@article{HermannsSchmidt2017,
  author    = {Hermanns, Jolanda and Schmidt, Bernd},
  title     = {Zur Verwendung von QR-Codes in Uni-Seminaren - ein Baustein in den neu konzipierten {\"U}bungen zur Vorlesung „Organische Chemie f{\"u}r Studierende im Nebenfach"},
  series = {Chemkon},
  volume    = {24},
  journal   = {Chemkon},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {0944-5846},
  doi       = {10.1002/ckon.201710300},
  pages     = {139 -- 141},
  year      = {2017},
  abstract  = {Die Verwendung von QR-Codes in Begleitseminaren zur Vorlesung „Organische Chemie" f{\"u}r Studierende mit Chemie im Nebenfach wird vorgestellt. Die Hausaufgaben zu den Seminaren wurden mit einem QR-Code versehen. Dieser f{\"u}hrt zu weiterf{\"u}hrenden Hilfen. Der Einsatz der QR-Codes sowie die Neukonzeption der Seminare wurden evaluiert.},
  language  = {de}
}
@misc{TaubertBalischewskiHentrichetal.2017,
  author    = {Taubert, Andreas and Balischewski, Christian and Hentrich, Doreen and Elschner, Thomas and Eidner, Sascha and G{\"u}nter, Christina and Behrens, Karsten and Heinze, Thomas},
  title     = {Water-soluble cellulose derivatives are sustainable additives for biomimetic calcium phosphate mineralization},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-400453},
  pages     = {17},
  year      = {2017},
  abstract  = {The effect of cellulose-based polyelectrolytes on biomimetic calcium phosphate mineralization is described. Three cellulose derivatives, a polyanion, a polycation, and a polyzwitterion were used as additives. Scanning electron microscopy, X-ray diffraction, IR and Raman spectroscopy show that, depending on the composition of the starting solution, hydroxyapatite or brushite precipitates form. Infrared and Raman spectroscopy also show that significant amounts of nitrate ions are incorporated in the precipitates. Energy dispersive X-ray spectroscopy shows that the Ca/P ratio varies throughout the samples and resembles that of other bioinspired calcium phosphate hybrid materials. Elemental analysis shows that the carbon (i.e., polymer) contents reach 10\% in some samples, clearly illustrating the formation of a true hybrid material. Overall, the data indicate that a higher polymer concentration in the reaction mixture favors the formation of polymer-enriched materials, while lower polymer concentrations or high precursor concentrations favor the formation of products that are closely related to the control samples precipitated in the absence of polymer. The results thus highlight the potential of (water-soluble) cellulose derivatives for the synthesis and design of bioinspired and bio-based hybrid materials.},
  language  = {en}
}
@article{ZhongMetwalliRawolleetal.2017,
  author    = {Zhong, Qi and Metwalli, Ezzeldin and Rawolle, Monika and Kaune, Gunar and Bivigou Koumba, Achille Mayelle and Laschewsky, Andre and Papadakis, Christine M. and Cubitt, Robert and Wang, Jiping and M{\"u}ller-Buschbaum, Peter},
  title     = {Vacuum induced dehydration of swollen poly(methoxy diethylene glycol acrylate) and polystyrene-block-poly(methoxy diethylene glycol acrylate)-block-polystyrene films probed by in-situ neutron reflectivity},
  series = {Polymer : the international journal for the science and technology of polymers},
  volume    = {124},
  journal   = {Polymer : the international journal for the science and technology of polymers},
  publisher = {Elsevier},
  address   = {Oxford},
  issn      = {0032-3861},
  doi       = {10.1016/j.polymer.2017.07.066},
  pages     = {263 -- 273},
  year      = {2017},
  abstract  = {The isothermal vacuum-induced dehydration of thin films made of poly(methoxy diethylene glycol acrylate) (PMDEGA), which were swollen under ambient conditions, is studied. The dehydration behavior of the homopolymer film as well as of a nanostructured film of the amphiphilic triblock copolymer polystyrene-block-poly(methoxy diethylene glycol acrylate)-block-polystyrene, abbreviated as PS-b-PMDEGA-b-PS, are probed, and compared to the thermally induced dehydration behavior of such thin thermo-responsive films when they pass through their LCST-type coil-to globule collapse transition. The dehydration kinetics is followed by in-situ neutron reflectivity measurements. Contrast results from the use of deuterated water. Water content and film thickness are significantly reduced during the process, which can be explained by Schott second order kinetics theory for both films. The water content of the dehydrated equilibrium state from this model is very close to the residual water content obtained from the final static measurements, indicating that residual water still remains in the film even after prolonged exposure to the vacuum. In the PS-b-PMDEGA-b-PS film that shows micro-phase separation, the hydrophobic PS domains modify the dehydration process by hindering the water removal, and thus retarding dehydration by about 30\%. Whereas residual water remains tightly bound in the PMDEGA domains, water is completely removed from the PS domains of the block copolymer film. (C) 2017 Elsevier Ltd. All rights reserved.},
