TY  - JOUR
A1  - Alqahtani, Obaid
A1  - Babics, Maxime
A1  - Gorenflot, Julien
A1  - Savikhin, Victoria
A1  - Ferron, Thomas
A1  - Balawi, Ahmed H.
A1  - Paulke, Andreas
A1  - Kan, Zhipeng
A1  - Pope, Michael
A1  - Clulow, Andrew J.
A1  - Wolf, Jannic
A1  - Burn, Paul L.
A1  - Gentle, Ian R.
A1  - Neher, Dieter
A1  - Toney, Michael F.
A1  - Laquai, Frederic
A1  - Beaujuge, Pierre M.
A1  - Collins, Brian A.
T1  - Mixed Domains Enhance Charge Generation and Extraction in Bulk-Heterojunction Solar Cells with Small-Molecule Donors
JF  - Advanced energy materials
N2  - The interplay between nanomorphology and efficiency of polymer-fullerene bulk-heterojunction (BHJ) solar cells has been the subject of intense research, but the generality of these concepts for small-molecule (SM) BHJs remains unclear. Here, the relation between performance; charge generation, recombination, and extraction dynamics; and nanomorphology achievable with two SM donors benzo[1,2-b:4,5-b]dithiophene-pyrido[3,4-b]-pyrazine BDT(PPTh2)(2), namely SM1 and SM2, differing by their side-chains, are examined as a function of solution additive composition. The results show that the additive 1,8-diiodooctane acts as a plasticizer in the blends, increases domain size, and promotes ordering/crystallinity. Surprisingly, the system with high domain purity (SM1) exhibits both poor exciton harvesting and severe charge trapping, alleviated only slightly with increased crystallinity. In contrast, the system consisting of mixed domains and lower crystallinity (SM2) shows both excellent exciton harvesting and low charge recombination losses. Importantly, the onset of large, pure crystallites in the latter (SM2) system reduces efficiency, pointing to possible differences in the ideal morphologies for SM-based BHJ solar cells compared with polymer-fullerene devices. In polymer-based systems, tie chains between pure polymer crystals establish a continuous charge transport network, whereas SM-based active layers may in some cases require mixed domains that enable both aggregation and charge percolation to the electrodes.
KW  - charge transport
KW  - domain purity
KW  - microscopy
KW  - mixed domains
KW  - organic solar cells
KW  - photovoltaic devices
KW  - resonant X-ray scattering
KW  - small molecules
KW  - transient spectroscopy
Y1  - 2018
U6  - https://doi.org/10.1002/aenm.201702941
SN  - 1614-6832
SN  - 1614-6840
VL  - 8
IS  - 19
PB  - Wiley-VCH
CY  - Weinheim
ER  - 
TY  - JOUR
A1  - Nichols, Joy
A1  - Huenemoerder, David P.
A1  - Corcoran, Michael F.
A1  - Waldron, Wayne
A1  - Naze, Yael
A1  - Pollock, Andy M. T.
A1  - Moffat, Anthony F. J.
A1  - Lauer, Jennifer
A1  - Shenar, Tomer
A1  - Russell, Christopher M. P.
A1  - Richardson, Noel D.
A1  - Pablo, Herbert
A1  - Evans, Nancy Remage
A1  - Hamaguchi, Kenji
A1  - Gull, Theodore
A1  - Hamann, Wolf-Rainer
A1  - Oskinova, Lida
A1  - Ignace, Rosina
A1  - Hoffman, Jennifer L.
A1  - Hole, Karen Tabetha
A1  - Lomax, Jamie R.
