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151 Publications


2015 | Journal Article | LibreCat-ID: 34307
“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
T. Spura, H. Elgabarty, T. Kühne, Physical Chemistry Chemical Physics 17 (2015) 14355–14359.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 34309
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations
J. Kessler, H. Elgabarty, T. Spura, K. Karhan, P. Partovi-Azar, A.A. Hassanali, T. Kühne, The Journal of Physical Chemistry B 119 (2015) 10079–10086.
LibreCat | DOI
 

2015 | Journal Article | LibreCat-ID: 41060
High-resolution X-ray absorption spectroscopy of iron carbonyl complexes
A.J. Atkins, M. Bauer, C.R. Jacob, Physical Chemistry Chemical Physics 17 (2015) 13937–13948.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 34311
Phycocyanobilin in solution – a solvent triggered molecular switch
T. Watermann, H. Elgabarty, D. Sebastiani, Phys. Chem. Chem. Phys. 16 (2014) 6146–6152.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 39700
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
J. Mirzaei, M. Urbanski, H.-S. Kitzerow, T. Hegmann, ChemPhysChem 15 (2014) 1381–1394.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 39699
Nanoparticle Doping in Nematic Liquid Crystals: Distinction between Surface and Bulk Effects by Numerical Simulations
M. Urbanski, J. Mirzaei, T. Hegmann, H.-S. Kitzerow, ChemPhysChem 15 (2014) 1395–1404.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 41211
Configuration Determination of Transition Metal Complexes by Multiple Scattering EXAFS Analysis: A Case Study
M. Bauer, Zeitschrift Für Physikalische Chemie 228 (2014) 1077–1088.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 41213
A New Iron-Based Carbon Monoxide Oxidation Catalyst: Structure-Activity Correlation
R. Schoch, H. Huang, V. Schünemann, M. Bauer, ChemPhysChem 15 (2014) 3768–3775.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 41057
A Rhodium Triphenylphosphine Catalyst for Alkene Hydrogenation Supported on Neat Superparamagnetic Iron Oxide Nanoparticles
D. Dehe, L. Wang, M.K. Müller, G. Dörr, Z. Zhou, R.N. Klupp-Taylor, Y. Sun, S. Ernst, M. Hartmann, M. Bauer, W.R. Thiel, ChemCatChem 7 (2014) 127–136.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 41223
A Catalytic System for the Activation of Diorganozinc Reagents
T. Werner, M. Bauer, A.M. Riahi, H. Schramm, European Journal of Organic Chemistry 2014 (2014) 4876–4883.
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2014 | Journal Article | LibreCat-ID: 41228
Polynuclear Iron(II)–Aminotriazole Spincrossover Complexes (Polymers) In Solution
I. Bräunlich, A. Sánchez-Ferrer, M. Bauer, R. Schepper, P. Knüsel, J. Dshemuchadse, R. Mezzenga, W. Caseri, Inorganic Chemistry 53 (2014) 3546–3557.
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2014 | Journal Article | LibreCat-ID: 41225
HERFD-XAS and valence-to-core-XES: new tools to push the limits in research with hard X-rays?
M. Bauer, Phys. Chem. Chem. Phys. 16 (2014) 13827–13837.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 41977
Coaggregation of Two Anionic Azo Dyestuffs: A Combined Static Light Scattering and Small-Angle X-ray Scattering Study
R. Michels, G. Goerigk, U. Vainio, J. Gummel, K. Huber, The Journal of Physical Chemistry B 118 (2014) 7618–7629.
LibreCat | DOI
 

2014 | Journal Article | LibreCat-ID: 38003
A Catalytic System for the Activation of Diorganozinc Reagents
T. Werner, M. Bauer, A.M. Riahi, H. Schramm, European Journal of Organic Chemistry 2014 (2014) 4876–4883.
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 34312
First principles calculation of inhomogeneous broadening in solid-state cw-EPR spectroscopy
H. Elgabarty, M. Wolff, A. Glaubitz, D. Hinderberger, D. Sebastiani, Physical Chemistry Chemical Physics 15 (2013).
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 41235
The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes
A.J. Atkins, M. Bauer, C.R. Jacob, Physical Chemistry Chemical Physics 15 (2013).
LibreCat | DOI
 

2013 | Journal Article | LibreCat-ID: 41980
Kinetic and Structural Features of a Dyestuff Coaggregation Studied by Time-Resolved Static Light Scattering
R. Michels, Y. Hertle, T. Hellweg, K. Huber, The Journal of Physical Chemistry B 117 (2013) 15165–15175.
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2013 | Journal Article | LibreCat-ID: 41981
Co-Aggregation of Two Anionic Azo Dyestuffs at a Well-Defined Stoichiometry
R. Michels, T. Sinemus, J. Hoffmann, B. Brutschy, K. Huber, The Journal of Physical Chemistry B 117 (2013) 8611–8619.
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2012 | Journal Article | LibreCat-ID: 32477
Reduction of flammability of ultrahigh-molecular-weight polyethylene by using triphenyl phosphate additives
O.P. Korobeinichev, A.A. Paletsky, L.V. Kuibida, M.B. Gonchikzhapov, I.K. Shundrina, Proceedings of the Combustion Institute 34 (2012) 2699–2706.
LibreCat | DOI
 

2012 | Journal Article | LibreCat-ID: 35341
Transient and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR
B. Medronho, U. Olsson, C. Schmidt, P. Galvosas, Zeitschrift Für Physikalische Chemie 226 (2012) 1293–1314.
LibreCat | DOI
 

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