  language  = {en}
}
@article{AdebayoHashimHassetal.2017,
  author    = {Adebayo, Segun Emmanuel and Hashim, Norhashila and Hass, Roland and Reich, Oliver and Regen, Christian and M{\"u}nzberg, Marvin and Abdan, Khalina and Hanafi, Marsyita and Zude-Sasse, Manuela},
  title     = {Using absorption and reduced scattering coefficients for non-destructive analyses of fruit flesh firmness and soluble solids content in pear},
  series = {Postharvest Biology and Technology},
  volume    = {130},
  journal   = {Postharvest Biology and Technology},
  publisher = {Elsevier},
  address   = {Amsterdam},
  issn      = {0925-5214},
  doi       = {10.1016/j.postharvbio.2017.04.004},
  pages     = {56 -- 63},
  year      = {2017},
  abstract  = {Quality attributes of fruit determine its acceptability by the retailer and consumer. The objective of this work was to investigate the potential of absorption (μa) and reduced scattering (μs') coefficients of European pear to analyze its fruit flesh firmness and soluble solids content (SSC). The absolute reference values, μa* (cm-1) and μs'* (cm-1), of pear were invasively measured, employing multi-spectral photon density wave (PDW) spectroscopy at preselected wavelengths of 515, 690, and 940 nm considering two batches of unripe and overripe fruit. On eight measuring dates during fruit development, μa and μs' were analyzed non-destructively by means of laser light backscattering imaging (LLBI) at similar wavelengths of 532, 660, and 830 nm by means of fitting according to Farrell's diffusion theory, using fix reference values of either μa* or μs'*. Both, the μa* and the μa as well as μs'* and μs' showed similar trends. Considering the non-destructively measured data during fruit development, μa at 660 nm decreased 91 till 141 days after full bloom (dafb) from 1.49 cm-1 to 0.74 cm-1 due to chlorophyll degradation. At 830 nm, μa only slightly decreased from 0.41 cm-1 to 0.35 cm-1. The μs' at all wavelengths revealed a decreasing trend as the fruit developed. The difference measured at 532 nm was most pronounced decreasing from 24 cm-1 to 10 cm-1, while at 660 nm and 830 nm values decreased from 15 cm-1 to 13 cm-1 and from 10 cm-1 to 8 cm-1, respectively. When building calibration models with partial least-squares regression analysis on the optical properties for non-destructive analysis of the fruit SSC, μa at 532 nm and 830 nm resulted in a correlation coefficient of R = 0.66, however, showing high measuring uncertainty. The combination of all three wavelengths gave an enhanced, encouraging R = 0.89 for firmness analysis using μs' in the freshly picked fruit.},
  language  = {en}
}
@article{LiuRazzaqRudolphetal.2017,
  author    = {Liu, Yue and Razzaq, Muhammad Yasar and Rudolph, Tobias and Fang, Liang and Kratz, Karl and Lendlein, Andreas},
  title     = {Two-Level Shape Changes of Polymeric Microcuboids Prepared from Crystallizable Copolymer Networks},
  series = {Macromolecules : a publication of the American Chemical Society},
  volume    = {50},
  journal   = {Macromolecules : a publication of the American Chemical Society},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {0024-9297},
  doi       = {10.1021/acs.macromol.6b02237},
  pages     = {2518 -- 2527},
  year      = {2017},
  abstract  = {Polymeric microdevices bearing features like nonspherical shapes or spatially segregated surface properties are of increasing importance in biological and medical analysis, drug delivery, and bioimaging or microfluidic systems as well as in micromechanics, sensors, information storage, or data carrier devices. Here, a method to fabricate programmable microcuboids with shape-memory capability and the quantification of their recovery at different levels is reported. The method uses the soft lithographic technique to create microcuboids with well-defined sizes and surface properties. Microcuboids having an edge length of 25 mu m and a height of 10 mu m were prepared from cross-linked poly[ethylene-co-(vinyl acetate)] (cPEVA) with different vinyl acetate contents and were programmed by