T1  - A COORDINATED X-RAY AND OPTICAL CAMPAIGN OF THE NEAREST MASSIVE ECLIPSING BINARY, delta ORIONIS Aa. II. X-RAY VARIABILITY
JF  - The astrophysical journal : an international review of spectroscopy and astronomical physics
N2  - We present time-resolved and phase-resolved variability studies of an extensive X-ray high-resolution spectral data set of the delta Ori Aa binary system. The four observations, obtained with Chandra ACIS HETGS, have a total exposure time of approximate to 479 ks and provide nearly complete binary phase coverage. Variability of the total X-ray flux in the range of 5-25 is is confirmed, with a maximum amplitude of about +/- 15% within a single approximate to 125 ks observation. Periods of 4.76 and 2.04 days are found in the total X-ray flux, as well as an apparent overall increase in the flux level throughout the nine-day observational campaign. Using 40 ks contiguous spectra derived from the original observations, we investigate the variability of emission line parameters and ratios. Several emission lines are shown to be variable, including S XV, Si XIII, and Ne IX. For the first time, variations of the X-ray emission line widths as a function of the binary phase are found in a binary system, with the smallest widths at phi = 0.0 when the secondary delta Ori Aa2 is at the inferior conjunction. Using 3D hydrodynamic modeling of the interacting winds, we relate the emission line width variability to the presence of a wind cavity created by a wind-wind collision, which is effectively void of embedded wind shocks and is carved out of the X-ray-producing primary wind, thus producing phase-locked X-ray variability.
KW  - binaries: close
KW  - binaries: eclipsing
KW  - stars: individual ([HD 36486]delta Ori A)
Y1  - 2015
U6  - https://doi.org/10.1088/0004-637X/809/2/133
SN  - 0004-637X
SN  - 1538-4357
VL  - 809
IS  - 2
PB  - IOP Publ. Ltd.
CY  - Bristol
ER  - 
TY  - JOUR
A1  - Witt, Stephanie H.
A1  - Frank, Josef
A1  - Gilles, Maria
A1  - Lang, Maren
A1  - Treutlein, Jens
A1  - Streit, Fabian
A1  - Wolf, Isabell A. C.
A1  - Peus, Verena
A1  - Scharnholz, Barbara
A1  - Send, Tabea S.
A1  - Heilmann-Heimbach, Stefanie
A1  - Sivalingam, Sugirthan
A1  - Dukal, Helene
A1  - Strohmaier, Jana
A1  - Sütterlin, Marc
A1  - Arloth, Janine
A1  - Laucht, Manfred
A1  - Nöthen, Markus M.
A1  - Deuschle, Michael
A1  - Rietschel, Marcella
T1  - Impact on birth weight of maternal smoking throughout pregnancy mediated by DNA methylation
JF  - BMC genomics
N2  - Background: Cigarette smoking has severe adverse health consequences in adults and in the offspring of mothers who smoke during pregnancy. One of the most widely reported effects of smoking during pregnancy is reduced birth weight which is in turn associated with chronic disease in adulthood. Epigenome-wide association studies have revealed that smokers show a characteristic "smoking methylation pattern", and recent authors have proposed that DNA methylation mediates the impact of maternal smoking on birth weight. The aims of the present study were to replicate previous reports that methylation mediates the effect of maternal smoking on birth weight, and for the first time to investigate whether the observed mediation effects are sex-specific in order to account for known sex-specific differences in methylation levels. Methods: Methylation levels in the cord blood of 313 newborns were determined using the Illumina HumanMethylation450K Beadchip. A total of 5,527 CpG sites selected on the basis of evidence from the literature were tested. To determine whether the observed association between maternal smoking and birth weight was attributable to methylation, mediation analyses were performed for significant CpG sites. Separate analyses were then performed in males and females. Results: Following quality control, 282 newborns eventually remained in the analysis. A total of 25 mothers had smoked consistently throughout the pregnancy. The birthweigt of newborns whose mothers had smoked throughout pregnancy was reduced by >200g. After correction for multiple testing, 30 CpGs showed differential methylation in the maternal smoking subgroup including top "smoking methylation pattern" genes AHRR, MYO1G, GFI1, CYP1A1, and CNTNAP2. The effect of maternal smoking on birth weight was partly mediated by the methylation of cg25325512 (PIM1); cg25949550 (CNTNAP2); and cg08699196 (ITGB7). Sex-specific analyses revealed a mediating effect for cg25949550 (CNTNAP2) in male newborns. Conclusion: The present data replicate previous findings that methylation can mediate the effect of maternal smoking on birth weight. The analysis of sex-dependent mediation effects suggests that the sex of the newborn may have an influence. Larger studies are warranted to investigate the role of both the identified differentially methylated loci and the sex of the newborn in mediating the association between maternal smoking during pregnancy and birth weight.
