@article{WessigGerngrossPapeetal.2014,
  author    = {Wessig, Pablo and Gerngroß, Maik and Pape, Simon and Bruhns, Philipp and Weber, Jens},
  title     = {Novel porous materials based on oligospiroketals (OSK)},
  series = {RSC Advances : an international journal to further the chemical sciences},
  volume    = {2014},
  journal   = {RSC Advances : an international journal to further the chemical sciences},
  number    = {4},
  issn      = {2046-2069},
  doi       = {10.1039/c4ra04437a},
  pages     = {31123 -- 31129},
  year      = {2014},
  abstract  = {New porous materials based on covalently connected monomers are presented. The key step of the synthesis is an acetalisation reaction. In previous years we used acetalisation reactions extensively to build up various molecular rods. Based on this approach, investigations towards porous polymeric materials were conducted by us. Here we wish to present the results of these studies in the synthesis of 1D polyacetals and porous 3D polyacetals. By scrambling experiments with 1D acetals we could prove that exchange reactions occur between different building blocks (evidenced by MALDI-TOF mass spectrometry). Based on these results we synthesized porous 3D polyacetals under the same mild conditions.},
  language  = {en}
}
@article{WessigGerngrossPapeetal.2014,
  author    = {Wessig, Pablo and Gerngross, Maik and Pape, Simon and Bruhns, Philipp and Weber, Jens},
  title     = {Novel porous materials based on oligospiroketals (OSK)},
  series = {RSC Advances},
  volume    = {4},
  journal   = {RSC Advances},
  number    = {59},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {2046-2069},
  doi       = {10.1039/c4ra04437a},
  pages     = {31123 -- 31129},
  year      = {2014},
  abstract  = {New porous materials based on covalently connected monomers are presented. The key step of the synthesis is an acetalisation reaction. In previous years we used acetalisation reactions extensively to build up various molecular rods. Based on this approach, investigations towards porous polymeric materials were conducted by us. Here we wish to present the results of these studies in the synthesis of 1D polyacetals and porous 3D polyacetals. By scrambling experiments with 1D acetals we could prove that exchange reactions occur between different building blocks (evidenced by MALDI-TOF mass spectrometry). Based on these results we synthesized porous 3D polyacetals under the same mild conditions.},
  language  = {en}
}
@article{WeissWienkBoelensetal.2014,
  author    = {Weiss, Jan and Wienk, Hans and Boelens, Rolf and Laschewsky, Andr{\´e}},
  title     = {Block copolymer micelles with an intermediate star-/flower-like structure studied by H-1 NMR relaxometry},
  series = {Macromolecular chemistry and physics},
  volume    = {215},
  journal   = {Macromolecular chemistry and physics},
  number    = {9},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {1022-1352},
  doi       = {10.1002/macp.201300753},
  pages     = {915 -- 919},
  year      = {2014},
  abstract  = {H-1 NMR relaxation is used to study the self-assembly of a double thermoresponsive diblock copolymer in dilute aqueous solution. Above the first transition temperature, at which aggregation into micellar structures is observed, the trimethylsilyl (TMS)-labeled end group attached to the shell-forming block shows a biphasic T-2 relaxation. The slow contribution reflects the TMS groups located at the periphery of the hydrophilic shell, in agreement with a star-like micelle. The fast T-2 contribution corresponds to the TMS groups, which fold back toward the hydrophobic core, reflecting a flower-like micelle. These results confirm the formation of block copolymer micelles of an intermediate nature (i.e., of partial flower-like and star-like character), in which a part of the TMS end groups folds back to the core due to hydrophobic interactions.},
  language  = {en}
}
@unpublished{ViouxTaubert2014,
  author    = {Vioux, Andre and Taubert, Andreas},
  title     = {Ionic liquids 2014 and selected papers from ILMAT 2013: highlighting the ever-growing potential of ionic liquids},
  series = {International journal of molecular sciences},
