@article{62785,
  abstract     = {{<jats:title>SUMMARY</jats:title><jats:p>We introduce a material model for the simulation of polycrystalline materials undergoing solid‐to‐solid phase‐transformations. As a basis, we present a scalar‐valued phase‐transformation model where a Helmholtz free energy function depending on volumetric and deviatoric strain measures is assigned to each phase. The analysis of the related overall Gibbs energy density allows for the calculation of energy barriers. With these quantities at hand, we use a statistical‐physics‐based approach to determine the resulting evolution of volume fractions. Though the model facilitates to take into account an arbitrary number of solid phases of the underlying material, we restrict this work to the simulation of phase‐transformations between an austenitic parent phase and a martensitic tension and compression phase. The scalar model is embedded into a computational micro‐sphere formulation in view of the simulation of three‐dimensional boundary value problems. The final modelling approach necessary for macroscopic simulations is accomplished by a finite element formulation, where the local material behaviour at each integration point is governed by the response of the micro‐sphere model.Copyright © 2014 John Wiley &amp; Sons, Ltd.</jats:p>}},
  author       = {{Ostwald, Richard and Bartel, Thorsten and Menzel, Andreas}},
  issn         = {{0029-5981}},
  journal      = {{International Journal for Numerical Methods in Engineering}},
  number       = {{12}},
  pages        = {{851--877}},
  publisher    = {{Wiley}},
  title        = {{{A Gibbs‐energy‐barrier‐based computational micro‐sphere model for the simulation of martensitic phase‐transformations}}},
  doi          = {{10.1002/nme.4601}},
  volume       = {{97}},
  year         = {{2014}},
}

@article{62786,
  author       = {{Ostwald, Richard and Tiffe, Marcel and Bartel, Thorsten and Zabel, Andreas and Menzel, Andreas and Biermann, Dirk}},
  issn         = {{0924-0136}},
  journal      = {{Journal of Materials Processing Technology}},
  number       = {{8}},
  pages        = {{1516--1523}},
  publisher    = {{Elsevier BV}},
  title        = {{{Towards the multi-scale simulation of martensitic phase-transformations: An efficient post-processing approach applied to turning processes}}},
  doi          = {{10.1016/j.jmatprotec.2014.02.022}},
  volume       = {{214}},
  year         = {{2014}},
}

@article{10036,
  author       = {{Hölscher, Rebecca and Schmidt, Wolf Gero and Sanna, Simone}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{10213--10220}},
  title        = {{{Modeling LiNbO3 Surfaces at Ambient Conditions}}},
  doi          = {{10.1021/jp502936f}},
  year         = {{2014}},
}

@article{13510,
  author       = {{Hoffmann, Alexander and Rohrmüller, Martin and Jesser, Anton and dos Santos Vieira, Ines and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  number       = {{29-30}},
  pages        = {{2146--2161}},
  title        = {{{Geometrical and optical benchmarking of copper(II) guanidine-quinoline complexes: Insights from TD-DFT and many-body perturbation theory (part II)}}},
  doi          = {{10.1002/jcc.23740}},
  volume       = {{35}},
  year         = {{2014}},
}

@article{13509,
  author       = {{Oh, Deok Mahn and Wippermann, S. and Schmidt, Wolf Gero and Yeom, Han Woong}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{15}},
  title        = {{{Oxygen adsorbates on the Si(111)4×1-In metallic atomic wire: Scanning tunneling microscopy and density-functional theory calculations}}},
  doi          = {{10.1103/physrevb.90.155432}},
  volume       = {{90}},
  year         = {{2014}},
}

@article{13511,
  author       = {{Landmann, M and Köhler, T and Rauls, E and Frauenheim, T and Schmidt, Wolf Gero}},
  issn         = {{0953-8984}},
  journal      = {{Journal of Physics: Condensed Matter}},
  title        = {{{The atomic structure of ternary amorphous TixSi1−xO2hybrid oxides}}},
  doi          = {{10.1088/0953-8984/26/25/253201}},
  volume       = {{26}},
  year         = {{2014}},
}

@article{13513,
  author       = {{Gerstmann, Uwe and Vollmers, N. J. and Lücke, A. and Babilon, M. and Schmidt, Wolf Gero}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{16}},
  title        = {{{Rashba splitting and relativistic energy shifts in In/Si(111) nanowires}}},
  doi          = {{10.1103/physrevb.89.165431}},
  volume       = {{89}},
  year         = {{2014}},
}

@article{13516,
  author       = {{Sanna, S. and Schmidt, Wolf Gero and Rode, S. and Klassen, S. and Kühnle, A.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{7}},
  title        = {{{Unraveling theLiNbO3X-cut surface by atomic force microscopy and density functional theory}}},
  doi          = {{10.1103/physrevb.89.075403}},
  volume       = {{89}},
  year         = {{2014}},
}

@article{13514,
  author       = {{Li, Yanlu and Schmidt, Wolf Gero and Sanna, S.}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{9}},
  title        = {{{IntrinsicLiNbO3point defects from hybrid density functional calculations}}},
  doi          = {{10.1103/physrevb.89.094111}},
  volume       = {{89}},
  year         = {{2014}},
}

@article{13512,
  author       = {{Sanna, Simone and Schmidt, Wolf Gero and Thissen, Peter}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{8007--8013}},
  title        = {{{Formation of Hydroxyl Groups at Calcium-Silicate-Hydrate (C-S-H): Coexistence of Ca–OH and Si–OH on Wollastonite(001)}}},
  doi          = {{10.1021/jp500170t}},
  volume       = {{118}},
  year         = {{2014}},
}

