@article{37980,
  author       = {{Büttner, Hendrik and Grimmer, Christoph and Steinbauer, Johannes and Werner, Thomas}},
  issn         = {{2168-0485}},
  journal      = {{ACS Sustainable Chemistry & Engineering}},
  keywords     = {{T1, T3, CSSD}},
  number       = {{9}},
  pages        = {{4805--4814}},
  publisher    = {{American Chemical Society (ACS)}},
  title        = {{{Iron-Based Binary Catalytic System for the Valorization of CO<sub>2</sub> into Biobased Cyclic Carbonates}}},
  doi          = {{10.1021/acssuschemeng.6b01092}},
  volume       = {{4}},
  year         = {{2016}},
}

@article{37986,
  author       = {{Schirmer, Marie-Luis and Adomeit, Sven and Spannenberg, Anke and Werner, Thomas}},
  issn         = {{0947-6539}},
  journal      = {{Chemistry - A European Journal}},
  keywords     = {{T2, CSSD}},
  number       = {{7}},
  pages        = {{2458--2465}},
  publisher    = {{Wiley}},
  title        = {{{Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes}}},
  doi          = {{10.1002/chem.201503744}},
  volume       = {{22}},
  year         = {{2016}},
}

@article{37985,
  author       = {{Diebler, Johannes and Spannenberg, Anke and Werner, Thomas}},
  issn         = {{1867-3880}},
  journal      = {{ChemCatChem}},
  keywords     = {{CSSD}},
  number       = {{12}},
  pages        = {{2027--2030}},
  publisher    = {{Wiley}},
  title        = {{{Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions}}},
  doi          = {{10.1002/cctc.201600242}},
  volume       = {{8}},
  year         = {{2016}},
}

@article{37988,
  author       = {{Desens, Willi and Werner, Thomas}},
  issn         = {{1615-4150}},
  journal      = {{Advanced Synthesis and Catalysis}},
  keywords     = {{T1, CSSD}},
  number       = {{4}},
  pages        = {{622--630}},
  publisher    = {{Wiley}},
  title        = {{{Convergent Activation Concept for CO<sub>2</sub>Fixation in Carbonates}}},
  doi          = {{10.1002/adsc.201500941}},
  volume       = {{358}},
  year         = {{2016}},
}

@article{62782,
  abstract     = {{<jats:title>Abstract</jats:title><jats:p>A finite strain micro‐sphere framework for hyperelastic solids elaborated by Carol et al. is extended towards the modelling of phase transformations in order to simulate polycrystalline solids under large deformations such as, e.g., shape memory alloys and shape memory polymers. The implemented phase transformation mechanism is based on statistical physics and is not restricted in terms of the number of solid material phases that can be considered, though we restrict the provided examples to two phases for the sake of conceptual clarity. The specifically chosen non‐quadratic format of the Helmholtz free energy functions considered on the micro‐plane level includes Bain‐type transformation strains for each of the phases considered. Following the Voigt assumption on the micro‐scale, identical total micro‐stretches act in each of the material phases, where a multiplicative decomposition into elastic and transformation‐related contributions is applied. (© 2016 Wiley‐VCH Verlag GmbH &amp; Co. KGaA, Weinheim)</jats:p>}},
  author       = {{Ostwald, Richard and Bartel, Thorsten and Menzel, Andreas}},
  issn         = {{1617-7061}},
  journal      = {{PAMM}},
  number       = {{1}},
  pages        = {{381--382}},
  publisher    = {{Wiley}},
  title        = {{{Extending a finite strain hyperelastic micro‐sphere framework towards phase transformations}}},
  doi          = {{10.1002/pamm.201610179}},
  volume       = {{16}},
  year         = {{2016}},
}

@inbook{62857,
  abstract     = {{The recovery of rare earth metals from secondary sources has attracted much attention due to their ever expanding demand in the high-tech industry. The studies reported here focus on the hydrometallurgical recovery of lanthanum and cerium from spent fluid catalytic cracking (FCC) catalysts in a two-step process: leaching with nitric acid and solvent extraction by tri-n-butyl phosphate (TBP) and di(2-ethylhexyl)phosphoric acid (D2EHPA). The experiments show a high dissolution yield of about 93% lanthanum and 42% cerium in a single leaching step with 2 M (126 g/L) HNO3 at 80 °C; only 11% aluminum has been dissolved simultaneously. In the subsequent solvent extraction step the best results for this leach liquor could be achieved using a 1:1 mixture of 25% (v/v) TBP (0.92 M) and 25% (v/v) D2EHPA (0.76 M) in n-decane without the need for any pH adjustment. In that case La(III) and Ce(III) can be extracted with 60% and 74% yield respectively in one stage from the majority of accompanying matrix elements. In particular no extraction of Al(III) could be observed under these conditions.}},
  author       = {{Wenzel, M. and Schnaars, Kathleen and Kelly, N. and Götzke, L. and Robles, S. M. and Kretschmer, K. and Le, Phuc Nguyen and Tung, Dang Thanh and Luong, Nguyen Huu and Duc, Nguyen Anh and Sy, Dang Van and Gloe, K. and Weigand, J. J.}},
  booktitle    = {{Rare Metal Technology 2016}},
  isbn         = {{9783319486161}},
  publisher    = {{Springer International Publishing}},
  title        = {{{Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts}}},
  doi          = {{10.1007/978-3-319-48135-7_4}},
  year         = {{2016}},
}

