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151 Publications
2015 | Journal Article | LibreCat-ID: 34307
Spura T, Elgabarty H, Kühne T. “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics. 2015;17(22):14355-14359. doi:10.1039/c4cp05192k
LibreCat
| DOI
2015 | Journal Article | LibreCat-ID: 34309
Kessler J, Elgabarty H, Spura T, 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. 2015;119(31):10079-10086. doi:10.1021/acs.jpcb.5b04185
LibreCat
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2015 | Journal Article | LibreCat-ID: 41060
Atkins AJ, Bauer M, Jacob CR. High-resolution X-ray absorption spectroscopy of iron carbonyl complexes. Physical Chemistry Chemical Physics. 2015;17(21):13937-13948. doi:10.1039/c5cp01045d
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 34311
Watermann T, Elgabarty H, Sebastiani D. Phycocyanobilin in solution – a solvent triggered molecular switch. Phys Chem Chem Phys. 2014;16(13):6146-6152. doi:10.1039/c3cp54307b
LibreCat
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2014 | Journal Article | LibreCat-ID: 39700
Mirzaei J, Urbanski M, Kitzerow H-S, Hegmann T. 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. 2014;15(7):1381-1394. doi:10.1002/cphc.201301052
LibreCat
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2014 | Journal Article | LibreCat-ID: 39699
Urbanski M, Mirzaei J, Hegmann T, Kitzerow H-S. Nanoparticle Doping in Nematic Liquid Crystals: Distinction between Surface and Bulk Effects by Numerical Simulations. ChemPhysChem. 2014;15(7):1395-1404. doi:10.1002/cphc.201301054
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 41211
Bauer M. Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study. Zeitschrift für Physikalische Chemie. 2014;228(10-12):1077-1088. doi:10.1515/zpch-2014-0623
LibreCat
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2014 | Journal Article | LibreCat-ID: 41213
Schoch R, Huang H, Schünemann V, Bauer M. A New Iron-Based Carbon Monoxide Oxidation Catalyst: Structure-Activity Correlation. ChemPhysChem. 2014;15(17):3768-3775. doi:10.1002/cphc.201402551
LibreCat
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2014 | Journal Article | LibreCat-ID: 41057
Dehe D, Wang L, Müller MK, et al. A Rhodium Triphenylphosphine Catalyst for Alkene Hydrogenation Supported on Neat Superparamagnetic Iron Oxide Nanoparticles. ChemCatChem. 2014;7(1):127-136. doi:10.1002/cctc.201402615
LibreCat
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2014 | Journal Article | LibreCat-ID: 41223
Werner T, Bauer M, Riahi AM, Schramm H. A Catalytic System for the Activation of Diorganozinc Reagents. European Journal of Organic Chemistry. 2014;2014(22):4876-4883. doi:10.1002/ejoc.201402138
LibreCat
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2014 | Journal Article | LibreCat-ID: 41228
Bräunlich I, Sánchez-Ferrer A, Bauer M, et al. Polynuclear Iron(II)–Aminotriazole Spincrossover Complexes (Polymers) In Solution. Inorganic Chemistry. 2014;53(7):3546-3557. doi:10.1021/ic403035u
LibreCat
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2014 | Journal Article | LibreCat-ID: 41225
Bauer M. HERFD-XAS and valence-to-core-XES: new tools to push the limits in research with hard X-rays? Phys Chem Chem Phys. 2014;16(27):13827-13837. doi:10.1039/c4cp00904e
LibreCat
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2014 | Journal Article | LibreCat-ID: 41977
Michels R, Goerigk G, Vainio U, Gummel J, Huber K. Coaggregation of Two Anionic Azo Dyestuffs: A Combined Static Light Scattering and Small-Angle X-ray Scattering Study. The Journal of Physical Chemistry B. 2014;118(27):7618-7629. doi:10.1021/jp502347b
LibreCat
| DOI
2014 | Journal Article | LibreCat-ID: 38003
Werner T, Bauer M, Riahi AM, Schramm H. A Catalytic System for the Activation of Diorganozinc Reagents. European Journal of Organic Chemistry. 2014;2014(22):4876-4883. doi:10.1002/ejoc.201402138
LibreCat
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2013 | Journal Article | LibreCat-ID: 34312
Elgabarty H, Wolff M, Glaubitz A, Hinderberger D, Sebastiani D. First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy. Physical Chemistry Chemical Physics. 2013;15(38). doi:10.1039/c3cp51938d
LibreCat
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2013 | Journal Article | LibreCat-ID: 41235
Atkins AJ, Bauer M, Jacob CR. The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes. Physical Chemistry Chemical Physics. 2013;15(21). doi:10.1039/c3cp50999k
LibreCat
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2013 | Journal Article | LibreCat-ID: 41980
Michels R, Hertle Y, Hellweg T, Huber K. Kinetic and Structural Features of a Dyestuff Coaggregation Studied by Time-Resolved Static Light Scattering. The Journal of Physical Chemistry B. 2013;117(48):15165-15175. doi:10.1021/jp405206p
LibreCat
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2013 | Journal Article | LibreCat-ID: 41981
Michels R, Sinemus T, Hoffmann J, Brutschy B, Huber K. Co-Aggregation of Two Anionic Azo Dyestuffs at a Well-Defined Stoichiometry. The Journal of Physical Chemistry B. 2013;117(28):8611-8619. doi:10.1021/jp403985m
LibreCat
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2012 | Journal Article | LibreCat-ID: 32477
Korobeinichev OP, Paletsky AA, Kuibida LV, Gonchikzhapov MB, Shundrina IK. Reduction of flammability of ultrahigh-molecular-weight polyethylene by using triphenyl phosphate additives. Proceedings of the Combustion Institute. 2012;34(2):2699-2706. doi:10.1016/j.proci.2012.06.045
LibreCat
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2012 | Journal Article | LibreCat-ID: 35341
Medronho B, Olsson U, Schmidt C, Galvosas P. Transient and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR. Zeitschrift für Physikalische Chemie. 2012;226(11-12):1293-1314. doi:10.1524/zpch.2012.0313
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