@phdthesis{16327, author = {{Müller, Patrick}}, title = {{{ Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müller ; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]}}}, doi = {{10.17619/UNIPB/1-705}}, year = {{2019}}, } @article{13211, author = {{Kodalle, Tim and Kormath Madam Raghupathy, Ramya and Bertram, Tobias and Maticiuc, Natalia and Yetkin, Hasan A and Gunder, René and Schlatmann, Rutger and Kühne, Thomas D and Kaufmann, Christian A and Mirhosseini, Hossein}}, journal = {{physica status solidi (RRL)--Rapid Research Letters}}, number = {{3}}, pages = {{1800564}}, publisher = {{John Wiley & Sons, Ltd}}, title = {{{Properties of Co-Evaporated RbInSe2 Thin Films}}}, doi = {{10.1002/pssr.201800564}}, volume = {{13}}, year = {{2019}}, } @article{13225, abstract = {{Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding strength has been investigated using static ab initio molecular orbital calculations. The “polar flattening” effect that causes a slight σ-hole to form on hydrogen atoms is strengthened when the bond is stretched, so that the σ-hole becomes more positive and hydrogen bonding stronger. In opposition to this electronic effect, path-integral ab initio molecular-dynamics simulations show that the nuclear quantum effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects weaken it. These quantum fluctuations are stronger for the water dimer than in bulk water.}}, author = {{Clark, Timothy and Heske, Julian Joachim and Kühne, Thomas}}, journal = {{ChemPhysChem}}, keywords = {{ab initio calculations, bond theory, hydrogen bonds, isotope effects, solvent effects}}, pages = {{1--6}}, title = {{{Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O}}}, doi = {{10.1002/cphc.201900839}}, volume = {{20}}, year = {{2019}}, } @article{13232, author = {{Kaliannan, Naveen Kumar and Henao Aristizabal, Andres and Wiebeler, Hendrik and Zysk, Frederik and Ohto, Tatsuhiko and Nagata, Yuki and D. Kühne, Thomas}}, journal = {{Molecular Physics}}, pages = {{1--10}}, publisher = {{Taylor & Francis}}, title = {{{Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface}}}, doi = {{10.1080/00268976.2019.1620358}}, year = {{2019}}, } @article{13233, author = {{Müller, Patrick and Neuba, Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias}}, journal = {{The Journal of Physical Chemistry A}}, number = {{16}}, pages = {{3575--3581}}, title = {{{Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes}}}, doi = {{10.1021/acs.jpca.9b00463}}, volume = {{123}}, year = {{2019}}, } @article{13236, abstract = {{Thermal treatment of hexaazatriphenylene-hexacarbonitrile (HAT-CN) in the temperature range from 500 °C to 700 °C leads to precise control over the degree of condensation{,} and thus atomic construction and porosity of the resulting C2N-type materials. Depending on the condensation temperature of HAT-CN{,} nitrogen contents of more than 30 at% can be reached. In general{,} these carbons show adsorption properties which are comparable to those known for zeolites but their pore size can be adjusted over a wider range. At condensation temperatures of 525 °C and below{,} the uptake of nitrogen gas remains negligible due to size exclusion{,} but the internal pores are large and polarizing enough that CO2 can still adsorb on part of the internal surface. This leads to surprisingly high CO2 adsorption capacities and isosteric heat of adsorption of up to 52 kJ mol−1. Theoretical calculations show that this high binding enthalpy arises from collective stabilization effects from the nitrogen atoms in the C2N layers surrounding the carbon atom in the CO2 molecule and from the electron acceptor properties of the carbon atoms from C2N which are in close proximity to the oxygen atoms in CO2. A true CO2 molecular sieving effect is achieved for the first time in such a metal-free organic material with zeolite-like properties{,} showing an IAST CO2/N2 selectivity of up to 121 at 298 K and a N2/CO2 ratio of 90/10 without notable changes in the CO2 adsorption properities over 80 cycles.}}, author = {{Walczak, Ralf and Savateev, Aleksandr and Heske, Julian Joachim and Tarakina, Nadezda V. and Sahoo, Sudhir and Epping, Jan D. and Kühne, Thomas and Kurpil, Bogdan and Antonietti, Markus and Oschatz, Martin}}, journal = {{Sustainable Energy Fuels}}, pages = {{--}}, publisher = {{The Royal Society of Chemistry}}, title = {{{Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design}}}, doi = {{10.1039/C9SE00486F}}, year = {{2019}}, } @article{13237, author = {{Elgabarty, Hossam and Kaliannan, Naveen Kumar and Kühne, Thomas D.