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151 Publications
2015 | Journal Article | LibreCat-ID: 34307
T. Spura, H. Elgabarty, and T. Kühne, “‘On-the-fly’ coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer,” Physical Chemistry Chemical Physics, vol. 17, no. 22, pp. 14355–14359, 2015, doi: 10.1039/c4cp05192k.
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34309
J. Kessler et al., “Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations,” The Journal of Physical Chemistry B, vol. 119, no. 31, pp. 10079–10086, 2015, doi: 10.1021/acs.jpcb.5b04185.
LibreCat
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2015 | Journal Article | LibreCat-ID: 41060
A. J. Atkins, M. Bauer, and C. R. Jacob, “High-resolution X-ray absorption spectroscopy of iron carbonyl complexes,” Physical Chemistry Chemical Physics, vol. 17, no. 21, pp. 13937–13948, 2015, doi: 10.1039/c5cp01045d.
LibreCat
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2014 | Journal Article | LibreCat-ID: 34311
T. Watermann, H. Elgabarty, and D. Sebastiani, “Phycocyanobilin in solution – a solvent triggered molecular switch,” Phys. Chem. Chem. Phys., vol. 16, no. 13, pp. 6146–6152, 2014, doi: 10.1039/c3cp54307b.
LibreCat
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2014 | Journal Article | LibreCat-ID: 39700
J. Mirzaei, M. Urbanski, H.-S. Kitzerow, and T. Hegmann, “Synthesis of Liquid Crystal Silane-Functionalized Gold Nanoparticles and Their Effects on the Optical and Electro-Optic Properties of a Structurally Related Nematic Liquid Crystal,” ChemPhysChem, vol. 15, no. 7, pp. 1381–1394, 2014, doi: 10.1002/cphc.201301052.
LibreCat
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2014 | Journal Article | LibreCat-ID: 39699
M. Urbanski, J. Mirzaei, T. Hegmann, and H.-S. Kitzerow, “Nanoparticle Doping in Nematic Liquid Crystals: Distinction between Surface and Bulk Effects by Numerical Simulations,” ChemPhysChem, vol. 15, no. 7, pp. 1395–1404, 2014, doi: 10.1002/cphc.201301054.
LibreCat
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2014 | Journal Article | LibreCat-ID: 41211
M. Bauer, “Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study,” Zeitschrift für Physikalische Chemie, vol. 228, no. 10–12, pp. 1077–1088, 2014, doi: 10.1515/zpch-2014-0623.
LibreCat
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2014 | Journal Article | LibreCat-ID: 41213
R. Schoch, H. Huang, V. Schünemann, and M. Bauer, “A New Iron-Based Carbon Monoxide Oxidation Catalyst: Structure-Activity Correlation,” ChemPhysChem, vol. 15, no. 17, pp. 3768–3775, 2014, doi: 10.1002/cphc.201402551.
LibreCat
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2014 | Journal Article | LibreCat-ID: 41057
D. Dehe et al., “A Rhodium Triphenylphosphine Catalyst for Alkene Hydrogenation Supported on Neat Superparamagnetic Iron Oxide Nanoparticles,” ChemCatChem, vol. 7, no. 1, pp. 127–136, 2014, doi: 10.1002/cctc.201402615.
LibreCat
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2014 | Journal Article | LibreCat-ID: 41223
T. Werner, M. Bauer, A. M. Riahi, and H. Schramm, “A Catalytic System for the Activation of Diorganozinc Reagents,” European Journal of Organic Chemistry, vol. 2014, no. 22, pp. 4876–4883, 2014, doi: 10.1002/ejoc.201402138.
LibreCat
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2014 | Journal Article | LibreCat-ID: 41228
I. Bräunlich et al., “Polynuclear Iron(II)–Aminotriazole Spincrossover Complexes (Polymers) In Solution,” Inorganic Chemistry, vol. 53, no. 7, pp. 3546–3557, 2014, doi: 10.1021/ic403035u.
LibreCat
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2014 | Journal Article | LibreCat-ID: 41225
M. Bauer, “HERFD-XAS and valence-to-core-XES: new tools to push the limits in research with hard X-rays?,” Phys. Chem. Chem. Phys., vol. 16, no. 27, pp. 13827–13837, 2014, doi: 10.1039/c4cp00904e.
LibreCat
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2014 | Journal Article | LibreCat-ID: 41977
R. Michels, G. Goerigk, U. Vainio, J. Gummel, and K. Huber, “Coaggregation of Two Anionic Azo Dyestuffs: A Combined Static Light Scattering and Small-Angle X-ray Scattering Study,” The Journal of Physical Chemistry B, vol. 118, no. 27, pp. 7618–7629, 2014, doi: 10.1021/jp502347b.
LibreCat
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2014 | Journal Article | LibreCat-ID: 38003
T. Werner, M. Bauer, A. M. Riahi, and H. Schramm, “A Catalytic System for the Activation of Diorganozinc Reagents,” European Journal of Organic Chemistry, vol. 2014, no. 22, pp. 4876–4883, 2014, doi: 10.1002/ejoc.201402138.
LibreCat
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2013 | Journal Article | LibreCat-ID: 34312
H. Elgabarty, M. Wolff, A. Glaubitz, D. Hinderberger, and D. Sebastiani, “First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy,” Physical Chemistry Chemical Physics, vol. 15, no. 38, Art. no. 16082, 2013, doi: 10.1039/c3cp51938d.
LibreCat
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2013 | Journal Article | LibreCat-ID: 41235
A. J. Atkins, M. Bauer, and C. R. Jacob, “The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes,” Physical Chemistry Chemical Physics, vol. 15, no. 21, Art. no. 8095, 2013, doi: 10.1039/c3cp50999k.
LibreCat
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2013 | Journal Article | LibreCat-ID: 41980
R. Michels, Y. Hertle, T. Hellweg, and K. Huber, “Kinetic and Structural Features of a Dyestuff Coaggregation Studied by Time-Resolved Static Light Scattering,” The Journal of Physical Chemistry B, vol. 117, no. 48, pp. 15165–15175, 2013, doi: 10.1021/jp405206p.
LibreCat
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2013 | Journal Article | LibreCat-ID: 41981
R. Michels, T. Sinemus, J. Hoffmann, B. Brutschy, and K. Huber, “Co-Aggregation of Two Anionic Azo Dyestuffs at a Well-Defined Stoichiometry,” The Journal of Physical Chemistry B, vol. 117, no. 28, pp. 8611–8619, 2013, doi: 10.1021/jp403985m.
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2012 | Journal Article | LibreCat-ID: 32477
O. P. Korobeinichev, A. A. Paletsky, L. V. Kuibida, M. B. Gonchikzhapov, and I. K. Shundrina, “Reduction of flammability of ultrahigh-molecular-weight polyethylene by using triphenyl phosphate additives,” Proceedings of the Combustion Institute, vol. 34, no. 2, pp. 2699–2706, 2012, doi: 10.1016/j.proci.2012.06.045.
LibreCat
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2012 | Journal Article | LibreCat-ID: 35341
B. Medronho, U. Olsson, C. Schmidt, and P. Galvosas, “Transient and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR,” Zeitschrift für Physikalische Chemie, vol. 226, no. 11–12, pp. 1293–1314, 2012, doi: 10.1524/zpch.2012.0313.
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