB  - Royal Society of Chemistry
CY  - Cambridge
ER  - 
TY  - JOUR
A1  - Vaz da Cruz, Vinicius
A1  - Eckert, Sebastian
A1  - Iannuzzi, Marcella
A1  - Ertan, Emelie
A1  - Pietzsch, Annette
A1  - Couto, Rafael C.
A1  - Niskanen, Johannes
A1  - Fondell, Mattis
A1  - Dantz, Marcus
A1  - Schmitt, Thorsten
A1  - Lu, Xingye
A1  - McNally, Daniel
A1  - Jay, Raphael Martin
A1  - Kimberg, Victor
A1  - Föhlisch, Alexander
A1  - Odelius, Michael
T1  - Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering
JF  - Nature Communications
N2  - Local probes of the electronic ground state are essential for understanding hydrogen bonding in aqueous environments. When tuned to the dissociative core-excited state at the O1s pre-edge of water, resonant inelastic X-ray scattering back to the electronic ground state exhibits a long vibrational progression due to ultrafast nuclear dynamics. We show how the coherent evolution of the OH bonds around the core-excited oxygen provides access to high vibrational levels in liquid water. The OH bonds stretch into the long-range part of the potential energy curve, which makes the X-ray probe more sensitive than infra-red spectroscopy to the local environment. We exploit this property to effectively probe hydrogen bond strength via the distribution of intramolecular OH potentials derived from measurements. In contrast, the dynamical splitting in the spectral feature of the lowest valence-excited state arises from the short-range part of the OH potential curve and is rather insensitive to hydrogen bonding.
Y1  - 2019
U6  - https://doi.org/10.1038/s41467-019-08979-4
SN  - 2041-1723
VL  - 10
PB  - Nature Publ. Group
CY  - London
ER  - 
TY  - JOUR
A1  - Eckert, Sebastian
A1  - Vaz da Cruz, Vinicius
A1  - Ertan, Emelie
A1  - Ignatova, Nina
A1  - Polyutov, Sergey
A1  - Couto, Rafael C.
A1  - Fondell, Mattis
A1  - Dantz, Marcus
A1  - Kennedy, Brian
A1  - Schmitt, Thorsten
A1  - Pietzsch, Annette
A1  - Odelius, Michael
A1  - Föhlisch, Alexander
T1  - One-dimensional cuts through multidimensional potential-energy surfaces by tunable x rays
JF  - Physical review : A, Atomic, molecular, and optical physics
N2  - The concept of the potential-energy surface (PES) and directional reaction coordinates is the backbone of our description of chemical reaction mechanisms. Although the eigenenergies of the nuclear Hamiltonian uniquely link a PES to its spectrum, this information is in general experimentally inaccessible in large polyatomic systems. This is due to (near) degenerate rovibrational levels across the parameter space of all degrees of freedom, which effectively forms a pseudospectrum given by the centers of gravity of groups of close-lying vibrational levels. We show here that resonant inelastic x-ray scattering (RIXS) constitutes an ideal probe for revealing one-dimensional cuts through the ground-state PES of molecular systems, even far away from the equilibrium geometry, where the independent-mode picture is broken. We strictly link the center of gravity of close-lying vibrational peaks in RIXS to a pseudospectrum which is shown to coincide with the eigenvalues of an effective one-dimensional Hamiltonian along the propagation coordinate of the core-excited wave packet. This concept, combined with directional and site selectivity of the core-excited states, allows us to experimentally extract cuts through the ground-state PES along three complementary directions for the showcase H2O molecule.
Y1  - 2018
U6  - https://doi.org/10.1103/PhysRevA.97.053410
SN  - 2469-9926
SN  - 2469-9934
VL  - 97
IS  - 5
PB  - American Physical Society
CY  - College Park
ER  - 
TY  - JOUR
A1  - Ertan, Emelie
A1  - Savchenko, Viktoriia
A1  - Ignatova, Nina
A1  - Vaz da Cruz, Vinicius
A1  - Couto, Rafael C.
