TY - JOUR A1 - Martinazzo, Rocco A1 - Nest, Mathias A1 - Saalfrank, Peter A1 - Tantardini, Gian Franco T1 - A local coherent-state approximation to system-bath quantum dynamics JF - The journal of chemical physics : bridges a gap between journals of physics and journals of chemistr N2 - A novel quantum method to deal with typical system-bath dynamical problems is introduced. Subsystem discrete variable representation and bath coherent-state sets are used to write down a multiconfigurational expansion of the wave function of the whole system. With the help of the Dirac-Frenkel variational principle, simple equations of motion-a kind of Schrodinger-Langevin equation for the subsystem coupled to (pseudo) classical equations for the bath-are derived. True dissipative dynamics at all times is obtained by coupling the bath to a secondary, classical Ohmic bath, which is modeled by adding a friction coefficient in the derived pseudoclassical bath equations. The resulting equations are then solved for a number of model problems, ranging from tunneling to vibrational relaxation dynamics. Comparison of the results with those of exact, multiconfiguration time-dependent Hartree calculations in systems with up to 80 bath oscillators shows that the proposed method can be very accurate and might be of help in studying realistic problems with very large baths. To this end, its linear scaling behavior with respect to the number of bath degrees of freedom is shown in practice with model calculations using tens of thousands of bath oscillators. Y1 - 2006 U6 - https://doi.org/10.1063/1.2362821 SN - 0021-9606 SN - 1089-7690 VL - 125 IS - 19 PB - American Institute of Physics CY - Melville ER - TY - JOUR A1 - De Bleser, Ria T1 - A linguist's view on progressive anomia: Evidence for Delbrück (1886) in modern neurolinguistic research JF - Cortex : a journal devoted to the study of the nervous system and behaviour N2 - In his short paper of 1886, the neogrammarian linguist Delbruck sketches his views on normal language processing and their relevance for the interpretation of some of the symptoms of progressive anomic aphasia. In particular, he discusses proper name impairments, verb and abstract noun superiority and the predominance of semantically related errors. Furthermore, he suggests that part of speech, morphology and word order may be preserved in this condition. This historical document has been lost in oblivion but the original ideas and their relevance for contemporary discussions merit a revival. KW - neogrammarians Y1 - 2006 U6 - https://doi.org/10.1016/S0010-9452(08)70421-0 SN - 0010-9452 VL - 42 SP - 805 EP - 810 PB - Elsevier CY - Milano ER - TY - JOUR A1 - Katterle, Martin A1 - Holzwarth, Alfred R. A1 - Jesorka, Aldo T1 - A Heck-type coupling for the synthesis of novel bridged metallochlorin-fullerene C-60 dyads N2 - A short and convenient synthesis of metallochlorin-C-60 dyads based on a Heck-type hetero coupling at the 3(2) position of a chlorin is described. p-Bromobenzaldehyde was treated with Zn-metalated 13(2)- demethoxycarbonylmethylpheophorbide a, using a palladium acetate/LiCl catalyst mixture under phase-transfer conditions in DMF at 70 degrees C. The resulting asymmetric olefin was obtained in a high trans/cis ratio. The desired trans isomer was separated and subsequently transformed into a donor-acceptor dyad by a 1,3-dipolar cycloaddition to C-60 in the presence of sarcosine in refluxing toluene. The resulting dyads are expected to undergo efficient photoinduced electron transfer and can potentially be utilized in solar energy conversion devices. Y1 - 2006 UR - http://www3.interscience.wiley.com/cgi-bin/jhome/27380/ U6 - https://doi.org/10.1002/ejoc.200500494 SN - 1434-193X ER - TY - JOUR A1 - Herzschuh, Ulrike A1 - Winter, Katja A1 - Wünnemann, Bernd A1 - Li, Shijie T1 - A general cooling trend on the central Tibetan Plateau throughout the Holocene recorded by the Lake Zigetang pollen spectra JF - Quaternary international : the journal of the International Union for Quaternary Research N2 - A 741-cm-long laminated sediment core, covering the last 10,800 years was collected from Lake Zigetang, central Tibetan Plateau (90.9 degrees E, 32.0 degrees N, 4560m a.s.l.), and analysed palynologically at 69 horizons. Biome reconstruction suggests a dominance of temperate steppe vegetation (mainly Artemisia and Poaceae) on the central Tibetan Plateau during the first half of the Holocene (10.8-4.4 cal. ka BP), while alpine steppes with desert elements (mainly Cyperaceae, Poaceae, Chenopodiaceae, and characteristic high-alpine herb families) tend to dominate the second half (4.4-0 cal. ka BP). The Artemisia/Cyperaceae ratio-a semi-quantitative measure for summer temperature-indicates a general cooling trend throughout the Holocene. Dense temperate steppe vegetation and maximum desert plant withdrawal, however, indicate that a suitable balance of wet and warm conditions for optimum vegetation growth likely occurred during the middle Holocene (7.3-4.4 cal. ka BP). Severe Early Holocene cold events have been reconstructed for 8.7-8.3 and similar to 7.4 cal. ka BP. (c) 2006 Elsevier Ltd and INQUA. All rights reserved. Y1 - 2006 U6 - https://doi.org/10.1016/j.quaint.2006.02.005 SN - 1040-6182 VL - 154 SP - 113 EP - 121 PB - Pergamon Press CY - Oxford ER - TY - JOUR A1 - Oberauer, Klaus A1 - Kliegl, Reinhold T1 - A formal model of capacity limits in working memory JF - Journal of Memory and Language N2 - A mathematical model of working-memory capacity limits is proposed on the key assumption of mutual interference between items in working memory. Interference is assumed to arise from overwriting of features shared by these items. The model was fit to time-accuracy data of memory-updating tasks from four experiments using nonlinear mixed effect (NLME) models as a framework. The model gave a good account of the data from a numerical and a spatial task version. The performance pattern in a combination of numerical and spatial updating could be explained by variations in the interference parameter: assuming less feature overlap between contents from different domains than between contents from the same domain, the model can account for double dissociations of content domains in dual-task experiments. Experiment 3 extended this idea to similarity within the verbal domain. The decline of memory accuracy with increasing memory load was steeper with phonologically similar than with dissimilar material, although processing speed was faster for the similar material. The model captured the similarity effects with a higher estimated interference parameter for the similar than for the dissimilar condition. The results are difficult to explain with alternative models, in particular models incorporating time-based decay and models assuming limited resource pools. KW - working memory KW - interference KW - capacity KW - mathematical model KW - non-linear mixed effects Y1 - 2006 UR - http://www.sciencedirect.com/science/journal/0749596X U6 - https://doi.org/10.1016/j.jml.2006.08.009 SN - 0749-596X VL - 55 IS - 4 SP - 601 EP - 626 PB - Elsevier CY - Amsterdam ER - TY - JOUR A1 - Haßler, Gerda T1 - A Fala : normalización tardía e identidad cultural Y1 - 2006 ER - TY - JOUR A1 - Balci, Kubilay A1 - Koch, Andreas A1 - Kleinpeter, Erich T1 - A comparative vibrational spectroscopic investigation of free mn-12S(2)O(2) and fn-12S(2)O(2) dithiacrown ethers based on DFT calculations N2 - A successful assignment for the fundamental bands observed in the experimental IR spectra of mn-12S(2)O(2) and fn-12S(2)O(2) dithiacrown ethers was achieved by the aid of the density functional theory (DFT) based quantum mechanical calculations carried out at the 133LYP/6-31G(d) and B3LYP/6-31 + G(d) level of theory. Two different scaling approaches, '(i) scaled quantum mechanics force field (SQM FF) methodology', and (ii) the 'scaling frequencies with dual empirical scale factors', were used in