}}, journal = {{Scientific Reports}}, pages = {{10002}}, title = {{{Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse}}}, doi = {{10.1038/s41598-019-46449-5}}, volume = {{ 9}}, year = {{2019}}, } @article{30932, author = {{Herberg, Artjom and Yu, Xiaoqian and Kuckling, Dirk}}, journal = {{Polymers}}, keywords = {{controlled radical polymerization, atom transfer radical polymerization, end group determination, N-isopropylacrylamide, block copolymerization, smart polymers, temperature sensitive polymers, lower critical solution temperature, ESI-TOF mass spectrometry, ion mobility separation, size exclusion chromatography}}, number = {{4}}, publisher = {{MDPI}}, title = {{{End Group Stability of Atom Transfer Radical Polymerization (ATRP)-Synthesized Poly(N-isopropylacrylamide): Perspectives for Diblock Copolymer Synthesis}}}, doi = {{https://doi.org/10.3390/polym11040678}}, volume = {{11}}, year = {{2019}}, } @article{30929, author = {{Li, Jie and Ji, Chendong and Yu, Xiaoqian and Yin, Meizhen and Kuckling, Dirk}}, issn = {{1022-1336}}, journal = {{Macromolecular Rapid Communications}}, keywords = {{Materials Chemistry, Polymers and Plastics, Organic Chemistry}}, number = {{14}}, publisher = {{Wiley}}, title = {{{Dually Cross‐Linked Supramolecular Hydrogel as Surface Plasmon Resonance Sensor for Small Molecule Detection}}}, doi = {{10.1002/marc.201900189}}, volume = {{40}}, year = {{2019}}, } @article{30927, author = {{Reis, Berthold and Vehlow, David and Rust, Tarik and Kuckling, Dirk and Müller, Martin}}, journal = {{International Journal of Molecular Science}}, keywords = {{catechol chemistry, poly(caffeic acid), polyelectrolyte complex coatings, thermoresponsive coatings, controlled release, bortezomib, multiple myeloma}}, number = {{23}}, publisher = {{MDPI}}, title = {{{Thermoresponsive Catechol Based-Polyelectrolyte Complex Coatings for Controlled Release of Bortezomib}}}, doi = {{10.3390/ijms20236081}}, volume = {{20}}, year = {{2019}}, } @article{30928, author = {{Yu, Xiaoqian and Herberg, Artjom and Kuckling, Dirk}}, issn = {{0014-3057}}, journal = {{European Polymer Journal}}, keywords = {{Organic Chemistry, Polymers and Plastics, General Physics and Astronomy, Materials Chemistry}}, publisher = {{Elsevier BV}}, title = {{{Azlactone-functionalized smart block copolymers for organocatalyst immobilization}}}, doi = {{10.1016/j.eurpolymj.2019.08.034}}, volume = {{120}}, year = {{2019}}, } @article{30934, author = {{Mahlert, Laura and Anderski, Juliane and Schoppa, Timo and Mulac, Dennis and Sun, Jingjiang and Kuckling, Dirk and Langer, Klaus}}, issn = {{0378-5173}}, journal = {{International Journal of Pharmaceutics}}, keywords = {{Light-responsive polymersPhotodynamic therapyControlled drug deliveryHT-29-MTX cellsIntestinal cancer}}, pages = {{199--208}}, publisher = {{Elsevier BV}}, title = {{{In vitro evaluation of innovative light-responsive nanoparticles for controlled drug release in intestinal PDT}}}, doi = {{10.1016/j.ijpharm.2019.04.077}}, volume = {{565}}, year = {{2019}}, } @article{30936, author = {{Sun, Jingjiang and Jung, Dimitri and Schoppa, Timo and Anderski, Juliane and Picker, Marie-Theres and Ren, Yi and Mulac, Dennis and Stein, Nora and Langer, Klaus and Kuckling, Dirk}}, issn = {{2576-6422}}, journal = {{ACS Applied Bio Materials}}, keywords = {{light-responsive polymers, biodegradable polymers, polycondensation}}, number = {{7}}, pages = {{3038--3051}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Light-Responsive Serinol-Based Polycarbonate and Polyester as Degradable Scaffolds}}}, doi = {{10.1021/acsabm.9b00347}}, volume = {{2}}, year = {{2019}}, } @article{30933, author = {{Sun, Jingjiang and Anderski, Juliane and Picker, Marie-Theres and Langer, Klaus and Kuckling, Dirk}}, issn = {{1022-1352}}, journal = {{Macromolecular Chemistry and Physics}}, keywords = {{Materials Chemistry, Organic Chemistry, Polymers and Plastics, Physical and Theoretical Chemistry, Condensed Matter Physics}}, number = {{5}}, publisher = {{Wiley}}, title = {{{Preparation of Light-Responsive Aliphatic Polycarbonate via Versatile Polycondensation for Controlled Degradation}}}, doi = {{10.1002/macp.201800539}}, volume = {{220}}, year = {{2019}}, } @article{13230, abstract = {{The behavior of alkali