@article{15942, author = {{Reuter, Corin and Tröster, Thomas}}, issn = {{0263-8231}}, journal = {{Thin-Walled Structures}}, pages = {{1--9}}, title = {{{Crashworthiness and numerical simulation of hybrid aluminium-CFRP tubes under axial impact}}}, doi = {{10.1016/j.tws.2017.03.034}}, volume = {{117}}, year = {{2017}}, } @article{15944, author = {{Striewe, Jan André and Reuter, Corin and Sauerland, Kim-Henning and Tröster, Thomas}}, issn = {{0263-8231}}, journal = {{Thin-Walled Structures}}, pages = {{501--508}}, title = {{{Manufacturing and crashworthiness of fabric-reinforced thermoplastic composites}}}, doi = {{10.1016/j.tws.2017.11.011}}, year = {{2017}}, } @phdthesis{16332, author = {{Stührenberg, Kai}}, title = {{{Phenanthroline-basierte Kupferkomplexe für Wasserspaltungsanwendungen}}}, doi = {{10.17619/UNIPB/1-253}}, year = {{2017}}, } @inproceedings{13156, abstract = {{Liner carriers change their network on a regular basis, and they are therefore interested in a practical evaluation of the impact these changes have on the cargo flows in their networks. Despite great advancements in the practical applicability of network evaluators in recent years, vessel deployment continues to be considered as an input into the problem, rather than a decision. In this paper, we propose an extension of a state-of-the-art mixed integer programming model for the LSCAP that incorporates the optimization of vessel count and vessel classes for each service. We perform a computational analysis on liner shipping networks of different sizes and compare our optimized results to fixed deployment scenarios. By integrating fleet deployment decisions into the cargo allocation problem, liner carriers can increase the profitability of their networks by at least 2.8 to 16.9{\%} and greatly enhance their decision making.}}, author = {{Müller, Daniel and Guericke, Stefan and Tierney, Kevin}}, booktitle = {{Computational Logistics}}, editor = {{Bektac, Tolga and Coniglio, Stefano and Martinez-Sykora, Antonio and Voß, Stefan}}, isbn = {{978-3-319-68496-3}}, pages = {{306--320}}, publisher = {{Springer International Publishing}}, title = {{{Integrating Fleet Deployment into the Liner Shipping Cargo Allocation Problem}}}, year = {{2017}}, } @inproceedings{13157, author = {{Ansotegui, Carlos and Pon, Josep and Sellmann, Meinolf and Tierney, Kevin}}, booktitle = {{AAAI}}, pages = {{765--772}}, title = {{{Reactive Dialectic Search Portfolios for MaxSAT.}}}, year = {{2017}}, } @article{13187, abstract = {{Abstract The reaction of Cu(I) bisguanidine complexes with nitric oxide and the formation of intermediate species were monitored via UV-vis spectroscopy at low temperature, with the occurrence of characteristic absorption bands. The origin of the emerging species and their character were substantiated by electron paramagnetic resonance (EPR) measurements and density functional theory (DFT) studies showing a delocalized {CuNO}11 radical species. Furthermore, this system was transferred to the SuperFocus mixer setup, which allows rapid mixing and the determination of decay constants at ambient temperatures of the thermally sensitive species. However, these experiments demonstrated the limits of these systems, such as the NO saturation in organic solvents and a preferably precise temperature control within the SuperFocus mixer, which should be addressed in the future.