Dokument-ID Dokumenttyp Verfasser/Autoren Herausgeber Haupttitel Abstract Auflage Verlagsort Verlag Erscheinungsjahr Seitenzahl Schriftenreihe Titel Schriftenreihe Bandzahl ISBN Quelle der Hochschulschrift Konferenzname Quelle:Titel Quelle:Jahrgang Quelle:Heftnummer Quelle:Erste Seite Quelle:Letzte Seite URN DOI Abteilungen OPUS4-39000 Wissenschaftlicher Artikel Xin, Hong; LaRue, Jerry; Oberg, Henrik; Beye, Martin; Turner, J. J.; Gladh, Jörgen; Ng, May L.; Sellberg, Jonas A.; Kaya, Sarp; Mercurio, G.; Hieke, F.; Nordlund, Dennis; Schlotter, William F.; Dakovski, Georgi L.; Minitti, Michael P.; Föhlisch, Alexander; Wolf, Martin; Wurth, Wilfried; Ogasawara, Hirohito; Norskov, Jens K.; Ostrom, Henrik; Pettersson, Lars G. M.; Nilsson, Anders; Abild-Pedersen, Frank Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations We show that coadsorbed oxygen atoms have a dramatic influence on the CO desorption dynamics from Ru(0001). In contrast to the precursor-mediated desorption mechanism on Ru(0001), the presence of surface oxygen modifies the electronic structure of Ru atoms such that CO desorption occurs predominantly via the direct pathway. This phenomenon is directly observed in an ultrafast pump-probe experiment using a soft x-ray free-electron laser to monitor the dynamic evolution of the valence electronic structure of the surface species. This is supported with the potential of mean force along the CO desorption path obtained from density-functional theory calculations. Charge density distribution and frozen-orbital analysis suggest that the oxygen-induced reduction of the Pauli repulsion, and consequent increase of the dative interaction between the CO 5 sigma and the charged Ru atom, is the electronic origin of the distinct desorption dynamics. Ab initio molecular dynamics simulations of CO desorption from Ru(0001) and oxygen-coadsorbed Ru(0001) provide further insights into the surface bond-breaking process. College Park American Physical Society 2015 6 Physical review letters 114 15 10.1103/PhysRevLett.114.156101 Institut für Physik und Astronomie OPUS4-38582 Wissenschaftlicher Artikel Oberg, H.; Gladh, Jörgen; Anniyev, Toyli; Beye, Martin; Coffee, Ryan; Föhlisch, Alexander; Katayama, T.; Kaya, Sarp; LaRue, Jerry; Mogelhoj, Andreas; Nordlund, Dennis; Ogasawara, Hirohito; Schlotter, William F.; Sellberg, Jonas A.; Sorgenfrei, Florian; Turner, Joshua J.; Wolf, Martin; Wurth, W.; Ostrom, Henrik; Nilsson, Anders; Norskov, Jens K.; Pettersson, Lars G. M. Optical laser-induced CO desorption from Ru(0001) monitored with a free-electron X-ray laser: DFT prediction and X-ray confirmation of a precursor state We present density functional theory modeling of time-resolved optical pump/X-ray spectroscopic probe data of CO desorption from Ru(0001). The BEEF van der Waals functional predicts a weakly bound state as a precursor to desorption. The optical pump leads to a near-instantaneous (<100 fs) increase of the electronic temperature to nearly 7000 K. The temperature evolution and energy transfer between electrons, substrate phonons and adsorbate is described by the two-temperature model and found to equilibrate on a timescale of a few picoseconds to an elevated local temperature of similar to 2000K. Estimating the free energy based on the computed potential of mean force along the desorption path, we find an entropic barrier to desorption (and by time-reversal also to adsorption). This entropic barrier separates the chemisorbed and precursor states, and becomes significant at the elevated temperature of the experiment (similar to 1.4 eV at 2000 K). Experimental pump-probe X-ray absorption/X-ray emission spectroscopy indicates population of a precursor state to desorption upon laser-excitation of the system (Dell'Angela et al., 2013). Computing spectra along the desorption path confirms the picture of a weakly bound transient state arising