compression with various deformation degrees at elevated temperatures. The microlevel shape-recovery of the cuboidal geometry during heating was monitored by optical microscopy (OM) and atomic force microscopy (AFM) studying the related changes in the projected area (PA) or height, while the nanolevel changes of the nanosurface roughness were investigated by in situ AFM. The shape-memory effect at the microlevel was quantified by the recovery ratio of cuboids (R-r,R-micro), while at the. nanolevel, the recovery ratio of the nanoroughness (R-r,R-nano) was measured. The values of R-r,R-micro,,micro could be tailored in a range from 42 +/- 1\% to 102 +/- 1\% and Rr,nano from 89 +/- 6\% to 136 +/- 21\% depending on the applied compression ratio and the amount of vinyl acetate content in the cPEVA microcuboids.},
  language  = {en}
}
@article{WagnerOdedShenharetal.2017,
  author    = {Wagner, Tom and Oded, Meirav and Shenhar, Roy and B{\"o}ker, Alexander},
  title     = {Two-dimensionally ordered AuNP array formation via microcontact printing on lamellar diblock copolymer films},
  series = {Polymers for advanced technologies},
  volume    = {28},
  journal   = {Polymers for advanced technologies},
  publisher = {Wiley},
  address   = {Hoboken},
  issn      = {1042-7147},
  doi       = {10.1002/pat.3853},
  pages     = {623 -- 628},
  year      = {2017},
  abstract  = {The construction of nano-sized, two-dimensionally ordered nanoparticle (NP) superstructures is important for various advanced applications such as photonics, sensing, catalysis, or nano-circuitry. Currently, such structures are fabricated using the templated organization approach, in which the templates are mainly created by photo-lithography or laser-lithography and other invasive top-down etching procedures. In this work, we present an alternative bottom-up preparation method for the controlled deposition of NPs into hierarchical structures. Lamellar polystyrene-block-poly(2-vinylpyridinium) thin films featuring alternating stripes of neutral PS and positively charged P2VP domains serve as templates, allowing for the selective adsorption of negatively charged gold NPs. Dense NP assembly is achieved by a simple immersion process, whereas two-dimensionally ordered arrays of NPs are realized by microcontact printing (mu CP), utilizing periodic polydimethylsiloxane wrinkle grooves loaded with gold NPs. This approach enables the facile construction of hierarchical NP arrays with variable geometries. Copyright (C) 2016 John Wiley \& Sons, Ltd.},
  language  = {en}
}
@phdthesis{Witt2017,
  author    = {Witt, Barbara},
  title     = {Toxicological characterization of lipid-soluble arsenic species in human brain cells},
  school      = {Universit{\"a}t Potsdam},
  pages     = {118, V},
  year      = {2017},
  language  = {en}
}
@article{AtilawDuffyHeydenreichetal.2017,
  author    = {Atilaw, Yoseph and Duffy, Sandra and Heydenreich, Matthias and Muiva-Mutisya, Lois and Avery, Vicky M. and Erdelyi, Mate and Yenesew, Abiy},
  title     = {Three Chalconoids and a Pterocarpene from the Roots of Tephrosia aequilata},
  series = {Molecules},
  volume    = {22},
  journal   = {Molecules},
  number    = {2},
  publisher = {MDPI},
  address   = {Basel},
  issn      = {1420-3049},
  doi       = {10.3390/molecules22020318},
  pages     = {11},
  year      = {2017},
  abstract  = {In our search for new antiplasmodial agents, the CH2Cl2/CH3OH (1:1) extract of the roots of Tephrosia aequilata was investigated, and observed to cause 100\% mortality of the chloroquine-sensitive (3D7) strain of Plasmodium falciparum at a 10 mg/mL concentration. From this extract three new chalconoids, E-2,6-dimethoxy-3,4-(2,2-dimethyl)pyranoretrochalcone (1, aequichalcone A), Z-2,6-dimethoxy-3,4-(2,2-dimethyl)pyranoretrochalcone (2, aequichalcone B), 4-ethoxy-3-hydroxypraecansone B (3, aequichalcone C) and a new pterocarpene, 3,4:8,9-dimethylenedioxy-6a,11a-pterocarpene (4), along with seven known compounds were isolated. The purified compounds were characterized by NMR spectroscopic and mass spectrometric analyses. Compound 1 slowly converts into 2 in solution, and thus the latter may have been enriched, or formed, during the extraction and separation process. The isomeric compounds 1 and 2 were both observed in the crude extract. Some of the isolated constituents showed good to moderate antiplasmodial activity against the chloroquine-sensitive (3D7) strain of Plasmodium falciparum.},
  language  = {en}
}
@article{WessigSchulzePfennigetal.2017,