@article{10024,
  abstract     = {{The influence of electronic many-body interactions, spin-orbit coupling, and thermal lattice vibrations on the electronic structure of lithium niobate is calculated from first principles. Self-energy calculations in the GW approximation show that the inclusion of self-consistency in the Green function G and the screened Coulomb potential W opens the band gap far stronger than found in previous G0W0 calculations but slightly overestimates its actual value due to the neglect of excitonic effects in W. A realistic frozen-lattice band gap of about 5.9 eV is obtained by combining hybrid density functional theory with the QSGW0 scheme. The renormalization of the band gap due to electron-phonon coupling, derived here using molecular dynamics as well as density functional perturbation theory, reduces this value by about 0.5 eV at room temperature. Spin-orbit coupling does not noticeably modify the fundamental gap but gives rise to a Rashba-like spin texture in the conduction band.}},
  author       = {{Riefer, Arthur and Friedrich, Michael and Sanna, Simone and Gerstmann, Uwe and Schindlmayr, Arno and Schmidt, Wolf Gero}},
  issn         = {{2469-9969}},
  journal      = {{Physical Review B}},
  number       = {{7}},
  publisher    = {{American Physical Society}},
  title        = {{{LiNbO3 electronic structure: Many-body interactions, spin-orbit coupling, and thermal effects}}},
  doi          = {{10.1103/PhysRevB.93.075205}},
  volume       = {{93}},
  year         = {{2016}},
}

@article{10025,
  abstract     = {{The phonon dispersions of the ferro‐ and paraelectric phase of LiTaO3 are calculated within density‐functional perturbation theory. The longitudinal optical phonon modes are theoretically derived and compared with available experimental data. Our results confirm the recent phonon assignment proposed by Margueron et al. [J. Appl. Phys. 111, 104105 (2012)] on the basis of spectroscopical studies. A comparison with the phonon band structure of the related material LiNbO3 shows minor differences that can be traced to the atomic‐mass difference between Ta and Nb. The presence of phonons with imaginary frequencies for the paraelectric phase suggests that it does not correspond to a minimum energy structure, and is compatible with an order‐disorder type phase transition.}},
  author       = {{Friedrich, Michael and Schindlmayr, Arno and Schmidt, Wolf Gero and Sanna, Simone}},
  issn         = {{1521-3951}},
  journal      = {{Physica Status Solidi B}},
  number       = {{4}},
  pages        = {{683--689}},
  publisher    = {{Wiley-VCH}},
  title        = {{{LiTaO3 phonon dispersion and ferroelectric transition calculated from first principles}}},
  doi          = {{10.1002/pssb.201552576}},
  volume       = {{253}},
  year         = {{2016}},
}

@article{13492,
  author       = {{Tebi, Stefano and Aldahhak, Hazem and Serrano, Giulia and Schöfberger, Wolfgang and Rauls, Eva and Schmidt, Wolf Gero and Koch, Reinhold and Müllegger, Stefan}},
  issn         = {{0957-4484}},
  journal      = {{Nanotechnology}},
  title        = {{{Manipulation resolves non-trivial structure of corrole monolayer on Ag(111)}}},
  doi          = {{10.1088/0957-4484/27/2/025704}},
  volume       = {{27}},
  year         = {{2016}},
}

@article{13491,
  author       = {{Schöfberger, Wolfgang and Faschinger, Felix and Chattopadhyay, Samir and Bhakta, Snehadri and Mondal, Biswajit and Elemans, Johannes A. A. W. and Müllegger, Stefan and Tebi, Stefano and Koch, Reinhold and Klappenberger, Florian and Paszkiewicz, Mateusz and Barth, Johannes V. and Rauls, Eva and Aldahhak, Hazem and Schmidt, Wolf Gero and Dey, Abhishek}},
  issn         = {{1433-7851}},
  journal      = {{Angewandte Chemie International Edition}},
  pages        = {{2350--2355}},
  title        = {{{A Bifunctional Electrocatalyst for Oxygen Evolution and Oxygen Reduction Reactions in Water}}},
  doi          = {{10.1002/anie.201508404}},
  year         = {{2016}},
}

@article{13476,
  author       = {{Vollmers, Nora Jenny and Müller, Patrick and Hoffmann, Alexander and Herres-Pawlis, Sonja and Rohrmüller, Martin and Schmidt, Wolf Gero and Gerstmann, Uwe and Bauer, Matthias}},
  issn         = {{0020-1669}},
  journal      = {{Inorganic Chemistry}},
  pages        = {{11694--11706}},
  title        = {{{Experimental and Theoretical High-Energy-Resolution X-ray Absorption Spectroscopy: Implications for the Investigation of the Entatic State}}},
  doi          = {{10.1021/acs.inorgchem.6b01704}},
  volume       = {{55}},
  year         = {{2016}},
}