}}, author = {{Oppermann, Alexander and Laurini, Larissa and Etscheidt, Fabian and Hollmann, Katharina and Strassl, Florian and Hoffmann, Alexander and Schurr, Daniela and Dittmeyer, Roland and Rinke, Günter and Herres-Pawlis, Sonja}}, journal = {{Chemical Engineering \& Technology}}, keywords = {{Copper guanidine complexes, Nitric oxide, SuperFocus mixer}}, number = {{8}}, pages = {{1475--1483}}, title = {{{Detection of Copper Bisguanidine NO Adducts by UV-vis Spectroscopy and a SuperFocus Mixer}}}, doi = {{10.1002/ceat.201600691}}, volume = {{40}}, year = {{2017}}, } @article{13200, author = {{Gruzberg, Ilya and Klümper, Andreas and Nuding, Win and Sedrakyan, Ara}}, journal = {{Phys. Rev. B}}, pages = {{125414}}, publisher = {{American Physical Society}}, title = {{{Geometrically Disordered Network Models, Quenched Quantum Gravity, and Critical Behavior at Quantum Hall Plateau Transitions}}}, doi = {{10.1103/PhysRevB.95.125414}}, volume = {{95}}, year = {{2017}}, } @article{13238, abstract = {{A numerically efficient yet highly accurate implementation of the crystal orbital Hamilton population (COHP) scheme for plane-wave calculations is presented. It is based on the projector-augmented wave (PAW) formalism in combination with norm-conserving pseudopotentials and allows to extract chemical interactions between atoms from band-structure calculations even for large and complex systems. The potential of the present COHP implementation is demonstrated by an in-depth analysis of the intensively investigated metal-insulator transition in atomic-scale indium wires self-assembled on the Si(111) surface. Thereby bond formation between In atoms of adjacent zigzag chains is found to be instrumental for the phase change. © 2017 Wiley Periodicals, Inc.}}, author = {{Lücke, Andreas and Gerstmann, Uwe and Kühne, Thomas D. and Schmidt, Wolf G.}}, journal = {{Journal of Computational Chemistry}}, keywords = {{density functional theory, bonding, crystal orbital Hamilton population, indium nanowires, phase transition}}, number = {{26}}, pages = {{2276--2282}}, title = {{{Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition}}}, doi = {{10.1002/jcc.24878}}, volume = {{38}}, year = {{2017}}, } @article{13239, author = {{Azadi, Sam and Kühne, Thomas D.}}, journal = {{The Journal of Chemical Physics}}, number = {{8}}, pages = {{084503}}, title = {{{High-pressure hydrogen sulfide by diffusion quantum Monte Carlo}}}, doi = {{10.1063/1.4976836}}, volume = {{146}}, year = {{2017}}, } @article{13242, abstract = {{Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction on a recently developed potential energy surface which employs neutral network fitting based on permutational invariant polynomials are reported. The quantum dynamics calculations use the quantum transition state concept and the multi-layer multi-configurational time-dependent Hartree approach and study the reaction process in full-dimensionality for vanishing total angular momentum. A detailed comparison with previous results obtained on other high-level potential energy surfaces is given. The connection between the level of quantum state resolution and the sensitivity of the results on differences in the potential energy surfaces is highlighted. Employing a decomposition of the total reactivity into contributions of the different vibrational states of the activated complex, it is found that differences between the potential energy surfaces are mainly related to the umbrella motion of the methyl group.}}, author = {{Ellerbrock, Roman and Manthe, Uwe}}, issn = {{0301-0104}}, journal = {{Chemical Physics}}, pages = {{106 -- 112}}, title = {{{H+CH4→H2+CH3 Initial State-Selected Reaction Probabilities on Different Potential Energy Surfaces}}}, doi = {{https://doi.org/10.1016/j.chemphys.2016.08.032}}, volume = {{482}}, year = {{2017}}, } @article{13276, author = {{Rutkai, Gábor and Köster, Andreas and Guevara-Carrion, Gabriela and Janzen, Tatjana and Schappals, Michael and Glass, Colin W. and Bernreuther, Martin and Wafai, Amer and Stephan, Simon and Kohns, Maximilian and Reiser, Steffen and Deublein, Stephan and Horsch, Martin and Hasse, Hans and Vrabec, Jadran}}, issn = {{0010-4655}}, journal = {{Computer Physics Communications}}, pages = {{343--351}}, title = {{{ms2: A Molecular