@article{13515,
  author       = {{Sanna, S. and Hölscher, R. and Schmidt, Wolf Gero}},
  issn         = {{0169-4332}},
  journal      = {{Applied Surface Science}},
  pages        = {{70--78}},
  title        = {{{Temperature dependent LiNbO3(0001): Surface reconstruction and surface charge}}},
  doi          = {{10.1016/j.apsusc.2014.01.104}},
  year         = {{2014}},
}

@article{13508,
  author       = {{Guo, Q. and Paulheim, A. and Sokolowski, M. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{29911--29918}},
  title        = {{{Adsorption of PTCDA on Terraces and at Steps Sites of the KCl(100) Surface}}},
  doi          = {{10.1021/jp509663s}},
  volume       = {{118}},
  year         = {{2014}},
}

@article{15864,
  abstract     = {{Starting from the extended Su-Schrieffer-Heeger model, multiband semiconductor Bloch equations are formulated in momentum space and applied to the analysis of the linear optical response of semiconducting carbon nanotubes (SCNTs). This formalism includes the coupling of electron-hole pair excitations between different valence and conduction bands, originating from the electron-hole Coulomb attraction. The influence of these couplings, which are referred to as nondiagonal interband Coulomb interaction (NDI-CI), on the linear excitonic absorption spectra is investigated and discussed for light fields polarized parallel to the tube direction. The results show that the intervalley NDI-CI leads to a significant increase of the band gap and a decrease of the exciton binding energy that results in a blueshift of the lowest-frequency excitonic absorption peak. The strength of these effects depends on the symmetry of the SCNT. Furthermore, for zigzag SCNTs with higher symmetry other nonintervalley NDI-CI terms also affect the spectral positions of excitonic absorption peaks.}},
  author       = {{Liu, Hong and Schumacher, Stefan and Meier, Torsten}},
  issn         = {{1098-0121}},
  journal      = {{Physical Review B}},
  number       = {{15}},
  title        = {{{Influence of Coulomb-induced band couplings on linear excitonic absorption spectra of semiconducting carbon nanotubes}}},
  doi          = {{10.1103/physrevb.89.155407}},
  volume       = {{89}},
  year         = {{2014}},
}

@inproceedings{15865,
  author       = {{Lewandowski, P. and Ardizzone, V. and Tse, Y. C. and Kwong, N. H. and Luk, M. H. and Lücke, A. and Abbarchi, M. and Bloch, J. and Baudin, E. and Galopin, E. and Lemaître, A. and Leung, P. T. and Roussignol, Ph. and Binder, R. and Tignon, J. and Schumacher, Stefan}},
  booktitle    = {{Ultrafast Phenomena and Nanophotonics XVIII}},
  editor       = {{Betz, Markus and Elezzabi, Abdulhakem Y. and Song, Jin-Joo and Tsen, Kong-Thon}},
  title        = {{{Formation and control of transverse patterns in a quantum fluid of microcavity polaritons}}},
  doi          = {{10.1117/12.2037174}},
  year         = {{2014}},
}

@article{7485,
  author       = {{Wiebeler, Christian and Bader, Christina A. and Meier, Cedrik and Schumacher, Stefan}},
  issn         = {{1463-9076}},
  journal      = {{Phys. Chem. Chem. Phys.}},
  number       = {{28}},
  pages        = {{14531--14538}},
  publisher    = {{Royal Society of Chemistry (RSC)}},
  title        = {{{Optical spectrum, perceived color, refractive index, and non-adiabatic dynamics of the photochromic diarylethene CMTE}}},
  doi          = {{10.1039/c3cp55490b}},
  volume       = {{16}},
  year         = {{2014}},
}

@article{15863,
  author       = {{Vollbrecht, Joachim and Bock, Harald and Wiebeler, Christian and Schumacher, Stefan and Kitzerow, Heinz-Siegfried}},
  issn         = {{0947-6539}},
  journal      = {{Chemistry - A European Journal}},
  pages        = {{12026--12031}},
  title        = {{{Polycyclic Aromatic Hydrocarbons Obtained by Lateral Core Extension of Mesogenic Perylenes: Absorption and Optoelectronic Properties}}},
  doi          = {{10.1002/chem.201403287}},
  year         = {{2014}},
}

@article{15861,
  author       = {{Riesen, Hans and Wiebeler, Christian and Schumacher, Stefan}},
  issn         = {{1089-5639}},
  journal      = {{The Journal of Physical Chemistry A}},
  pages        = {{5189--5195}},
  title        = {{{Optical Spectroscopy of Graphene Quantum Dots: The Case of C132}}},
  doi          = {{10.1021/jp502753a}},
  year         = {{2014}},
}

@inproceedings{63087,
  author       = {{Dettweiler, Yvonne and Fechner, Sabine}},
  booktitle    = {{Naturwissenschaftliche Bildung zwischen Science- und Fachunterricht (pp. 594-596)}},
  editor       = {{Bernholt, Sascha}},
  publisher    = {{IPN-Verlag}},
  title        = {{{Konzeptverständnis durch Vernetzung von Repräsentationsebenen}}},
  year         = {{2014}},
}

@inproceedings{63086,
  author       = {{Bulte, Astrid and Prins, Gjalt and Fechner, Sabine}},
  booktitle    = {{International Conference on Chemical Education (ICCE), Toronto, Canada}},
  title        = {{{Challenges in implementing context-concept approaches on a larger scale – The case of the Netherlands}}},
  year         = {{2014}},
}

@inproceedings{63088,
  author       = {{Fechner, Sabine and Romero, Martha and Quesada, A.}},
  booktitle    = {{Educating the Educators Conference, Essen, Germany}},
  title        = {{{Challenges of designing and disseminating an inquiry-based and workplace-related task in chemistry}}},
  year         = {{2014}},
}