@article{KubinGuoKrolletal.2018, author = {Kubin, Markus and Guo, Meiyuan and Kroll, Thomas and Loechel, Heike and Kallman, Erik and Baker, Michael L. and Mitzner, Rolf and Gul, Sheraz and Kern, Jan and F{\"o}hlisch, Alexander and Erko, Alexei and Bergmann, Uwe and Yachandra, Vittal and Yano, Junko and Lundberg, Marcus and Wernet, Philippe}, title = {Probing the oxidation state of transition metal complexes}, series = {Chemical science}, volume = {9}, journal = {Chemical science}, number = {33}, publisher = {Royal Society of Chemistry}, address = {Cambridge}, issn = {2041-6520}, doi = {10.1039/c8sc00550h}, pages = {6813 -- 6829}, year = {2018}, abstract = {Transition metals in inorganic systems and metalloproteins can occur in different oxidation states, which makes them ideal redox-active catalysts. To gain a mechanistic understanding of the catalytic reactions, knowledge of the oxidation state of the active metals, ideally in operando, is therefore critical. L-edge X-ray absorption spectroscopy (XAS) is a powerful technique that is frequently used to infer the oxidation state via a distinct blue shift of L-edge absorption energies with increasing oxidation state. A unified description accounting for quantum-chemical notions whereupon oxidation does not occur locally on the metal but on the whole molecule and the basic understanding that L-edge XAS probes the electronic structure locally at the metal has been missing to date. Here we quantify how charge and spin densities change at the metal and throughout the molecule for both redox and core-excitation processes. We explain the origin of the L-edge XAS shift between the high-spin complexes Mn-II(acac)(2) and Mn-III(acac)(3) as representative model systems and use ab initio theory to uncouple effects of oxidation-state changes from geometric effects. The shift reflects an increased electron affinity of Mn-III in the core-excited states compared to the ground state due to a contraction of the Mn 3d shell upon core-excitation with accompanied changes in the classical Coulomb interactions. This new picture quantifies how the metal-centered core hole probes changes in formal oxidation state and encloses and substantiates earlier explanations. The approach is broadly applicable to mechanistic studies of redox-catalytic reactions in molecular systems where charge and spin localization/delocalization determine reaction pathways.}, language = {en} } @article{GueneysuKeller2018, author = {G{\"u}neysu, Batu and Keller, Matthias}, title = {Scattering the Geometry of Weighted Graphs}, series = {Mathematical physics, analysis and geometry : an international journal devoted to the theory and applications of analysis and geometry to physics}, volume = {21}, journal = {Mathematical physics, analysis and geometry : an international journal devoted to the theory and applications of analysis and geometry to physics}, number = {3}, publisher = {Springer}, address = {Dordrecht}, issn = {1385-0172}, doi = {10.1007/s11040-018-9285-1}, pages = {15}, year = {2018}, abstract = {Given two weighted graphs (X, b(k), m(k)), k = 1, 2 with b(1) similar to b(2) and m(1) similar to m(2), we prove a weighted L-1-criterion for the existence and completeness of the wave operators W-+/- (H-2, H-1, I-1,I-2), where H-k denotes the natural Laplacian in l(2)(X, m(k)) w.r.t. (X, b(k), m(k)) and I-1,I-2 the trivial identification of l(2)(X, m(1)) with l(2) (X, m(2)). In particular, this entails a general criterion for the absolutely continuous spectra of H-1 and H-2 to be equal.}, language = {en} } @article{NitzeGrosseJonesetal.2018, author = {Nitze, Ingmar and Grosse, Guido and Jones, Benjamin M. and Romanovsky, Vladimir E. and Boike, Julia}, title = {Remote sensing quantifies widespread abundance of permafrost region disturbances across the Arctic and Subarctic}, series = {Nature Communications}, volume = {9}, journal = {Nature Communications}, publisher = {Nature Publ. Group}, address = {London}, issn = {2041-1723}, doi = {10.1038/s41467-018-07663-3}, pages = {11}, year = {2018}, abstract = {Local observations indicate that climate change and shifting disturbance regimes are causing permafrost degradation. However, the occurrence and distribution of permafrost region disturbances (PRDs) remain poorly resolved across the Arctic and Subarctic. Here we quantify the abundance and distribution of three primary PRDs using time-series analysis of 30-m resolution Landsat imagery from 1999 to 2014. Our dataset spans four continental-scale transects in North America and Eurasia, covering similar to 10\% of the permafrost region. Lake area loss (-1.45\%) dominated the study domain with enhanced losses occurring at the boundary between discontinuous and continuous permafrost regions. Fires were the most extensive PRD across boreal regions (6.59\%), but in tundra regions (0.63\%) limited to Alaska. Retrogressive thaw slumps were abundant but highly localized (< 10(-5)\%). Our analysis synergizes the global-scale importance of PRDs. The findings highlight the need to include PRDs in next-generation land surface models to project the permafrost carbon feedback.