A1  - Eckert, Sebastian
A1  - Fondell, Mattis
A1  - Dantz, Marcus
A1  - Kennedy, Brian
A1  - Schmitt, Thorsten
A1  - Pietzsch, Annette
A1  - Föhlisch, Alexander
A1  - Odelius, Michael
A1  - Kimberg, Victor
T1  - Ultrafast dissociation features in RIXS spectra of the water molecule
JF  - Physical chemistry, chemical physics : a journal of European Chemical Societies
N2  - In this combined theoretical and experimental study we report on an analysis of the resonant inelastic X-ray scattering (RIXS) spectra of gas phase water via the lowest dissociative core-excited state |1s−1O4a11〉. We focus on the spectral feature near the dissociation limit of the electronic ground state. We show that the narrow atomic-like peak consists of the overlapping contribution from the RIXS channels back to the ground state and to the first valence excited state |1b−114a11〉 of the molecule. The spectral feature has signatures of ultrafast dissociation (UFD) in the core-excited state, as we show by means of ab initio calculations and time-dependent nuclear wave packet simulations. We show that the electronically elastic RIXS channel gives substantial contribution to the atomic-like resonance due to the strong bond length dependence of the magnitude and orientation of the transition dipole moment. By studying the RIXS for an excitation energy scan over the core-excited state resonance, we can understand and single out the molecular and atomic-like contributions in the decay to the lowest valence-excited state. Our study is complemented by a theoretical discussion of RIXS in the case of isotopically substituted water (HDO and D2O) where the nuclear dynamics is significantly affected by the heavier fragments' mass.
Y1  - 2018
U6  - https://doi.org/10.1039/c8cp01807c
SN  - 1463-9076
SN  - 1463-9084
VL  - 20
IS  - 21
SP  - 14384
EP  - 14397
PB  - Royal Society of Chemistry
CY  - Cambridge
ER  - 
TY  - JOUR
A1  - Couto, Rafael C.
A1  - Cruz, Vinicius V.
A1  - Ertan, Emelie
A1  - Eckert, Sebastian
A1  - Fondell, Mattis
A1  - Dantz, Marcus
A1  - Kennedy, Brian
A1  - Schmitt, Thorsten
A1  - Pietzsch, Annette
A1  - Guimaraes, Freddy F.
A1  - Agren, Hans
A1  - Odelius, Michael
A1  - Kimberg, Victor
A1  - Föhlisch, Alexander
T1  - Selective gating to vibrational modes through resonant X-ray scattering
JF  - Nature Communications
N2  - The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets created by X-ray excitation to different core-excited potential energy surfaces (PESs) will act as spatial gates to selectively probe the particular ground-state vibrational modes and, hence, the PES along these modes. We demonstrate this principle by combining ultra-high resolution RIXS measurements for gas-phase water with state-of-the-art simulations.
Y1  - 2017
U6  - https://doi.org/10.1038/ncomms14165
SN  - 2041-1723
VL  - 8
PB  - Nature Publ. Group
CY  - London
ER  - 
TY  - GEN
A1  - Couto, Rafael C.
A1  - Cruz, Vinicius V.
A1  - Ertan, Emelie
A1  - Eckert, Sebastian
A1  - Fondell, Mattis
A1  - Dantz, Marcus
A1  - Kennedy, Brian
A1  - Schmitt, Thorsten
A1  - Pietzsch, Annette
A1  - Guimarães, Freddy F.