Simulation Tool for Thermodynamic Properties, Release 3.0}}}, doi = {{10.1016/j.cpc.2017.07.025}}, volume = {{221}}, year = {{2017}}, } @article{13277, author = {{Köster, Andreas and Mausbach, Peter and Vrabec, Jadran}}, journal = {{The Journal of Chemical Physics}}, number = {{14}}, pages = {{144502}}, title = {{{Premelting, Solid-Fluid Equilibria, and Thermodynamic Properties in the High Density Region Based on the Lennard-Jones Potential}}}, doi = {{10.1063/1.4990667}}, volume = {{147}}, year = {{2017}}, } @article{13278, author = {{Fingerhut, Robin and Chen, Wei-Lin and Schedemann, Andre and Cordes, Wilfried and Rarey, Jürgen and Hsieh, Chieh-Ming and Vrabec, Jadran and Lin, Shiang-Tai}}, journal = {{Industrial & Engineering Chemistry Research}}, number = {{35}}, pages = {{9868--9884}}, title = {{{Comprehensive Assessment of COSMO-SAC Models for Predictions of Fluid-Phase Equilibria}}}, doi = {{10.1021/acs.iecr.7b01360}}, volume = {{56}}, year = {{2017}}, } @article{13279, author = {{Schappals, Michael and Mecklenfeld, Andreas and Kröger, Leif and Botan, Vitalie and Köster, Andreas and Stephan, Simon and García, Edder J. and Rutkai, Gabor and Raabe, Gabriele and Klein, Peter and Leonhard, Kai and Glass, Colin W. and Lenhard, Johannes and Vrabec, Jadran and Hasse, Hans}}, journal = {{Journal of Chemical Theory and Computation}}, number = {{9}}, pages = {{4270--4280}}, title = {{{Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom}}}, doi = {{10.1021/acs.jctc.7b00489}}, volume = {{13}}, year = {{2017}}, } @article{13280, author = {{Muñoz-Muñoz, Y. Mauricio and Hsieh, Chieh-Ming and Vrabec, Jadran}}, journal = {{The Journal of Physical Chemistry B}}, number = {{21}}, pages = {{5374--5384}}, title = {{{Understanding the Differing Fluid Phase Behavior of Cyclohexane + Benzene and Their Hydroxylated or Aminated Forms}}}, doi = {{10.1021/acs.jpcb.7b02494}}, volume = {{121}}, year = {{2017}}, } @article{13281, author = {{Rutkai, Gábor and Thol, Monika and Span, Roland and Vrabec, Jadran}}, journal = {{Molecular Physics}}, number = {{9-12}}, pages = {{1104--1121}}, publisher = {{Taylor & Francis}}, title = {{{How Well Does the Lennard-Jones Potential Represent the Thermodynamic Properties of Noble Gases?}}}, doi = {{10.1080/00268976.2016.1246760}}, volume = {{115}}, year = {{2017}}, } @article{13290, author = {{Bouldi, N. and Vollmers, N. J. and Delpy-Laplanche, C. G. and Joly, Y. and Juhin, A. and Sainctavit, Ph. and Brouder, Ch. and Calandra, M. and Paulatto, L. and Mauri, F. and Gerstmann, Uwe}}, journal = {{Physical Review B}}, number = {{8}}, pages = {{085123}}, publisher = {{American Physical Society}}, title = {{{X-Ray Magnetic and Natural Circular Dichroism from First Principles: Calculation of K- and L1-Edge Spectra}}}, doi = {{10.1103/physrevb.96.085123}}, volume = {{96}}, year = {{2017}}, } @article{10020, author = {{Landmann, M. and Rauls, E. and Schmidt, Wolf Gero}}, issn = {{2469-9950}}, journal = {{Physical Review B}}, title = {{{Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blendeAlxGa1−xN/AlyGa1−yNcomposites}}}, doi = {{10.1103/physrevb.95.155310}}, year = {{2017}}, } @inproceedings{13334, author = {{Podzimski, Reinold and Duc, Huynh Thanh and Meier, Torsten}}, booktitle = {{Ultrafast Phenomena and Nanophotonics XXI}}, editor = {{Betz, Markus and Elezzabi, Abdulhakem Y.}}, publisher = {{SPIE}}, title = {{{A microscopic approach to ultrafast near band gap photocurrents in bulk semiconductors}}}, doi = {{10.1117/12.2250299}}, volume = {{10102}}, year = {{2017}}, } @article{13288, author = {{Driben, R. and Konotop, V. V. and Meier, Torsten and Yulin, A. V.}}, issn = {{2045-2322}}, journal = {{Scientific Reports}}, number = {{1}}, title = {{{Bloch oscillations sustained by nonlinearity}}}, doi = {{10.1038/s41598-017-03400-w}}, volume = {{7}}, year = {{2017}}, }