@article{13477,
  author       = {{Witte, Matthias and Grimm-Lebsanft, Benjamin and Goos, Arne and Binder, Stephan and Rübhausen, Michael and Bernard, Martin and Neuba, Adam and Gorelsky, Serge and Gerstmann, Uwe and Henkel, Gerald and Schmidt, Wolf Gero and Herres-Pawlis, Sonja}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  number       = {{23-24}},
  pages        = {{2181--2192}},
  title        = {{{Optical response of the Cu2S2diamond core in Cu2II(NGuaS)2Cl2}}},
  doi          = {{10.1002/jcc.24439}},
  volume       = {{37}},
  year         = {{2016}},
}

@article{13479,
  author       = {{Lücke, Andreas and Ortmann, Frank and Panhans, Michel and Sanna, Simone and Rauls, Eva and Gerstmann, Uwe and Schmidt, Wolf Gero}},
  issn         = {{1520-6106}},
  journal      = {{The Journal of Physical Chemistry B}},
  pages        = {{5572--5580}},
  title        = {{{Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles}}},
  doi          = {{10.1021/acs.jpcb.6b03598}},
  volume       = {{120}},
  year         = {{2016}},
}

@article{13480,
  author       = {{Paulheim, A. and Marquardt, C. and Aldahhak, Hazem and Rauls, E. and Schmidt, Wolf Gero and Sokolowski, M.}},
  issn         = {{1932-7447}},
  journal      = {{The Journal of Physical Chemistry C}},
  pages        = {{11926--11937}},
  title        = {{{Inhomogeneous and Homogeneous Line Broadening of Optical Spectra of PTCDA Molecules Adsorbed at Step Edges of Alkali Halide Surfaces}}},
  doi          = {{10.1021/acs.jpcc.6b01956}},
  volume       = {{10}},
  year         = {{2016}},
}

@article{13485,
  author       = {{Sanna, S. and Dues, C. and Schmidt, Wolf Gero and Timmer, F. and Wollschläger, J. and Franz, M. and Appelfeller, S. and Dähne, M.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{19}},
  title        = {{{Rare-earth silicide thin films on the Si(111) surface}}},
  doi          = {{10.1103/physrevb.93.195407}},
  volume       = {{93}},
  year         = {{2016}},
}

@article{13487,
  author       = {{Witte, M. and Gerstmann, Uwe and Neuba, Adam and Henkel, G. and Schmidt, Wolf Gero}},
  issn         = {{0192-8651}},
  journal      = {{Journal of Computational Chemistry}},
  pages        = {{1005--1018}},
  title        = {{{Density functional theory of the CuA-like Cu2S2 diamond core in Cu 2II(NGuaS)2Cl2}}},
  doi          = {{10.1002/jcc.24289}},
  volume       = {{37}},
  year         = {{2016}},
}

@article{13481,
  author       = {{Jeckelmann, Eric and Sanna, Simone and Schmidt, Wolf Gero and Speiser, Eugen and Esser, Norbert}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{24}},
  title        = {{{Grand canonical Peierls transition in In/Si(111)}}},
  doi          = {{10.1103/physrevb.93.241407}},
  volume       = {{93}},
  year         = {{2016}},
}

@article{13478,
  author       = {{Speiser, E. and Esser, N. and Wippermann, S. and Schmidt, Wolf Gero}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{7}},
  title        = {{{Surface vibrational Raman modes of In:Si(111)(4×1)and(8×2)nanowires}}},
  doi          = {{10.1103/physrevb.94.075417}},
  volume       = {{94}},
  year         = {{2016}},
}

@article{13488,
  author       = {{Miccoli, I. and Edler, F. and Pfnür, H. and Appelfeller, S. and Dähne, M. and Holtgrewe, K. and Sanna, S. and Schmidt, Wolf Gero and Tegenkamp, C.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  title        = {{{Atomic size effects studied by transport in single silicide nanowires}}},
  doi          = {{10.1103/physrevb.93.125412}},
  year         = {{2016}},
}

@article{13458,
  author       = {{Liebhaber, M. and Halbig, B. and Bass, U. and Geurts, J. and Neufeld, Sergej and Sanna, S. and Schmidt, Wolf Gero and Speiser, E. and Räthel, J. and Chandola, S. and Esser, N.}},
  issn         = {{2469-9950}},
  journal      = {{Physical Review B}},
  number       = {{23}},
  title        = {{{Vibration eigenmodes of the Au-(5×2)/Si(111) surface studied by Raman spectroscopy and first-principles calculations}}},
  doi          = {{10.1103/physrevb.94.235304}},
  volume       = {{94}},
  year         = {{2016}},
}