KW  - DNA methylation
KW  - Smoking
KW  - Birth weight
KW  - Mediation analysis
Y1  - 2018
U6  - https://doi.org/10.1186/s12864-018-4652-7
SN  - 1471-2164
VL  - 19
PB  - BMC
CY  - London
ER  - 
TY  - JOUR
A1  - Beye, Martin
A1  - Öberg, Henrik
A1  - Xin, Hongliang
A1  - Dakovski, Georgi L.
A1  - Föhlisch, Alexander
A1  - Gladh, Jorgen
A1  - Hantschmann, Markus
A1  - Hieke, Florian
A1  - Kaya, Sarp
A1  - Kühn, Danilo
A1  - LaRue, Jerry
A1  - Mercurio, Giuseppe
A1  - Minitti, Michael P.
A1  - Mitra, Ankush
A1  - Moeller, Stefan P.
A1  - Ng, May Ling
A1  - Nilsson, Anders
A1  - Nordlund, Dennis
A1  - Norskov, Jens
A1  - Öström, Henrik
A1  - Ogasawara, Hirohito
A1  - Persson, Mats
A1  - Schlotter, William F.
A1  - Sellberg, Jonas A.
A1  - Wolf, Martin
A1  - Abild-Pedersen, Frank
A1  - Pettersson, Lars G. M.
A1  - Wurth, Wilfried
T1  - Chemical Bond Activation Observed with an X-ray Laser
JF  - The journal of physical chemistry letters
N2  - The concept of bonding and antibonding orbitals is fundamental in chemistry. The population of those orbitals and the energetic difference between the two reflect the strength of the bonding interaction. Weakening the bond is expected to reduce this energetic splitting, but the transient character of bond-activation has so far prohibited direct experimental access. Here we apply time-resolved soft X-ray spectroscopy at a free electron laser to directly observe the decreased bonding antibonding splitting following bond-activation using an ultrashort optical laser pulse.
Y1  - 2016
U6  - https://doi.org/10.1021/acs.jpclett.6b01543
SN  - 1948-7185
VL  - 7
SP  - 3647
EP  - 3651
PB  - American Chemical Society
CY  - Washington
ER  - 
TY  - JOUR
A1  - Cubitt, Toby S.
A1  - Eisert, Jens
A1  - Wolf, Michael M.
T1  - The complexity of relating quantum channels to master equations
JF  - Communications in mathematical physics
N2  - Completely positive, trace preserving (CPT) maps and Lindblad master equations are both widely used to describe the dynamics of open quantum systems. The connection between these two descriptions is a classic topic in mathematical physics. One direction was solved by the now famous result due to Lindblad, Kossakowski, Gorini and Sudarshan, who gave a complete characterisation of the master equations that generate completely positive semi-groups. However, the other direction has remained open: given a CPT map, is there a Lindblad master equation that generates it (and if so, can we find its form)? This is sometimes known as the Markovianity problem. Physically, it is asking how one can deduce underlying physical processes from experimental observations.
 We give a complexity theoretic answer to this problem: it is NP-hard. We also give an explicit algorithm that reduces the problem to integer semi-definite programming, a well-known NP problem. Together, these results imply that resolving the question of which CPT maps can be generated by master equations is tantamount to solving P = NP: any efficiently computable criterion for Markovianity would imply P = NP; whereas a proof that P = NP would imply that our algorithm already gives an efficiently computable criterion. Thus, unless P does equal NP, there cannot exist any simple criterion for determining when a CPT map has a master equation description.
 However, we also show that if the system dimension is fixed (relevant for current quantum process tomography experiments), then our algorithm scales efficiently in the required precision, allowing an underlying Lindblad master equation to be determined efficiently from even a single snapshot in this case.
 Our work also leads to similar complexity-theoretic answers to a related long-standing open problem in probability theory.
Y1  - 2012
U6  - https://doi.org/10.1007/s00220-011-1402-y
SN  - 0010-3616
VL  - 310
IS  - 2
SP  - 383
EP  - 418
PB  - Springer
CY  - New York
ER  - 
TY  - JOUR
A1  - Holz, Nathalie E.
A1  - Buchmann, Arlette F.