  author    = {Wessig, Pablo and Schulze, Tanja and Pfennig, Alexandra and Weidner, Steffen M. and Prentzel, Sascha and Schlaad, Helmut},
  title     = {Thiol-ene polymerization of oligospiroketal rods},
  series = {Polymer Chemistry},
  volume    = {8},
  journal   = {Polymer Chemistry},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1759-9954},
  doi       = {10.1039/c7py01569k},
  pages     = {6879 -- 6885},
  year      = {2017},
  abstract  = {The nucleophilic thiol-ene (thia-Michael) reaction between molecular rods bearing terminal thiols and bis-maleimides was investigated. The molecular rods have oligospiroketal (OSK) and oligospirothioketal (OSTK) backbones. Contrary to the expectations, cyclic oligomers were always obtained instead of linear rigid-rod polymers. Replacing the OS(T)K rods with a flexible chain yielded polymeric products, suggesting that the OS(T) K structure is responsible for the formation of cyclic products. The reason for the preferred formation of cyclic products is due to the presence of folded conformations, which have already been described for articulated rods.},
  language  = {en}
}
@article{FudickarPavasheLinker2017,
  author    = {Fudickar, Werner and Pavashe, Prashant and Linker, Torsten},
  title     = {Thiocarbohydrates on Gold Nanoparticles: Strong Influence of Stereocenters on Binding Affinity and Interparticle Forces},
  series = {Chemistry - a European journal},
  volume    = {23},
  journal   = {Chemistry - a European journal},
  publisher = {Wiley-VCH},
  address   = {Weinheim},
  issn      = {0947-6539},
  doi       = {10.1002/chem.201700846},
  pages     = {8685 -- 8693},
  year      = {2017},
  abstract  = {Carbohydrates carrying thiol groups at the C-2 position have been attached to gold nanoparticles (AuNPs) with stereocenters in close proximity to the surface for the first time. Their configurations can be clearly distinguished by the tendency of particle aggregation. AuNP surface plasmon resonance (SPR), X-ray photoelectron spectroscopy (XPS), and IR spectroscopy indicate that the thiocarbohydrates replace citrate molecules at different rates, causing aggregation and eventually precipitation. A quantitative formulation of this aggregation process shows that reactivities can vary by several magnitudes. Adsorption isotherms and kinetics also demonstrate that the number of thiocarbohydrates varies by a factor of two. Molecular mechanics force field (MMFF) calculations reveal their relative orientations. Based on these models, the different binding behavior can be ascribed to attractive van der Waals forces and hydrogen bonds. Such interactions occur either between the carbohydrate and AuNPs, by lateral intermolecular forces at the surface, or by interparticle attraction, in analogy to cell-surface carbohydrates of biological recognition systems. Aggregation of NPs therefore act as an indicator to differentiate between various carbohydrates with defined configurations.},
  language  = {en}
}
@misc{HoogenboomSchlaad2017,
  author    = {Hoogenboom, Richard and Schlaad, Helmut},
  title     = {Thermoresponsive poly(2-oxazoline)s, polypeptoids, and polypeptides},
  series = {Polymer Chemistry},
  volume    = {8},
  journal   = {Polymer Chemistry},
  number    = {1},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1759-9954},
  doi       = {10.1039/c6py01320a},
  pages     = {24 -- 40},
  year      = {2017},
  abstract  = {This review covers the recent advances in the emerging field of thermoresponsive polyamides or polymeric amides, i.e., poly(2-oxazoline)s, polypeptoids, and polypeptides, with a specific focus on structure-thermoresponsive property relationships, self-assembly, and applications.},
  language  = {en}
}
@article{BogomolovaSeckerKoetzetal.2017,
  author    = {Bogomolova, Anna and Secker, Christian and Koetz, Joachim and Schlaad, Helmut},
  title     = {Thermo-induced multistep assembly of double-hydrophilic block copolypeptoids in water},
  series = {Colloid and polymer science : official journal of the Kolloid-Gesellschaft},
  volume    = {295},
  journal   = {Colloid and polymer science : official journal of the Kolloid-Gesellschaft},
  publisher = {Springer},
  address   = {New York},
  issn      = {0303-402X},
  doi       = {10.1007/s00396-017-4044-6},
  pages     = {1305 -- 1312},
  year      = {2017},