  volume    = {15},
  journal   = {International journal of molecular sciences},
  number    = {12},
  publisher = {Molecular Diversity Preservation International},
  address   = {Basel},
  issn      = {1422-0067},
  doi       = {10.3390/ijms151222815},
  pages     = {22815 -- 22818},
  year      = {2014},
  language  = {en}
}
@article{VictoraMoellerExner2014,
  author    = {Victora, Andrea and Moeller, Heiko M. and Exner, Thomas E.},
  title     = {Accurate ab initio prediction of NMR chemical shifts of nucleic acids and nucleic acids/protein complexes},
  series = {Nucleic acids research},
  volume    = {42},
  journal   = {Nucleic acids research},
  number    = {22},
  publisher = {Oxford Univ. Press},
  address   = {Oxford},
  issn      = {0305-1048},
  doi       = {10.1093/nar/gku1006},
  pages     = {10},
  year      = {2014},
  abstract  = {NMR chemical shift predictions based on empirical methods are nowadays indispensable tools during resonance assignment and 3D structure calculation of proteins. However, owing to the very limited statistical data basis, such methods are still in their infancy in the field of nucleic acids, especially when non-canonical structures and nucleic acid complexes are considered. Here, we present an ab initio approach for predicting proton chemical shifts of arbitrary nucleic acid structures based on state-of-the-art fragment-based quantum chemical calculations. We tested our prediction method on a diverse set of nucleic acid structures including double-stranded DNA, hairpins, DNA/protein complexes and chemically-modified DNA. Overall, our quantum chemical calculations yield highly/very accurate predictions with mean absolute deviations of 0.3-0.6 ppm and correlation coefficients (r(2)) usually above 0.9. This will allow for identifying misassignments and validating 3D structures. Furthermore, our calculations reveal that chemical shifts of protons involved in hydrogen bonding are predicted significantly less accurately. This is in part caused by insufficient inclusion of solvation effects. However, it also points toward shortcomings of current force fields used for structure determination of nucleic acids. Our quantum chemical calculations could therefore provide input for force field optimization.},
  language  = {en}
}
@article{VaskovaKitanovskiJaglicicetal.2014,
  author    = {Vaskova, Zuzana and Kitanovski, Nives and Jaglicic, Zvonko and Strauch, Peter and Ruzickova, Zdenka and Valigura, Dusan and Koman, Marian and Kozlevcar, Bojan and Moncol, Jan},
  title     = {Synthesis and magneto-structural characterization of copper(II) nitrobenzoate complexes containing nicotinamide or methylnicotinamide ligands},
  series = {Polyhedron : the international journal of inorganic and organometallic chemistry},
  volume    = {81},
  journal   = {Polyhedron : the international journal of inorganic and organometallic chemistry},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0277-5387},
  doi       = {10.1016/j.poly.2014.07.017},
  pages     = {555 -- 563},
  year      = {2014},
  abstract  = {Three new copper(II) 4-nitrobenzoato coordination compounds (4-NO(2)bz(-) = 4-nitrobenzoate anions) with N-methylnicotinamide (mna) [Cu(4-NO(2)bz)(2)(mna)(2)(H2O)] (1), [Cu(4-NO(2)bz)(2)(mu-mna)(H2O)](2) (2) and [Cu(mu-4-NO(2)bz)(2)(mna)](2) (3) were synthesized and characterized. Due to a comparison, additional two related compounds [Cu(3,5-(NO2)(2)bz)(2)(mna)(2)(H2O)] (4) (nia = nicotinamide, 3,5-(NO2)(2)bz(-) = 3,5-dinitrobenzoate anions) and [Cu(mu-2-NO(2)bz)(2)(mna)](2) (5) (2-NO(2)bz(-) = 2-nitrobenzoate anions) were isolated. The mononuclear compounds with mna 1 and nia 4 show CuO2N2O chromophores with the water molecule placed at the apex of the square pyramid. The square-pyramidal coordination sphere CuO3NO in 2 differs to CuO2N2O in 1 and 4. Differently, the water molecule is in 2 at the basal-plane, while two mna molecules serve also as bridges via N-py and 0-amido enabling a dinuclear molecular structure 1, 2 and 4 are paramagnetic though a dinuclear structure is seen in 2, while a clear-cut strong antiferromagnetic (AFM) coupling (2J -300 cm(-1)) is found for the compounds 3 and 5. (C) 2014 Elsevier Ltd. All rights reserved.},