from ultrafast heating of the metal substrate. (C) 2015 Elsevier B.V. All rights reserved. Amsterdam Elsevier 2015 9 Surface science 640 80 88 10.1016/j.susc.2015.03.011 Institut für Physik und Astronomie OPUS4-39097 Wissenschaftlicher Artikel Dell'Angela, Martina; Anniyev, Toyli; Beye, Martin; Coffee, Ryan; Föhlisch, Alexander; Gladh, Jörgen; Kaya, Sarp; Katayama, Tetsuo; Krupin, Oleg; Nilsson, Anders; Nordlund, Dennis; Schlotter, William F.; Sellberg, Jonas A.; Sorgenfrei, Florian; Turner, Joshua J.; ÖstrÖm, Henrik; Ogasawara, Hirohito; Wolf, Martin; Wurth, Wilfried Vacuum space charge effects in sub-picosecond soft X-ray photoemission on a molecular adsorbate layer Vacuum space charge induced kinetic energy shifts of O 1s and Ru 3d core levels in femtosecond soft X-ray photoemission spectra (PES) have been studied at a free electron laser (FEL) for an oxygen layer on Ru(0001). We fully reproduced the measurements by simulating the in-vacuum expansion of the photoelectrons and demonstrate the space charge contribution of the high-order harmonics in the FEL beam. Employing the same analysis for 400 nm pump-X-ray probe PES, we can disentangle the delay dependent Ru 3d energy shifts into effects induced by space charge and by lattice heating from the femtosecond pump pulse. (C) 2015 Author(s). Melville American Institute of Physics 2015 10 Structural dynamics 2 2 10.1063/1.4914892 Institut für Physik und Astronomie OPUS4-38667 Wissenschaftlicher Artikel Aarts, Alexander A.; Anderson, Joanna E.; Anderson, Christopher J.; Attridge, Peter R.; Attwood, Angela; Axt, Jordan; Babel, Molly; Bahnik, Stepan; Baranski, Erica; Barnett-Cowan, Michael; Bartmess, Elizabeth; Beer, Jennifer; Bell, Raoul; Bentley, Heather; Beyan, Leah; Binion, Grace; Borsboom, Denny; Bosch, Annick; Bosco, Frank A.; Bowman, Sara D.; Brandt, Mark J.; Braswell, Erin; Brohmer, Hilmar; Brown, Benjamin T.; Brown, Kristina; Bruening, Jovita; Calhoun-Sauls, Ann; Callahan, Shannon P.; Chagnon, Elizabeth; Chandler, Jesse; Chartier, Christopher R.; Cheung, Felix; Christopherson, Cody D.; Cillessen, Linda; Clay, Russ; Cleary, Hayley; Cloud, Mark D.; Cohn, Michael; Cohoon, Johanna; Columbus, Simon; Cordes, Andreas; Costantini, Giulio; Alvarez, Leslie D. Cramblet; Cremata, Ed; Crusius, Jan; DeCoster, Jamie; DeGaetano, Michelle A.; Della Penna, Nicolas; den Bezemer, Bobby; Deserno, Marie K.; Devitt, Olivia; Dewitte, Laura; Dobolyi, David G.; Dodson, Geneva T.; Donnellan, M. Brent; Donohue, Ryan; Dore, Rebecca A.; Dorrough, Angela; Dreber, Anna; Dugas, Michelle; Dunn, Elizabeth W.; Easey, Kayleigh; Eboigbe, Sylvia; Eggleston, Casey; Embley, Jo; Epskamp, Sacha; Errington, Timothy M.; Estel, Vivien; Farach, Frank J.; Feather, Jenelle; Fedor, Anna; Fernandez-Castilla, Belen; Fiedler, Susann; Field, James G.; Fitneva, Stanka A.; Flagan, Taru; Forest, Amanda L.; Forsell, Eskil; Foster, Joshua D.; Frank, Michael C.; Frazier, Rebecca S.; Fuchs, Heather; Gable, Philip; Galak, Jeff; Galliani, Elisa Maria; Gampa, Anup; Garcia, Sara; Gazarian, Douglas; Gilbert, Elizabeth; Giner-Sorolla, Roger; Glöckner, Andreas; Göllner, Lars; Goh, Jin X.; Goldberg, Rebecca; Goodbourn, Patrick T.; Gordon-McKeon, Shauna; Gorges, Bryan; Gorges, Jessie; Goss, Justin; Graham, Jesse; Grange, James A.; Gray, Jeremy; Hartgerink, Chris; Hartshorne, Joshua; Hasselman, Fred; Hayes, Timothy; Heikensten, Emma; Henninger, Felix; Hodsoll, John; Holubar, Taylor; Hoogendoorn, Gea; Humphries, Denise J.; Hung, Cathy O. -Y.; Immelman, Nathali; Irsik, Vanessa C.; Jahn, Georg; Jaekel, Frank; Jekel, Marc; Johannesson, Magnus; Johnson, Larissa G.; Johnson, David J.; Johnson, Kate M.; Johnston, William J.; Jonas, Kai; Joy-Gaba, Jennifer A.; Kappes, Heather Barry; Kelso, Kim; Kidwell, Mallory C.; Kim, Seung Kyung; Kirkhart, Matthew; Kleinberg, Bennett; Knezevic, Goran; Kolorz, Franziska Maria; Kossakowski, Jolanda J.; Krause, Robert