A1  - Boecker-Schlier, Regina
A1  - Blomeyer, Dorothea
A1  - Baumeister, Sarah
A1  - Wolf, Isabella
A1  - Rietschel, Marcella
A1  - Witt, Stephanie H.
A1  - Plichta, Michael M.
A1  - Meyer-Lindenberg, Andreas
A1  - Banaschewski, Tobias
A1  - Brandeis, Daniel
A1  - Laucht, Manfred
T1  - Role of FKBP5 in emotion processing: results on amygdala activity, connectivity and volume
JF  - Brain structure & function
N2  - Accumulating evidence suggests a role of FKBP5, a co-chaperone regulating the glucocorticoid receptor sensitivity, in the etiology of depression and anxiety disorders. Based on recent findings of altered amygdala activity following childhood adversity, the present study aimed at clarifying the impact of genetic variation in FKBP5 on threat-related neural activity and coupling as well as morphometric alterations in stress-sensitive brain systems. Functional magnetic resonance imaging during an emotional face-matching task was performed in 153 healthy young adults (66 males) from a high-risk community sample followed since birth. Voxel-based morphometry was applied to study structural alterations and DNA was genotyped for FKBP5 rs1360780. Childhood adversity was measured using retrospective self-report (Childhood Trauma Questionnaire) and by a standardized parent interview assessing childhood family adversity. Depression was assessed by the Beck Depression Inventory. There was a main effect of FKBP5 on the left amygdala, with T homozygotes showing the highest activity, largest volume and increased coupling with the left hippocampus and the orbitofrontal cortex (OFC). Moreover, amygdala-OFC coupling proved to be associated with depression in this genotype. In addition, our results support previous evidence of a gene-environment interaction on right amygdala activity with respect to retrospective assessment of childhood adversity, but clarify that this does not generalize to the prospective assessment. These findings indicated that activity in T homozygotes increased with the level of adversity, whereas the opposite pattern emerged in C homozygotes, with CT individuals being intermediate. The present results point to a functional involvement of FKBP5 in intermediate phenotypes associated with emotional processing, suggesting a possible mechanism for this gene in conferring susceptibility to stress-related disorders.
KW  - FKBP5
KW  - Childhood adversity
KW  - Amygdala
KW  - fMRI
KW  - Connectivity
KW  - Voxel-based morphometry
Y1  - 2015
U6  - https://doi.org/10.1007/s00429-014-0729-5
SN  - 1863-2653
SN  - 1863-2661
VL  - 220
IS  - 3
SP  - 1355
EP  - 1368
PB  - Springer
CY  - Heidelberg
ER  - 
TY  - JOUR
A1  - Xin, Hong
A1  - LaRue, Jerry
A1  - Oberg, Henrik
A1  - Beye, Martin
A1  - Turner, J. J.
A1  - Gladh, Jörgen
A1  - Ng, May L.
A1  - Sellberg, Jonas A.
A1  - Kaya, Sarp
A1  - Mercurio, G.
A1  - Hieke, F.
A1  - Nordlund, Dennis
A1  - Schlotter, William F.
A1  - Dakovski, Georgi L.
A1  - Minitti, Michael P.
A1  - Föhlisch, Alexander
A1  - Wolf, Martin
A1  - Wurth, Wilfried
A1  - Ogasawara, Hirohito
A1  - Norskov, Jens K.
A1  - Ostrom, Henrik
A1  - Pettersson, Lars G. M.
A1  - Nilsson, Anders
A1  - Abild-Pedersen, Frank
T1  - Strong Influence of Coadsorbate Interaction on CO Desorption Dynamics on Ru(0001) Probed by Ultrafast X-Ray Spectroscopy and Ab Initio Simulations
JF  - Physical review letters
N2  - 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.
Y1  - 2015
U6  - https://doi.org/10.1103/PhysRevLett.114.156101
SN  - 0031-9007
SN  - 1079-7114
VL  - 114
IS  - 15
PB  - American Physical Society
CY  - College Park
ER  - 
TY  - GEN
A1  - Boecker-Schlier, Regina
A1  - Holz, Nathalie E.
A1  - Buchmann, Arlette F.
A1  - Blomeyer, Dorothea
A1  - Plichta, Michael M.