  language  = {en}
}
@article{UtechtPanKlamrothetal.2014,
  author    = {Utecht, Manuel Martin and Pan, Tianluo and Klamroth, Tillmann and Palmer, Richard E.},
  title     = {Quantum chemical cluster models for chemi- and physisorption of chlorobenzene on Si(111)-7x7},
  series = {The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment \& general theory},
  volume    = {118},
  journal   = {The journal of physical chemistry : A, Molecules, spectroscopy, kinetics, environment \& general theory},
  number    = {33},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1089-5639},
  doi       = {10.1021/jp504208d},
  pages     = {6699 -- 6704},
  year      = {2014},
  abstract  = {Motivated by recent atomic manipulation experiments, we report quantum chemical calculations for chemi- and physisorption minima of chlorobenzene on the Si(111)-7x7 surface. A density functional theory cluster approach is applied, using the B3LYP hybrid functional alongside Grimme's empirical dispersion corrections (D3). We were able to identify chemisorption sites of binding energies of 1.6 eV and physisorption energies of 0.6 eV, both in encouraging agreement with the trend of experimental data. The cluster approach opens up the possibility of a first-principles based dynamical description of STM manipulation experiments on this system, the interpretation of which involves both the chemi- and physisorbed states. However, we found that special care has to be taken regarding the choice of clusters, basis sets, and the evaluation of the dispersion corrections.},
  language  = {en}
}
@misc{UnuabonahTaubert2014,
  author    = {Unuabonah, Emmanuel Iyayi and Taubert, Andreas},
  title     = {Clay-polymer nanocomposites (CPNs): Adsorbents of the future for water treatment},
  series = {Applied clay science : an international journal on the application and technology of clays and clay minerals},
  volume    = {99},
  journal   = {Applied clay science : an international journal on the application and technology of clays and clay minerals},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0169-1317},
  doi       = {10.1016/j.clay.2014.06.016},
  pages     = {83 -- 92},
  year      = {2014},
  abstract  = {A class of adsorbents currently receiving growing attention is the clay-polymer nanocomposite (CPN) adsorbents. CPNs effectively treat water by adsorption and flocculation of both inorganic and organic micropollutants from aqueous solutions. Some of these CPNs - when modified with biocides - also have the ability to efficiently remove microorganisms such as Escherichia coli, Pseudomonas aeruginosa, Staphylococcus aureus and Candida albicans from water. CPNs are far more easily recovered from aqueous media than neat clay. They also exhibit far better treatment times than either polymer or clay adsorbents. They have higher adsorption capacity and better life cycles compared with clay alone. CPNs therefore show an excellent potential as highly efficient water and waste treatment agents. This article reviews the various CPNs that have been prepared recently and used as adsorbents in the removal of micropollutants (inorganic, organic and biological) from aqueous solutions. A special focus is placed on CPNs that are not only interesting from an academic point of view but also effectively reduce the concentration of micropollutants in water to safe limits and also on new developments bordering on CPN use as water treatment agent that have not yet realized their full potential. (C) 2014 Elsevier B.V. All rights reserved.},
  language  = {en}
}
@article{UnterbergLeffersHuebneretal.2014,
  author    = {Unterberg, Marlies and Leffers, Larissa and H{\"u}bner, Florian and Humpf, Hans-Ulrich and Lepikhov, Konstantin and Walter, J{\"o}rn and Ebert, Franziska and Schwerdtle, Tanja},
  title     = {Toxicity of arsenite and thio-DMAV after long-term (21 days) incubation of human urothelial cells: cytotoxicity, genotoxicity and epigenetics},
  series = {Toxicology Research},
  volume    = {3},
  journal   = {Toxicology Research},
  number    = {6},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {2045-4538},
