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25 Publications


2021 | Journal Article | LibreCat-ID: 23612
Water-in-Salt LiTFSI Aqueous Electrolytes. 1. Liquid Structure from Combined Molecular Dynamics Simulation and Experimental Studies
Y. Zhang, N.H.C. Lewis, J. Mars, G. Wan, N.J. Weadock, C.J. Takacs, M.R. Lukatskaya, H.-G. Steinrück, M.F. Toney, A. Tokmakoff, E.J. Maginn, The Journal of Physical Chemistry B 125 (2021) 4501–4513.
LibreCat | DOI
 

2019 | Journal Article | LibreCat-ID: 13870
Midinfrared Birefringence of Liquid Crystals, Polarimetry, and Intensity Modulators
B. Atorf, C.H. Auf der Landwehr, R. Rennerich, H.-S. Kitzerow, The Journal of Physical Chemistry B (2019) 1384–1389.
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2017 | Journal Article | LibreCat-ID: 39665
Ferroelectric Liquid Crystals in Microcapillaries: Observation of Different Electro-optic Switching Mechanisms
S. Knust, M. Wahle, H.-S. Kitzerow, The Journal of Physical Chemistry B 121 (2017) 5110–5115.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 13479
Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles
A. Lücke, F. Ortmann, M. Panhans, S. Sanna, E. Rauls, U. Gerstmann, W.G. Schmidt, The Journal of Physical Chemistry B 120 (2016) 5572–5580.
LibreCat | DOI
 

2016 | Journal Article | LibreCat-ID: 39686
Influence of Proton and Salt Concentration on the Chromonic Liquid Crystal Phase Diagram of Disodium Cromoglycate Solutions: Prospects and Limitations of a Host for DNA Nanostructures
B. Zhang, H.-S. Kitzerow, The Journal of Physical Chemistry B 120 (2016) 3250–3256.
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2015 | Journal Article | LibreCat-ID: 23595
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.D. Kühne, The Journal of Physical Chemistry B (2015) 10079–10086.
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2015 | Journal Article | LibreCat-ID: 13500
Influence of Structural Defects and Oxidation onto Hole Conductivity in P3HT
A. Lücke, W.G. Schmidt, E. Rauls, F. Ortmann, U. Gerstmann, The Journal of Physical Chemistry B 119 (2015) 6481–6491.
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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
 

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.
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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.
LibreCat | DOI
 

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: 15869
Spectral Signatures of Polarons in Conjugated Co-polymers
C. Wiebeler, R. Tautz, J. Feldmann, E. von Hauff, E. Da Como, S. Schumacher, The Journal of Physical Chemistry B (2012) 4454–4460.
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2012 | Journal Article | LibreCat-ID: 39722
Doping a Mixture of Two Smectogenic Liquid Crystals with Barium Titanate Nanoparticles
A. Lorenz, N. Zimmermann, S. Kumar, D.R. Evans, G. Cook, M. Fernández Martínez, H.-S. Kitzerow, The Journal of Physical Chemistry B 117 (2012) 937–941.
LibreCat | DOI
 

2010 | Journal Article | LibreCat-ID: 34314
Solvation of Small Disulfonate Anions in Water/Methanol Mixtures Characterized by High-Field Pulse Electron Nuclear Double Resonance and Molecular Dynamics Simulations
J. Heller, H. Elgabarty, B. Zhuang, D. Sebastiani, D. Hinderberger, The Journal of Physical Chemistry B 114 (2010) 7429–7438.
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2007 | Journal Article | LibreCat-ID: 41280
The Amplitude Reduction Factor and the Cumulant Expansion Method:  Crucial Factors in the Structural Analysis of Alkoxide Precursors in Solution
M. Bauer, H. Bertagnolli, The Journal of Physical Chemistry B 111 (2007) 13756–13764.
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2007 | Journal Article | LibreCat-ID: 42002
Temperature-Induced Collapse of Alkaline Earth Cation−Polyacrylate Anion Complexes
S. Lages, R. Schweins, K. Huber, The Journal of Physical Chemistry B 111 (2007) 10431–10437.
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2006 | Journal Article | LibreCat-ID: 25993
Early Stages of ZnS Growth Studied by Stopped-Flow UV Absorption Spectroscopy:  Effects of Educt Concentrations on the Nanoparticle Formation
M. Tiemann, F. Marlow, F. Brieler, M. Lindén, The Journal of Physical Chemistry B (2006) 23142–23147.
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2005 | Journal Article | LibreCat-ID: 13701
Initial Stage of Si(001) Surface Oxidation from First-Principles Calculations
F. Fuchs, W.G. Schmidt, F. Bechstedt, The Journal of Physical Chemistry B 109 (2005) 17649–17653.
LibreCat | DOI
 

2005 | Journal Article | LibreCat-ID: 13707
Phenanthrenequinone Adsorbed on Si(001):  Geometries, Electronic Properties, and Optical Response
A. Hermann, W.G. Schmidt, F. Bechstedt, The Journal of Physical Chemistry B 109 (2005) 7928–7933.
LibreCat | DOI
 

2004 | Journal Article | LibreCat-ID: 13718
Methyl Chloride Adsorption on Si(001)−Electronic Structure
M. Preuss, W.G. Schmidt, F. Bechstedt, The Journal of Physical Chemistry B 108 (2004) 7809–7813.
LibreCat | DOI
 

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