A1  - Ågren, Hans
A1  - Gel’mukhanov, Faris
A1  - Odelius, Michael
A1  - Kimberg, Victor
A1  - Föhlisch, Alexander
T1  - Selective gating to vibrational modes through resonant X-ray scattering
T2  - Postprints der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe
N2  - The dynamics of fragmentation and vibration of molecular systems with a large number of coupled degrees of freedom are key aspects for understanding chemical reactivity and properties. Here we present a resonant inelastic X-ray scattering (RIXS) study to show how it is possible to break down such a complex multidimensional problem into elementary components. Local multimode nuclear wave packets created by X-ray excitation to different core-excited potential energy surfaces (PESs) will act as spatial gates to selectively probe the particular ground-state vibrational modes and, hence, the PES along these modes. We demonstrate this principle by combining ultra-high resolution RIXS measurements for gas-phase water with state-of-the-art simulations.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 1124 
KW  - potential-energy surface
KW  - raman-scattering
KW  - water-vapor
KW  - spectroscopy
KW  - chemistry
KW  - molecule
KW  - spectrum
KW  - CM(-1)
KW  - states
KW  - NM
Y1  - 2021
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-436926
SN  - 1866-8372
IS  - 1124
ER  - 
TY  - GEN
A1  - Vaz da Cruz, Vinicius
A1  - Ertan, Emelie
A1  - Couto, Rafael C.
A1  - Eckert, Sebastian
A1  - Fondell, Mattis
A1  - Dantz, Marcus
A1  - Kennedy, Brian
A1  - Schmitt, Thorsten
A1  - Pietzsch, Annette
A1  - Guimarães, Freddy  F.
A1  - Ågren, Hans
A1  - Gel'mukhanov, Faris
A1  - Odelius, Michael
A1  - Föhlisch, Alexander
A1  - Kimberg, Victor
T1  - A study of the water molecule using frequency control over nuclear dynamics in resonant X-ray scattering
T2  - Postprints der Universität Potsdam Mathematisch-Naturwissenschaftliche Reihe
N2  - In this combined theoretical and experimental study we report a full analysis of the resonant inelastic X-ray scattering (RIXS) spectra of H2O, D2O and HDO. We demonstrate that electronically-elastic RIXS has an inherent capability to map the potential energy surface and to perform vibrational analysis of the electronic ground state in multimode systems. We show that the control and selection of vibrational excitation can be performed by tuning the X-ray frequency across core-excited molecular bands and that this is clearly reflected in the RIXS spectra. Using high level ab initio electronic structure and quantum nuclear wave packet calculations together with high resolution RIXS measurements, we discuss in detail the mode coupling, mode localization and anharmonicity in the studied systems.
T3  - Zweitveröffentlichungen der Universität Potsdam : Mathematisch-Naturwissenschaftliche Reihe - 781 
KW  - raman-scattering
KW  - vibrational structure
KW  - fast dissociation
KW  - auger spectrum
KW  - liquid water
KW  - spectroscopy
KW  - emission
KW  - collapse
KW  - states
KW  - vapor
Y1  - 2019
U6  - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:kobv:517-opus4-436901
SN  - 1866-8372
IS  - 781
SP  - 19573
EP  - 19589
ER  - 
TY  - JOUR
A1  - del Papa, C.
A1  - Hongn, Fernando D.
A1  - Powell, J.
A1  - Payrola, P.
A1  - Do Campo, M.
A1  - Strecker, Manfred
A1  - Petrinovic, I.
A1  - Schmitt, A. K.
A1  - Pereyra, R.