Wilhelm; Krijnen, Job; Kuhlmann, Tim; Kunkels, Yoram K.; Kyc, Megan M.; Lai, Calvin K.; Laique, Aamir; Lakens, Daniel; Lane, Kristin A.; Lassetter, Bethany; Lazarevic, Ljiljana B.; LeBel, Etienne P.; Lee, Key Jung; Lee, Minha; Lemm, Kristi; Levitan, Carmel A.; Lewis, Melissa; Lin, Lin; Lin, Stephanie; Lippold, Matthias; Loureiro, Darren; Luteijn, Ilse; Mackinnon, Sean; Mainard, Heather N.; Marigold, Denise C.; Martin, Daniel P.; Martinez, Tylar; Masicampo, E. J.; Matacotta, Josh; Mathur, Maya; May, Michael; Mechin, Nicole; Mehta, Pranjal; Meixner, Johannes; Melinger, Alissa; Miller, Jeremy K.; Miller, Mallorie; Moore, Katherine; Möschl, Marcus; Motyl, Matt; Müller, Stephanie M.; Munafo, Marcus; Neijenhuijs, Koen I.; Nervi, Taylor; Nicolas, Gandalf; Nilsonne, Gustav; Nosek, Brian A.; Nuijten, Michele B.; Olsson, Catherine; Osborne, Colleen; Ostkamp, Lutz; Pavel, Misha; Penton-Voak, Ian S.; Perna, Olivia; Pernet, Cyril; Perugini, Marco; Pipitone, R. Nathan; Pitts, Michael; Plessow, Franziska; Prenoveau, Jason M.; Rahal, Rima-Maria; Ratliff, Kate A.; Reinhard, David; Renkewitz, Frank; Ricker, Ashley A.; Rigney, Anastasia; Rivers, Andrew M.; Roebke, Mark; Rutchick, Abraham M.; Ryan, Robert S.; Sahin, Onur; Saide, Anondah; Sandstrom, Gillian M.; Santos, David; Saxe, Rebecca; Schlegelmilch, Rene; Schmidt, Kathleen; Scholz, Sabine; Seibel, Larissa; Selterman, Dylan Faulkner; Shaki, Samuel; Simpson, William B.; Sinclair, H. Colleen; Skorinko, Jeanine L. M.; Slowik, Agnieszka; Snyder, Joel S.; Soderberg, Courtney; Sonnleitner, Carina; Spencer, Nick; Spies, Jeffrey R.; Steegen, Sara; Stieger, Stefan; Strohminger, Nina; Sullivan, Gavin B.; Talhelm, Thomas; Tapia, Megan; te Dorsthorst, Anniek; Thomae, Manuela; Thomas, Sarah L.; Tio, Pia; Traets, Frits; Tsang, Steve; Tuerlinckx, Francis; Turchan, Paul; Valasek, Milan; Van Aert, Robbie; van Assen, Marcel; van Bork, Riet; van de Ven, Mathijs; van den Bergh, Don; van der Hulst, Marije; van Dooren, Roel; van Doorn, Johnny; van Renswoude, Daan R.; van Rijn, Hedderik; Vanpaemel, Wolf; Echeverria, Alejandro Vasquez; Vazquez, Melissa; Velez, Natalia; Vermue, Marieke; Verschoor, Mark; Vianello, Michelangelo; Voracek, Martin; Vuu, Gina; Wagenmakers, Eric-Jan; Weerdmeester, Joanneke; Welsh, Ashlee; Westgate, Erin C.; Wissink, Joeri; Wood, Michael; Woods, Andy; Wright, Emily; Wu, Sining; Zeelenberg, Marcel; Zuni, Kellylynn Estimating the reproducibility of psychological science Reproducibility is a defining feature of science, but the extent to which it characterizes current research is unknown. We conducted replications of 100 experimental and correlational studies published in three psychology journals using high-powered designs and original materials when available. Replication effects were half the magnitude of original effects, representing a substantial decline. Ninety-seven percent of original studies had statistically significant results. Thirty-six percent of replications had statistically significant results; 47% of original effect sizes were in the 95% confidence interval of the replication effect size; 39% of effects were subjectively rated to have replicated the original result; and if no bias in original results is assumed, combining original and replication results left 68% with statistically significant effects. Correlational tests suggest that replication success was better predicted by the strength of original evidence than by characteristics of the original and replication teams. Washington American Assoc. for the Advancement of Science 2015 8 Science 349 6251 10.1126/science.aac4716 Department Psychologie OPUS4-38428 Wissenschaftlicher Artikel Janssen, Annette B. G.; Arhonditsis, George B.; Beusen, Arthur; Bolding, Karsten; Bruce, Louise; Bruggeman, Jorn; Couture, Raoul-Marie; Downing, Andrea S.; Elliott, J. Alex; Frassl, Marieke A.; Gal, Gideon; Gerla, Daan J.; Hipsey, Matthew