  pages     = {456 -- 464},
  year      = {2014},
  abstract  = {This study aims to further mechanistically understand toxic modes of action after chronic inorganic arsenic exposure. Therefore long-term incubation studies in cultured cells were carried out, to display chronically attained changes, which cannot be observed in the generally applied in vitro short-term incubation studies. Particularly, the cytotoxic, genotoxic and epigenetic effects of an up to 21 days incubation of human urothelial (UROtsa) cells with pico- to nanomolar concentrations of iAsIII and its metabolite thio-DMAV were compared. After 21 days of incubation, cytotoxic effects were strongly enhanced in the case of iAsIII and might partly be due to glutathione depletion and genotoxic effects on the chromosomal level. These results are in strong contrast to cells exposed to thio-DMAV. Thus, cells seemed to be able to adapt to this arsenical, as indicated among others by an increase in the cellular glutathione level. Most interestingly, picomolar concentrations of both iAsIII and thio-DMAV caused global DNA hypomethylation in UROtsa cells, which was quantified in parallel by 5-medC immunostaining and a newly established, reliable, high resolution mass spectrometry (HRMS)-based test system. This is the first time that epigenetic effects are reported for thio-DMAV; iAsIII induced epigenetic effects occur in at least 8000 fold lower concentrations as reported in vitro before. The fact that both arsenicals cause DNA hypomethylation at really low, exposure-relevant concentrations in human urothelial cells suggests that this epigenetic effect might contribute to inorganic arsenic induced carcinogenicity, which for sure has to be further investigated in future studies.},
  language  = {en}
}
@article{TsendraScottGorbetal.2014,
  author    = {Tsendra, Oksana and Scott, Andrea Michalkova and Gorb, Leonid and Boese, Adrian Daniel and Hill, Frances C. and Ilchenko, Mykola M. and Leszczynska, Danuta and Leszczynski, Jerzy},
  title     = {Adsorption of Nitrogen-Containing Compounds on the (100) alpha-Quartz Surface: Ab Initio Cluster Approach},
  series = {The journal of physical chemistry : C, Nanomaterials and interfaces},
  volume    = {118},
  journal   = {The journal of physical chemistry : C, Nanomaterials and interfaces},
  number    = {6},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1932-7447},
  doi       = {10.1021/jp406827h},
  pages     = {3023 -- 3034},
  year      = {2014},
  abstract  = {A cluster approach extended to the ONIOM methodology has been applied using several density functionals and Moller-Plesset perturbation theory (MP2) to simulate the adsorption of selected nitrogen-containing compounds [NCCs, 2,4,6-trinitrotoluene (TNT), 2,4-dinitrotoluene (DNT), 2,4-dinitroanisole (DNAN), and 3-nitro-1,2,4-triazole-5-one (NTO)] on the hydroxyated (100) surface of a-quartz. The structural properties were calculated using the M06-2X functional and 6-31G(d,p) basis set. The M06-2X-D3, PBE-D3, and MP2 methods were used to calculate the adsorption energies. Results have been compared with the data from other studies of adsorption of compounds of similar nature on silica. Effect of deformation of the silica surface and adsorbates on the binding energy values was also studied. The atoms in molecules (AIM) analysis was employed to characterize the adsorbate-adsorbent binding and to calculate the bond energies. The silica surface shows different sorption affinity toward the chemicals considered depending on their electronic structure. All target NCCs are physisorbed on the modeled silica surface. Adsorption occurs due to the formation of multiple hydrogen bonds between the functional groups of NCCs and surface silanol groups. Parallel orientation of NCCs interacting with the silica surface was found to be favorable when compared with perpendicularly oriented NCCs. NTO was found to be the most strongly adsorbed on the silica surface among all of the considered compounds. Dispersion correction was shown to play an important role in the DFT calculations of the adsorption energies of silica-NCC systems.},
  language  = {en}
}