}, language = {en} } @article{CarpentierKloppLoeffleretal.2018, author = {Carpentier, Alexandra and Klopp, Olga and L{\"o}ffler, Matthias and Nickl, Richard}, title = {Adaptive confidence sets for matrix completion}, series = {Bernoulli : official journal of the Bernoulli Society for Mathematical Statistics and Probability}, volume = {24}, journal = {Bernoulli : official journal of the Bernoulli Society for Mathematical Statistics and Probability}, number = {4A}, publisher = {International Statistical Institute}, address = {Voorburg}, issn = {1350-7265}, doi = {10.3150/17-BEJ933}, pages = {2429 -- 2460}, year = {2018}, abstract = {In the present paper, we study the problem of existence of honest and adaptive confidence sets for matrix completion. We consider two statistical models: the trace regression model and the Bernoulli model. In the trace regression model, we show that honest confidence sets that adapt to the unknown rank of the matrix exist even when the error variance is unknown. Contrary to this, we prove that in the Bernoulli model, honest and adaptive confidence sets exist only when the error variance is known a priori. In the course of our proofs, we obtain bounds for the minimax rates of certain composite hypothesis testing problems arising in low rank inference.}, language = {en} } @article{KleinRosenberger2018, author = {Klein, Markus and Rosenberger, Elke}, title = {Tunneling for a class of difference operators}, series = {Annales Henri Poincar{\´e} : a journal of theoretical and mathematical physics}, volume = {19}, journal = {Annales Henri Poincar{\´e} : a journal of theoretical and mathematical physics}, number = {11}, publisher = {Springer International Publishing}, address = {Cham}, issn = {1424-0637}, doi = {10.1007/s00023-018-0732-0}, pages = {3511 -- 3559}, year = {2018}, abstract = {We analyze a general class of difference operators Hε=Tε+Vε on ℓ2((εZ)d), where Vε is a multi-well potential and ε is a small parameter. We derive full asymptotic expansions of the prefactor of the exponentially small eigenvalue splitting due to interactions between two "wells" (minima) of the potential energy, i.e., for the discrete tunneling effect. We treat both the case where there is a single minimal geodesic (with respect to the natural Finsler metric induced by the leading symbol h0(x,ξ) of Hε) connecting the two minima and the case where the minimal geodesics form an ℓ+1 dimensional manifold, ℓ≥1. These results on the tunneling problem are as sharp as the classical results for the Schr{\"o}dinger operator in Helffer and Sj{\"o}strand (Commun PDE 9:337-408, 1984). Technically, our approach is pseudo-differential and we adapt techniques from Helffer and Sj{\"o}strand [Analyse semi-classique pour l'{\´e}quation de Harper (avec application {\`a} l'{\´e}quation de Schr{\"o}dinger avec champ magn{\´e}tique), M{\´e}moires de la S.M.F., 2 series, tome 34, pp 1-113, 1988)] and Helffer and Parisse (Ann Inst Henri Poincar{\´e} 60(2):147-187, 1994) to our discrete setting.}, language = {en} } @article{SalamatZoellerZareetal.2018, author = {Salamat, Mona and Z{\"o}ller, Gert and Zare, Mehdi and Amini, Mortaza}, title = {The maximum expected earthquake magnitudes in different future time intervals of six seismotectonic zones of Iran and its surroundings}, series = {Journal of seismology}, volume = {22}, journal = {Journal of seismology}, number = {6}, publisher = {Springer}, address = {Dordrecht}, issn = {1383-4649}, doi = {10.1007/s10950-018-9780-7}, pages = {1485 -- 1498}, year = {2018}, abstract = {One of the crucial components in seismic hazard analysis is the estimation of the maximum earthquake magnitude and associated uncertainty. In the present study, the uncertainty related to the maximum expected magnitude mu is determined in terms of confidence intervals for an imposed level of confidence. Previous work by Salamat et al. (Pure Appl Geophys 174:763-777, 2017) shows the divergence of the confidence interval of the maximum possible magnitude m(max) for