R.; Hu, Fenjuan; Ives, Stephen C.; Janse, Jan H.; Jeppesen, Erik; Joehnk, Klaus D.; Kneis, David; Kong, Xiangzhen; Kuiper, Jan J.; Lehmann, Moritz K.; Lemmen, Carsten; Oezkundakci, Deniz; Petzoldt, Thomas; Rinke, Karsten; Robson, Barbara J.; Sachse, Rene; Schep, Sebastiaan A.; Schmid, Martin; Scholten, Huub; Teurlincx, Sven; Trolle, Dennis; Troost, Tineke A.; Van Dam, Anne A.; Van Gerven, Luuk P. A.; Weijerman, Mariska; Wells, Scott A.; Mooij, Wolf M. Exploring, exploiting and evolving diversity of aquatic ecosystem models: a community perspective Here, we present a community perspective on how to explore, exploit and evolve the diversity in aquatic ecosystem models. These models play an important role in understanding the functioning of aquatic ecosystems, filling in observation gaps and developing effective strategies for water quality management. In this spirit, numerous models have been developed since the 1970s. We set off to explore model diversity by making an inventory among 42 aquatic ecosystem modellers, by categorizing the resulting set of models and by analysing them for diversity. We then focus on how to exploit model diversity by comparing and combining different aspects of existing models. Finally, we discuss how model diversity came about in the past and could evolve in the future. Throughout our study, we use analogies from biodiversity research to analyse and interpret model diversity. We recommend to make models publicly available through open-source policies, to standardize documentation and technical implementation of models, and to compare models through ensemble modelling and interdisciplinary approaches. We end with our perspective on how the field of aquatic ecosystem modelling might develop in the next 5-10 years. To strive for clarity and to improve readability for non-modellers, we include a glossary. Dordrecht Springer 2015 36 Aquatic ecology : the international forum covering research in freshwater and marine environments 49 4 513 548 10.1007/s10452-015-9544-1 Institut für Geowissenschaften OPUS4-39139 Wissenschaftlicher Artikel Holz, Nathalie E.; Boecker-Schlier, Regina; Hohm, Erika; Zohsel, Katrin; Buchmann, Arlette F.; Blomeyer, Dorothea; Jennen-Steinmetz, Christine; Baumeister, Sarah; Hohmann, Sarah; Wolf, Isabella; Plichta, Michael M.; Esser, Günter; Schmidt, Martin; Meyer-Lindenberg, Andreas; Banaschewski, Tobias; Brandeis, Daniel; Laucht, Manfred The Long-Term Impact of Early Life Poverty on Orbitofrontal Cortex Volume in Adulthood: Results from a Prospective Study Over 25 Years Converging evidence has highlighted the association between poverty and conduct disorder (CD) without specifying neurobiological pathways. Neuroimaging research has emphasized structural and functional alterations in the orbitofrontal cortex (OFC) as one key mechanism underlying this disorder. The present study aimed to clarify the long-term influence of early poverty on OFC volume and its association with CD symptoms in healthy participants of an epidemiological cohort study followed since birth. At age 25 years, voxel-based morphometry was applied to study brain volume differences. Poverty (0 = non-exposed (N = 134), I = exposed (N = 33)) and smoking during pregnancy were determined using a standardized parent interview, and information on maternal responsiveness was derived from videotaped mother infant interactions at the age of 3 months. CD symptoms were assessed by diagnostic interview from 8 to 19 years of age. Information on life stress was acquired at each assessment and childhood maltreatment was measured using retrospective self-report at the age of 23 years. Analyses were adjusted for sex, parental psychopathology and delinquency, obstetric adversity, parental education, and current poverty. Individuals exposed to early life poverty exhibited a lower OFC volume. Moreover, we replicated previous findings of increased CD symptoms