A1  - Wolf, Isabella
A1  - Baumeister, Sarah
A1  - Meyer-Lindenberg, Andreas
A1  - Banaschewski, Tobias
A1  - Brandeis, Daniel
A1  - Laucht, Manfred
T1  - Impact of early life adversity on reward processing in young adults: EEG-fMRI results from a prospective study over 25 years
T2  - PLoS one
Y1  - 2014
U6  - https://doi.org/10.1371/journal.pone.0112155
SN  - 1932-6203
VL  - 9
IS  - 10
PB  - PLoS
CY  - San Fransisco
ER  - 
TY  - JOUR
A1  - Holz, Nathalie E.
A1  - Boecker-Schlier, Regina
A1  - Baumeister, Sarah
A1  - Hohm, Erika
A1  - Zohsel, Katrin
A1  - Buchmann, Arlette F.
A1  - Blomeyer, Dorothea
A1  - Jennen-Steinmetz, Christine
A1  - Hohmann, Sarah
A1  - Wolf, Isabella
A1  - Plichta, Michael M.
A1  - Meyer-Lindenberg, Andreas
A1  - Banaschewski, Tobias
A1  - Brandeis, Daniel
A1  - Laucht, Manfred
T1  - Effect of prenatal exposure to tobacco smoke on inhibitory control neuroimaging results from a 25-Year prospective study
JF  - JAMA psychiatry
N2  - IMPORTANCE: There is accumulating evidence relating maternal smoking during pregnancy to attention-deficit/hyperactivity disorder (ADHD) without elucidating specific mechanisms. Research investigating the neurobiological underpinnings of this disorder has implicated deficits during response inhibition. Attempts to uncover the effect of prenatal exposure to nicotine on inhibitory control may thus be of high clinical importance.
 MAIN OUTCOMES AND MEASURES: Functional magnetic resonance imaging response, morphometric data, lifetime ADHD symptoms, and novelty seeking.
 RESULTS: Participants prenatally exposed to nicotine exhibited a weaker response in the anterior cingulate cortex (t(168) = 4.46; peak Montreal Neurological Institute [MNI] coordinates x = -2, y = 20, z = 30; familywise error [FWE]-corrected P = .003), the right inferior frontal gyrus (t(168) = 3.65; peak MNI coordinates x = 44, y = 38, z = 12; FWE-corrected P = .04), the left inferior frontal gyrus (t(168) = 4.09; peak MNI coordinates x = -38, y = 36, z = 8; FWE-corrected P = .009), and the supramarginal gyrus (t(168) = 5.03; peak MNI coordinates x = 64, y = -28, z = 22; FWE-corrected P = .02) during the processing of the NoGo compared to neutral stimuli, while presenting a decreased volume in the right inferior frontal gyrus. These findings were obtained irrespective of the adjustment of confounders, ADHD symptoms, and novelty seeking. There was an inverse relationship between inferior frontal gyrus activity and ADHD symptoms and between anterior cingulate cortex activity and novelty seeking.
 CONCLUSIONS AND RELEVANCE: These findings point to a functional involvement of prenatal exposure to tobacco smoke in neural alterations similar to ADHD, which underlines the importance of smoking prevention treatments.
Y1  - 2014
U6  - https://doi.org/10.1001/jamapsychiatry.2014.786
SN  - 2168-622X
SN  - 2168-6238
VL  - 71
IS  - 7
SP  - 786
EP  - 796
PB  - American Veterinary Medical Association
CY  - Chicago
ER  - 
TY  - CHAP
A1  - Wannek, Dshamilja L. M.
A1  - Reimold, Wolf Uwe
A1  - Thirlwall, Matthew
A1  - Hansen, Bent T.
A1  - Schulz, Toni
A1  - Hoffmann, Michael
A1  - Zaag, Patrice T.
A1  - Hauser, Natalia
A1  - Siegert, Susann
T1  - Are there two types of vredefort granophyre?
T2  - Meteoritics & planetary science : journal of the Meteoritical Society
Y1  - 2015
SN  - 1086-9379
SN  - 1945-5100
VL  - 50
PB  - Wiley-Blackwell
CY  - Hoboken
ER  -