high levels of confidence in six seismotectonic zones of Iran. In this work, the maximum expected earthquake magnitude mu is calculated in a predefined finite time interval and imposed level of confidence. For this, we use a conceptual model based on a doubly truncated Gutenberg-Richter law for magnitudes with constant b-value and calculate the posterior distribution of mu for the time interval T-f in future. We assume a stationary Poisson process in time and a Gutenberg-Richter relation for magnitudes. The upper bound of the magnitude confidence interval is calculated for different time intervals of 30, 50, and 100 years and imposed levels of confidence alpha = 0.5, 0.1, 0.05, and 0.01. The posterior distribution of waiting times T-f to the next earthquake with a given magnitude equal to 6.5, 7.0, and7.5 are calculated in each zone. In order to find the influence of declustering, we use the original and declustered version of the catalog. The earthquake catalog of the territory of Iran and surroundings are subdivided into six seismotectonic zones Alborz, Azerbaijan, Central Iran, Zagros, Kopet Dagh, and Makran. We assume the maximum possible magnitude m(max) = 8.5 and calculate the upper bound of the confidence interval of mu in each zone. The results indicate that for short time intervals equal to 30 and 50 years and imposed levels of confidence 1 - alpha = 0.95 and 0.90, the probability distribution of mu is around mu = 7.16-8.23 in all seismic zones.}, language = {en} } @article{ChangMahmoudiSchulze2018, author = {Chang, Der-Chen and Mahmoudi, Mahdi Hedayat and Schulze, Bert-Wolfgang}, title = {Volterra operators in the edge-calculus}, series = {Analysis and Mathematical Physics}, volume = {8}, journal = {Analysis and Mathematical Physics}, number = {4}, publisher = {Springer}, address = {Basel}, issn = {1664-2368}, doi = {10.1007/s13324-018-0238-4}, pages = {551 -- 570}, year = {2018}, abstract = {We study the Volterra property of a class of anisotropic pseudo-differential operators on R x B for a manifold B with edge Y and time-variable t. This exposition belongs to a program for studying parabolicity in such a situation. In the present consideration we establish non-smoothing elements in a subalgebra with anisotropic operator-valued symbols of Mellin type with holomorphic symbols in the complex Mellin covariable from the cone theory, where the covariable t of t extends to symbolswith respect to t to the lower complex v half-plane. The resulting space ofVolterra operators enlarges an approach of Buchholz (Parabolische Pseudodifferentialoperatoren mit operatorwertigen Symbolen. Ph. D. thesis, Universitat Potsdam, 1996) by necessary elements to a new operator algebra containing Volterra parametrices under an appropriate condition of anisotropic ellipticity. Our approach avoids some difficulty in choosing Volterra quantizations in the edge case by generalizing specific achievements from the isotropic edge-calculus, obtained by Seiler (Pseudodifferential calculus on manifolds with non-compact edges, Ph. D. thesis, University of Potsdam, 1997), see also Gil et al. (in: Demuth et al (eds) Mathematical research, vol 100. Akademic Verlag, Berlin, pp 113-137, 1997; Osaka J Math 37: 221-260, 2000).}, language = {en} } @article{AfshariMoeinSomogyvariValleyetal.2018, author = {Afshari Moein, Mohammad J. and Somogyv{\´a}ri, M{\´a}rk and Valley, Beno{\^i}t and Jalali, Mohammadreza and L{\"o}w, Simon and Bayer, Peter}, title = {Fracture network characterization using stress-based tomography}, series = {Journal of geophysical research : JGR}, volume = {123}, journal = {Journal of geophysical research : JGR}, number = {11}, publisher = {American Geophysical Union}, address = {Washington}, issn = {2169-9313}, doi = {10.1029/2018JB016438}, pages = {9324 -- 9340}, year = {2018}, abstract = {Information on structural features of a fracture network at early stages of Enhanced Geothermal System development is mostly restricted to borehole images and, if available, outcrop data. However, using this information to image discontinuities in deep reservoirs is difficult. Wellbore failure data provides only some information on components of the in situ stress state and its heterogeneity. Our working hypothesis is that slip on natural fractures primarily controls these stress heterogeneities. Based on this, we introduce stress-based tomography in a Bayesian framework to characterize the fracture network and its heterogeneity in potential Enhanced Geothermal System reservoirs. In this procedure, first a random initial discrete