as a consequence of childhood poverty. This effect proved statistically mediated by OFC volume and exposure to life stress and smoking during pregnancy, but not by childhood maltreatment and maternal responsiveness. These findings underline the importance of studying the impact of early life adversity on brain alterations and highlight the need for programs to decrease income-related disparities. London Nature Publ. Group 2015 9 Neuropsychopharmacology : official publication of the American College of Neuropsychopharmacology 40 4 996 1004 10.1038/npp.2014.277 Department Psychologie OPUS4-39146 Wissenschaftlicher Artikel Ostrom, H.; Oberg, H.; Xin, H.; Larue, J.; Beye, Martin; Gladh, J.; Ng, M. L.; Sellberg, J. A.; Kaya, S.; Mercurio, G.; Nordlund, D.; Hantschmann, Markus; Hieke, F.; Kuehn, D.; Schlotter, W. F.; Dakovski, G. L.; Turner, J. J.; Minitti, M. P.; Mitra, A.; Moeller, S. P.; Föhlisch, Alexander; Wolf, M.; Wurth, W.; Persson, Mats; Norskov, J. K.; Abild-Pedersen, Frank; Ogasawara, Hirohito; Pettersson, Lars G. M.; Nilsson, A. Probing the transition state region in catalytic CO oxidation on Ru Femtosecond x-ray laser pulses are used to probe the carbon monoxide (CO) oxidation reaction on ruthenium (Ru) initiated by an optical laser pulse. On a time scale of a few hundred femtoseconds, the optical laser pulse excites motions of CO and oxygen (O) on the surface, allowing the reactants to collide, and, with a transient close to a picosecond (ps), new electronic states appear in the OK-edge x-ray absorption spectrum. Density functional theory calculations indicate that these result from changes in the adsorption site and bond formation between CO and O with a distribution of OC-O bond lengths close to the transition state (TS). After 1 ps, 10% of the CO populate the TS region, which is consistent with predictions based on a quantum oscillator model. Washington American Assoc. for the Advancement of Science 2015 5 Science 347 6225 978 982 10.1126/science.1261747 Institut für Physik und Astronomie OPUS4-39167 Wissenschaftlicher Artikel Tong, Yujin; Wirth, Jonas; Kirsch, Harald; Wolf, Martin; Saalfrank, Peter; Campen, Richard Kramer Optically probing Al-O and O-H vibrations to characterize water adsorption and surface reconstruction on alpha-alumina: An experimental and theoretical study Oxide/water interfaces are ubiquitous in a wide variety of applications and the environment. Despite this ubiquity, and attendant decades of study, gaining molecular level insight into water/oxide interaction has proven challenging. In part, this challenge springs from a lack of tools to concurrently characterize changes in surface structure (i.e., water/oxide interaction from the perspective of the solid) and O-H population and local environment (i.e., water/oxide interaction from the water perspective). Here, we demonstrate the application of surface specific vibrational spectroscopy to the characterization of the interaction of the paradigmatic alpha-Al2O3(0001) surface and water. By probing both the interfacial Al-O (surface phonon) and O-H spectral response, we characterize this interaction from both perspectives. Through electronic structure calculation, we assign the interfacial Al-O response and rationalize its changes on surface dehydroxylation and reconstruction. Because our technique is all-optical and interface specific, it is equally applicable to oxide surfaces in vacuum, ambient atmospheres and at the solid/liquid interface. Application of this approach to additional alumina surfaces and other oxides thus seems likely to significantly expand our understanding of how water meets oxide surfaces and thus the wide variety of phenomena this interaction controls. (C) 2015 AIP Publishing LLC. Melville American Institute of Physics 2015 12 The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr 142 5 10.1063/1.4906346 Institut für Chemie