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71.
Susana Chatzipapadopoulos Tobias Zentel Prof. Dr. Ralf Ludwig Matthias Lütgens Prof. Dr. Stefan Lochbrunner Prof. Dr. Oliver Kühn 《Chemphyschem》2015,16(12):2519-2523
Understanding both structure and dynamics is crucial for producing tailor‐made ionic liquids (ILs). We studied the vibrational and structural dynamics of medium versus weakly hydrogen‐bonded C?H groups of the imidazolium ring in ILs of the type [1‐alkyl‐3‐methylimidazolium][bis(trifluoromethanesulfonyl)imide] ([Cnmim][NTf2]), with n=1, 2, and 8, by time‐resolved coherent anti‐Stokes Raman scattering (CARS) and quantum‐classical hybrid (QCH) simulations. From the time series of the CARS spectra, dephasing times were extracted by modeling the full nonlinear response. From the QCH calculations, pure dephasing times were obtained by analyzing the distribution of transition frequencies. Experiments and calculations reveal larger dephasing rates for the vibrational stretching modes of C(2)?H compared with the more weakly hydrogen‐bonded C(4,5)?H. This finding can be understood in terms of different H‐bonding motifs and the fast interconversion between them. Differences in population relaxation rates are attributed to Fermi resonance interactions. 相似文献
72.
Inside Back Cover: On the Resolution Limit of Femtosecond Stimulated Raman Spectroscopy: Modelling Fifth‐Order Signals with Overlapping Pulses (ChemPhysChem 16/2015) 下载免费PDF全文
73.
We propose a form of random forests that is especially suited for functional covariates. The method is based on partitioning the functions' domain in intervals and using the functions' mean values across those intervals as predictors in regression or classification trees. This approach appears to be more intuitive to applied researchers than usual methods for functional data, while also performing very well in terms of prediction accuracy. The intervals are obtained from randomly drawn, exponentially distributed waiting times. We apply our method to data from Raman spectra on boar meat as well as near‐infrared absorption spectra. The predictive performance of the proposed functional random forests is compared with commonly used parametric and nonparametric functional methods and with a nonfunctional random forest using the single measurements of the curve as covariates. Further, we present a functional variable importance measure, yielding information about the relevance of the different parts of the predictor curves. Our variable importance curve is much smoother and hence easier to interpret than the one obtained from nonfunctional random forests. 相似文献
74.
Andreas Kirsch 《Applicable analysis》2017,96(1):70-84
In this paper, we compare the far-field operators for the full nonlinear inverse scattering problem with the Born approximation as its linearization. The Factorization Method shows that both operators share the same behavior with respect to illposedness of the inverse problem. The results are derived for acoustic and electromagnetic scattering problems and the corresponding problem in electrical impedance tomography. 相似文献
75.
A waveguide occupies infinite strip with one or several narrows on a two-dimensional (2D) plane and is governed by the Helmholtz equation with Dirichlet boundary condition. On the waveguide continuous spectrum, which coincides with a half-axis, a scattering matrix is defined. At each point of the continuous spectrum this matrix has finite size, which changes at thresholds. The thresholds form a sequence of positive numbers increasing to infinity. Approximate calculation of the scattering matrix in a threshold vicinity requires special treatment. We discuss and compare two methods of numerical approximation to the scattering matrix near a threshold. 相似文献
76.
《Angewandte Chemie (International ed. in English)》2017,56(8):2208-2211
To understand the molecular details of O2‐tolerant hydrogen cycling by a soluble NAD+‐reducing [NiFe] hydrogenase, we herein present the first bioinspired heterobimetallic S‐oxygenated [NiFe] complex as a structural and vibrational spectroscopic model for the oxygen‐inhibited [NiFe] active site. This compound and its non‐S‐oxygenated congener were fully characterized, and their electronic structures were elucidated in a combined experimental and theoretical study with emphasis on the bridging sulfenato moiety. Based on the vibrational spectroscopic properties of these complexes, we also propose novel strategies for exploring S‐oxygenated intermediates in hydrogenases and similar enzymes. 相似文献
77.
Catalytic Performance of Graphite Oxide Supported Au Nanoparticles in Aerobic Oxidation of Benzyl Alcohol: Support Effect 下载免费PDF全文
Various Au/GO catalysts were prepared by depositing Au nanoparticles on thermally- and chemically-treated graphite oxide (GO) supports using a sol-immobilization method. The surface chemistry and structure of GO supports were characterized by a series of analytical techniques including X-ray photoelectron spectroscopy, temperature-programmed desorption and Raman spectroscopy. The results show that thermal and chemical treatments have large influence on the presence of surface oxygenated groups and the crystalline structure of GO supports. A strong support effect was observed on the catalytic activity of Au/GO catalysts in the liquid phase aerobic oxidation of benzyl alcohol. Compared to the amount and the type of surface oxygen functional groups, the ordered structure of GO supports may play a more important role in determining the catalytic performance of Au/GO catalysts. 相似文献
78.
Synthesis of Cu2O/Ag Composite with Visible Light Photocatalytic Degradation Activity for in situ SERS Analysis 下载免费PDF全文
A multifunctional Cu2O/Ag micro-nanocomposite, which has the characteristics of high catalytic activities under the visible light and high surface-enhanced Raman scattering (SERS) activity, was fabricated via a facile method and employed for the in situ SERS monitoring of the photocatalytic degradation reaction of crystal violet. Through the variation of the AgNO3 concentration, Ag content on the Cu2O template can be controllably tuned, which has great influence on the SERS effect. The results indicate that Ag nanoparticles form on the Cu2O nanoframes to obtain the Cu2O/Ag nanocomposite, which can act as an excellent bifunctional platform for in situ monitoring of photocatalytic degradation of organic pollutions by SERS. 相似文献
79.
80.
We consider inverse potential scattering problems where the source of the incident waves is located on a smooth closed surface outside of the inhomogeneity of the media. The scattered waves are measured on the same surface at a fixed value of the energy. We show that these data determine the bounded potential uniquely. 相似文献