T1  - Middle Eocene-Oligocene broken-foreland evolution in the Andean
 Calchaqui Valley, NW Argentina: insights from stratigraphic, structural
 and provenance studies
JF  - BASIN RESEARCH
N2  - Two end-member models have been proposed for the Paleogene Andean foreland: a simple W-E migrating foreland model and a broken-foreland model. We present new stratigraphic, sedimentological and structural data from the Paleogene Quebrada de los Colorados (QLC) Formation, in the Eastern Cordillera, with which to test these two different models. Basin-wide unconformities, growthstrata and changes in provenance indicate deposition of the QLC Formation in a tectonically active basin. Both west- and east-vergent structures, rooted in the basement, controlled the deposition and distribution of the QLC Formation from the Middle Eocene to the Early Miocene. The provenance analysis indicates that the main source areas were basement blocks, like the Paleozoic Oire Eruptive Complex, uplifted during Paleogene shortening, and that delimits the eastern boundary of the present-day intraorogenic Puna plateau. A comparison of the QLC sedimentary basin-fill pattern with those of adjacent Paleogene basins in the Puna plateau and in the Santa Barbara System highlights the presence of discrete depozones. These reflect the early compartmentalization of the foreland, rather than a stepwise advance of the deformation front of a thrust belt. The early Tertiary foreland of the southern central Andes is represented by a ca. 250-km-wide area comprising several deformation zones (Arizaro, Macon, Copalayo and Calchaqui) in which doubly vergent or asymmetric structures, rooted in the basement, were generated. Hence, classical foreland model is difficult to apply in this Paleogene basin; and our data and interpretation agree with a broken-foreland model.
Y1  - 2013
U6  - https://doi.org/10.1111/bre.12018
SN  - 0950-091X
SN  - 1365-2117
VL  - 25
IS  - 5
SP  - 574
EP  - 593
PB  - WILEY-BLACKWELL
CY  - HOBOKEN
ER  - 
TY  - INPR
A1  - Asendorpf, Jens B.
A1  - Conner, Mark
A1  - De Fruyt, Filip
A1  - De Houwer, Jan
A1  - Denissen, Jaap J. A.
A1  - Fiedler, Klaus
A1  - Fiedler, Susann
A1  - Funder, David C.
A1  - Kliegl, Reinhold
A1  - Nosek, Brian A.
A1  - Perugini, Marco
A1  - Roberts, Brent W.
A1  - Schmitt, Manfred
A1  - Van Aken, Marcel A. G.
A1  - Weber, Hannelore
A1  - Wicherts, Jelte M.
T1  - Replication is more than hitting the lottery twice
T2  - European journal of personality
N2  - The main goal of our target article was to provide concrete recommendations for improving the replicability of research findings. Most of the comments focus on this point. In addition, a few comments were concerned with the distinction between replicability and generalizability and the role of theory in replication. We address all comments within the conceptual structure of the target article and hope to convince readers that replication in psychological science amounts to much more than hitting the lottery twice.
Y1  - 2013
SN  - 0890-2070
VL  - 27
IS  - 2
SP  - 138
EP  - 144
PB  - Wiley-Blackwell
CY  - Hoboken
ER  - 
TY  - JOUR
A1  - Asendorpf, Jens B.
A1  - Conner, Mark
A1  - De Fruyt, Filip
A1  - De Houwer, Jan
A1  - Denissen, Jaap J. A.
A1  - Fiedler, Klaus
A1  - Fiedler, Susann
A1  - Funder, David C.
A1  - Kliegl, Reinhold
A1  - Nosek, Brian A.
A1  - Perugini, Marco
A1  - Roberts, Brent W.
A1  - Schmitt, Manfred
A1  - vanAken, Marcel A. G.
A1  - Weber, Hannelore
A1  - Wicherts, Jelte M.
T1  - Recommendations for increasing replicability in psychology
JF  - European journal of personality
N2  - Replicability of findings is at the heart of any empirical science. The aim of this article is to move the current replicability debate in psychology towards concrete recommendations for improvement. We focus on research practices but also offer guidelines for reviewers, editors, journal management, teachers, granting institutions, and university promotion committees, highlighting some of the emerging and existing practical solutions that can facilitate implementation of these recommendations. The challenges for improving replicability in psychological science are systemic. Improvement can occur only if changes are made at many levels of practice, evaluation, and reward.
KW  - replicability
KW  - confirmation bias
KW  - publication bias
KW  - generalizability
KW  - research transparency
Y1  - 2013
U6  - https://doi.org/10.1002/per.1919
SN  - 0890-2070
VL  - 27
IS  - 2
SP  - 108
EP  - 119
PB  - Wiley-Blackwell
CY  - Hoboken
ER  -