atom point defects in polycrystalline CuInSe2 is studied. In this work, three grain boundary models, one coherent twin boundary and two twin boundaries with dislocation cores, are considered. Total energy calculations show that all alkali metals tend to segregate at the grain boundaries. In addition, the segregation of alkali atoms is more pronounced at the grain boundaries with the dislocation cores. The diffusion of alkali metals along and near grain boundaries is studied as well. The results show that the diffusion of alkali atoms in the grain boundary models is faster than within the bulk. In addition, the ion exchange between Na and Rb atoms at the grain boundaries leads to the Rb enrichment at the grain boundaries and the increase of the Na concentration in the bulk. While the effects of Na and Rb point defects on the electronic structure of the grain boundary with the anion-core dislocation are similar, Rb atoms passivate the grain boundary with the cation-core dislocation more effectively than Na. This can explain the further improvement of the solar cell performance after the RbF-postdeposition treatment.}}, author = {{ Chugh, Manjusha and Kühne, Thomas D. and Mirhosseini, Hossein}}, journal = {{ACS Applied Materials & Interfaces}}, number = {{16}}, pages = {{14821−14829}}, publisher = {{American Chemical Society}}, title = {{{Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries}}}, doi = {{10.1021/acsami.9b02158}}, volume = {{11}}, year = {{2019}}, } @article{30926, author = {{Sun, Jingjiang and Rust, Tarik and Kuckling, Dirk}}, issn = {{1022-1336}}, journal = {{Macromolecular Rapid Communications}}, keywords = {{Materials Chemistry, Polymers and Plastics, Organic Chemistry}}, number = {{22}}, publisher = {{Wiley}}, title = {{{Light‐Responsive Serinol‐Based Polyurethane Nanocarrier for Controlled Drug Release}}}, doi = {{10.1002/marc.201900348}}, volume = {{40}}, year = {{2019}}, } @article{23859, abstract = {{

The preparation, characterization and degradation properties of novel light-degradable bromocoumarin functionalized polycarbonates were investigated in the present work.

}}, author = {{Müller, Ann-Kathrin and Jung, Dimitri and Sun, Jingjiang and Kuckling, Dirk}}, issn = {{1759-9954}}, journal = {{Polymer Chemistry}}, pages = {{721--733}}, publisher = {{RSC}}, title = {{{Synthesis and characterization of light-degradable bromocoumarin functionalized polycarbonates}}}, doi = {{10.1039/c9py01405e}}, volume = {{11}}, year = {{2019}}, } @article{35398, abstract = {{The Haller relationship was applied to estimate the nematic order parameter S from 1H NMR spectra of fully protonated liquid crystals aligned in the magnetic field. The NMR line shapes were approximated as doublets of very broad peaks. Both the temperature-dependent doublet Splitting and the full width at half maximum of the whole spectra were used for Haller extrapolation. The order parameters obtained with the proposed approach for 4-cyano-4'-pentylbiphenyl (5CB) and the nematic mixture E7 were found to be in good agreement with previously reports.}}, author = {{Tang, Ming-xue and Schmidt, Claudia}}, journal = {{Chinese Journal of Magnetic Resonance}}, keywords = {{nematic liquid crystal, order parameter, Haller analysis, 1H NMR}}, pages = {{138--147}}, title = {{{Estimation of Nematic Order Parameters via Haller Analysis of 1H NMR Spectra of Liquid Crystals }}}, doi = {{10.11938/cjmr20182685 }}, volume = {{36}}, year = {{2019}}, } @article{13870, author = {{Atorf, Bernhard and Auf der Landwehr, Chris Holm and Rennerich, Roman and Kitzerow, Heinz-Siegfried}}, issn = {{1520-6106}}, journal = {{The Journal of Physical Chemistry B}}, pages = {{1384--1389}}, title = {{{Midinfrared Birefringence of Liquid Crystals, Polarimetry, and Intensity Modulators}}}, doi = {{10.1021/acs.jpcb.8b10039}}, year = {{2019}}, } @article{41032, author = {{Gregori, Bernhard J. and Schwarzhuber, Felix and Pöllath, Simon and Zweck, Josef and Fritsch, Lorena and Schoch, Roland and Bauer, Matthias and Jacobi von Wangelin, Axel}}, issn = {{1864-5631}}, journal = {{ChemSusChem}}, keywords = {{General Energy, General Materials Science, General Chemical Engineering, Environmental Chemistry}}, number = {{16}}, pages = {{3864--3870}}, publisher = {{Wiley}}, title = {{{Stereoselective Alkyne Hydrogenation by using a Simple Iron Catalyst}}}, doi = {{10.1002/cssc.201900926}}, volume = {{12}}, year = {{2019}}, }