order to fit the calculated harmonic frequencies to the experimental ones. Potential energy distribution (PED) calculations were carried out to define the internal coordinate contributions to each normal mode and to define the corresponding normal modes of the molecules. The effects of the conformational differences onto the IR active normal modes of the two isomeric molecules and their corresponding experimental frequencies were discussed in the light of the calculated spectral data. Y1 - 2006 UR - http://www.sciencedirect.com/science/journal/00222860 U6 - https://doi.org/10.1016/j.molstruc.2005.10.048 SN - 0022-2860 ER - TY - JOUR A1 - Walther, T A1 - Wessel, Niels A1 - Malberg, Hagen A1 - Voss, Andreas A1 - Stepan, H A1 - Faber, R T1 - A combined technique for predicting pre-eclampsia : concurrent measurement of uterine perfusion and analysis of heart rate and blood pressure variability N2 - Objective Pre-eclampsia is a serious complication of pregnancy with high morbidity and mortality and an incidence of 3-5% in all pregnancies. Early prediction is still insufficient in clinical practice. Although most pre- eclamptic patients have pathological uterine perfusion in the second trimester, perfusion disturbance has a positive predictive accuracy (PPA) only of approximately 30%. Methods Non-invasive continuous blood pressure recordings were taken simultaneously via a finger cuff for 30 min. Time series of systolic as well as diastolic beat-to-beat pressure values were extracted to analyse heart rate and blood pressure variability and baroreflex sensitivity in 102 second- trimester pregnancies, to assess predictability for pre-eclampsia (n = 16). All women underwent Doppler investigations of the uterine arteries. Results We identified a combination of three variability and baroreflex parameters to best predict pre-eclampsia several weeks before clinical manifestation. The discriminant function of these three parameters classified patients with later pre-eclampsia with a sensitivity of 87.5%, a specificity of 83.7%, and a PPA of 50.0%. Combined with Doppler investigations of uterine arteries, PPA increased to 71.4%. Conclusions This technique of incorporating one-stop clinical assessment of uterine perfusion and variability parameters in the second trimester produces the most effective prediction of pre-eclampsia to date Y1 - 2006 ER - TY - JOUR A1 - Lettau, Kristian A1 - Warsinke, Axel A1 - Katterle, Martin A1 - Danielsson, Bengt A1 - Scheller, Frieder W. T1 - A bifunctional molecularly imprinted polymer (MIP): analysis of binding and catalysis by a thermistor N2 - Binding or catalysis? Both can be distinguished with a molecularly imprinted polymer (MIP) by the different patterns of heat generation. The catalytically active sites, like in the corresponding enzyme, generate a steady-state temperature increase. Thus, enzyme-like catalysis and antibody-analogue binding are analyzed simultaneously in a bifunctional MIP for the first time (see scheme). Y1 - 2006 UR - http://www3.interscience.wiley.com/cgi-bin/jhome/26737/ U6 - https://doi.org/10.1002/anie.200601796 ER - TY - JOUR A1 - Jürgensen, Helmut A1 - Konstantinidis, Stavros T1 - (Near-)inverses of sequences N2 - We introduce the notion of a near-inverse of a non-decreasing sequence of positive integers; near-inverses are intended to assume the role of inverses in cases when the latter cannot exist. We prove that the near-inverse of such a sequence is unique; moreover, the relation of being near-inverses of each other is symmetric, i.e. if sequence g is the near-inverse of sequence f, then f is the near-inverse of g. There is a connection, by approximations, between near- inverses of sequences and inverses of continuous strictly increasing real-valued functions which can be exploited to derive simple expressions for near-inverses Y1 - 2006 UR - http://www.informaworld.com/openurl?genre=journal&issn=0020-7160 U6 - https://doi.org/10.1080/00207160500537801 SN - 0020-7160 ER -