fracture network (DFN) realization is generated based on prior information about the network. The observations needed to calibrate the DFN are based on local variations of the orientation and magnitude of at least one principal stress component along boreholes. A Markov Chain Monte Carlo sequence is employed to update the DFN iteratively by a fracture translation within the domain. The Markov sequence compares the simulated stress profile with the observed stress profiles in the borehole, evaluates each iteration with Metropolis-Hastings acceptance criteria, and stores acceptable DFN realizations in an ensemble. Finally, this obtained ensemble is used to visualize the potential occurrence of fractures in a probability map, indicating possible fracture locations and lengths. We test this methodology to reconstruct simple synthetic and more complex outcrop-based fracture networks and successfully image the significant fractures in the domain.}, language = {en} } @article{SiddiquiMautePedatellaetal.2018, author = {Siddiqui, Tarique Adnan and Maute, Astrid and Pedatella, Nick and Yamazaki, Yosuke and L{\"u}hr, Hermann and Stolle, Claudia}, title = {On the variability of the semidiurnal solar and lunar tides of the equatorial electrojet during sudden stratospheric warmings}, series = {Annales geophysicae}, volume = {36}, journal = {Annales geophysicae}, number = {6}, publisher = {Copernicus}, address = {G{\"o}ttingen}, issn = {0992-7689}, doi = {10.5194/angeo-36-1545-2018}, pages = {1545 -- 1562}, year = {2018}, abstract = {The variabilities of the semidiurnal solar and lunar tides of the equatorial electrojet (EEJ) are investigated during the 2003, 2006, 2009 and 2013 major sudden stratospheric warming (SSW) events in this study. For this purpose, ground-magnetometer recordings at the equatorial observatories in Huancayo and Fuquene are utilized. Results show a major enhancement in the amplitude of the EEJ semidiurnal lunar tide in each of the four warming events. The EEJ semidiurnal solar tidal amplitude shows an amplification prior to the onset of warmings, a reduction during the deceleration of the zonal mean zonal wind at 60 degrees N and 10 hPa, and a second enhancement a few days after the peak reversal of the zonal mean zonal wind during all four SSWs. Results also reveal that the amplitude of the EEJ semidiurnal lunar tide becomes comparable or even greater than the amplitude of the EEJ semidiurnal solar tide during all these warming events. The present study also compares the EEJ semidiurnal solar and lunar tidal changes with the variability of the migrating semidiurnal solar (SW2) and lunar (M2) tides in neutral temperature and zonal wind obtained from numerical simulations at E-region heights. A better agreement between the enhancements of the EEJ semidiurnal lunar tide and the M2 tide is found in comparison with the enhancements of the EEJ semidiurnal solar tide and the SW2 tide in both the neutral temperature and zonal wind at the E-region altitudes.}, language = {en} } @article{GerlachGlueck2018, author = {Gerlach, Moritz Reinhardt and Gl{\"u}ck, Jochen}, title = {Lower bounds and the asymptotic behaviour of positive operator semigroups}, series = {Ergodic theory and dynamical systems}, volume = {38}, journal = {Ergodic theory and dynamical systems}, publisher = {Cambridge Univ. Press}, address = {New York}, issn = {0143-3857}, doi = {10.1017/etds.2017.9}, pages = {3012 -- 3041}, year = {2018}, abstract = {If (T-t) is a semigroup of Markov operators on an L-1-space that admits a nontrivial lower bound, then a well-known theorem of Lasota and Yorke asserts that the semigroup is strongly convergent as t -> infinity. In this article we generalize and improve this result in several respects. First, we give a new and very simple proof for the fact that the same conclusion also holds if the semigroup is merely assumed to be bounded instead of Markov. As a main result, we then prove a version of this theorem for semigroups which only admit certain individual lower bounds. Moreover, we generalize a theorem of Ding on semigroups of Frobenius-Perron operators. We also demonstrate how our results can be adapted to the setting of general Banach lattices and we give some counterexamples to show optimality of our results. Our methods combine some rather concrete estimates and approximation arguments with abstract functional analytical tools. One of these tools is a theorem which relates the convergence of a time-continuous operator semigroup to the convergence of embedded discrete semigroups.}, language = {en} }