  abstract  = {The aqueous solution behavior of thermoresponsive-hydrophilic block copolypeptoids, i.e., poly(N-(n-propyl)glycine) (x) -block-poly(N-methylglycine) (y) (x = 70; y = 23, 42, 76), in the temperature range of 20-45 A degrees C is studied. Turbidimetric analyses of the 0.1 wt\% aqueous solutions reveal two cloud points at T (cp)similar to 30 and 45 A degrees C and a clearing point in between at T (cl)similar to 42 A degrees C. Temperature-dependent dynamic light scattering (DLS) suggest that right above the first collapse temperature, single polymer molecules assemble into large structures which upon further heating, i.e., at the clearing point temperature, disassemble into micelle-like structures. Upon further heating, the aggregates start to grow again in size, as recognized by the second cloud point, through a crystallization process.},
  language  = {en}
}
@article{RietzeTitovLindneretal.2017,
  author    = {Rietze, Clemens and Titov, Evgenii and Lindner, Steven and Saalfrank, Peter},
  title     = {Thermal isomerization of azobenzenes: on the performance of Eyring transition state theory},
  series = {Journal of physics : Condensed matter},
  volume    = {29},
  journal   = {Journal of physics : Condensed matter},
  publisher = {IOP Publ. Ltd.},
  address   = {Bristol},
  issn      = {0953-8984},
  doi       = {10.1088/1361-648X/aa75bd},
  pages     = {12},
  year      = {2017},
  abstract  = {The thermal Z -> E (back-) isomerization of azobenzenes is a prototypical reaction occurring in molecular switches. It has been studied for decades, yet its kinetics is not fully understood. In this paper, quantum chemical calculations are performed to model the kinetics of an experimental benchmark system, where a modified azobenzene (AzoBiPyB) is embedded in a metal-organic framework (MOF). The molecule can be switched thermally from cis to trans, under solvent-free conditions. We critically test the validity of Eyring transition state theory for this reaction. As previously found for other azobenzenes (albeit in solution), good agreement between theory and experiment emerges for activation energies and activation free energies, already at a comparatively simple level of theory, B3LYP/6-31G* including dispersion corrections. However, theoretical Arrhenius prefactors and activation entropies are in qualitiative disagreement with experiment. Several factors are discussed that may have an influence on activation entropies, among them dynamical and geometric constraints (imposed by the MOF). For a simpler model-Z -> E isomerization in azobenzene-a systematic test of quantum chemical methods from both density functional theory and wavefunction theory is carried out in the context of Eyring theory. Also, the effect of anharmonicities on activation entropies is discussed for this model system. Our work highlights capabilities and shortcomings of Eyring transition state theory and quantum chemical methods, when applied for the Z -> E (back-) isomerization of azobenzenes under solvent-free conditions.},
  language  = {en}
}
@phdthesis{Muzdalo2017,
  author    = {Muzdalo, Anja},
  title     = {Thermal cis-trans isomerization of azobenzene studied by path sampling and QM/MM stochastic dynamics},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-405814},
  school      = {Universit{\"a}t Potsdam},
  pages     = {144},
  year      = {2017},
  abstract  = {Azobenzene-based molecular photoswitches have extensively been applied to biological systems, involving photo-control of peptides, lipids and nucleic acids. The isomerization between the stable trans and the metastable cis state of the azo moieties leads to pronounced changes in shape and other physico-chemical properties of the molecules into which they are incorporated. Fast switching can be induced via transitions to excited electronic states and fine-tuned by a large number of different substituents at the phenyl rings. But a rational design of tailor-made azo groups also requires control of their stability in the dark, the half-lifetime of the cis isomer. In computational chemistry, thermally activated barrier crossing on the ground state Born-Oppenheimer surface can efficiently be estimated with Eyring's transition state theory (TST) approach; the growing complexity of the azo moiety and a rather heterogeneous environment, however, may render some of the underlying simplifying assumptions problematic. In this dissertation, a computational approach is established to remove two restrictions at once: the environment is modeled explicitly by employing a quantum mechanical/molecular mechanics (QM/MM) description; and the isomerization process is tracked by analyzing complete dynamical pathways between stable states. The suitability of this description is validated by using two test systems, pure azo benzene and a derivative with electron donating and electron withdrawing substituents ("push-pull" azobenzene). Each system is studied in the gas phase, in toluene and in polar DMSO solvent. The azo molecules are treated at the QM level using a very recent, semi-empirical approximation to density functional theory (density functional tight binding approximation). Reactive pathways are sampled by implementing a version of the so-called transition path sampling method (TPS), without introducing any bias into the system dynamics. By analyzing ensembles of reactive trajectories, the change in isomerization pathway from linear inversion to rotation in going from apolar to polar solvent, predicted by the TST approach, could be verified for the push-pull derivative. At the same time, the mere presence of explicit solvation is seen to broaden the distribution of isomerization pathways, an effect TST cannot account for. Using likelihood maximization based on the TPS shooting history, an improved reaction coordinate was identified as a sine-cosine combination of the central bend angles and the rotation dihedral, r (ω,α,α′). The computational van't Hoff analysis for the activation entropies was performed to gain further insight into the differential role of solvent for the case of the unsubstituted and the push-pull azobenzene. In agreement with the experiment, it yielded positive activation entropies for azobenzene in the DMSO solvent while negative for the push-pull derivative, reflecting the induced ordering of solvent around the more dipolar transition state associated to the latter compound. Also, the dynamically corrected rate constants were evaluated using the reactive flux approach where an increase comparable to the experimental one was observed for a high polarity medium for both azobenzene derivatives.},
  language  = {en}
}
@phdthesis{Boese2017,
  author    = {Boese, Adrian Daniel},
  title     = {Theorie und Berechnung intermolekularer Wechselwirkungen},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-412867},
  school      = {Universit{\"a}t Potsdam},
  pages     = {235},
  year      = {2017},
  abstract  = {Die klassische Physik/Chemie unterscheidet zwischen drei Bindungstypen: Der kovalenten Bindung, der ionischen Bindung und der metallischen Bindung. Molek{\"u}le untereinander werden hingegen durch schwache Wechselwirkungen zusammen gehalten, sie sind trotz ihrer schwachen Kr{\"a}fte weniger verstanden, aber dabei nicht weniger wichtig. In zukunftsweisenden Gebieten wie der Nanotechnologie, der Supramolekularen Chemie und Biochemie sind sie von elementarer Bedeutung. Um schwache, intermolekulare Wechselwirkungen zu beschreiben, vorauszusagen und zu verstehen, sind sie zun{\"a}chst theoretisch zu erfassen. Hierzu geh{\"o}ren verschiedene quantenchemische Methoden, die in dieser Arbeit vorgestellt, verglichen, weiterentwickelt und schließlich auch exemplarisch auf Problemstellungen in der Chemie angewendet werden. Aufbauend auf einer Hierarchie von Methoden unterschiedlicher Genauigkeit werden sie f{\"u}r diese Ziele eingesetzt, ausgearbeitet und kombiniert. Berechnet wird die Elektronenstruktur, also die Verteilung und Energie von Elektronen, die im Wesentlichen die Atome zusammen halten. Da Ungenauigkeiten von der Beschreibung der Elektronenstruktur von den verwendeten Methoden abh{\"a}ngen, kann man die Effekte detailliert untersuchen, sie beschreiben und darauf aufbauend weiter entwickeln, um sie anschließend an verschiedenen Modellen zu testen. Die Geschwindigkeit der Berechnungen mit modernen Computern ist eine wesentliche, zu ber{\"u}cksichtigende Komponente, da im Allgemeinen die Genauigkeit mit der Rechenzeit exponentiell steigt, und die damit an die Grenzen der M{\"o}glichkeiten stoßen muss. Die genaueste der verwendeten Methoden basiert auf der Coupled-Cluster-Theorie, die sehr gute Voraussagen erm{\"o}glicht. F{\"u}r diese wird eine sogenannte spektroskopische Genauigkeit mit Abweichungen von wenigen Wellenzahlen erzielt, was Vergleiche mit experimentellen Daten zeigen. Eine M{\"o}glichkeit zur N{\"a}herung von hochgenauen Methoden basiert auf der Dichtefunktionaltheorie: Hier wurde das „Boese-Martin for Kinetics" (BMK)-Funktional entwickelt, dessen Funktionalform sich in vielen nach 2010 ver{\"o}ffentlichten Dichtefunktionalen wiederfindet. Mit Hilfe der genaueren Methoden lassen sich schließlich semiempirische Kraftfelder zur Beschreibung intermolekularer Wechselwirkungen f{\"u}r individuelle Systeme parametrisieren, diese ben{\"o}tigen weit weniger Rechenzeit als die Methoden, die auf der genauen Berechnung der Elektronenstruktur von Molek{\"u}len beruhen. F{\"u}r gr{\"o}ßere Systeme lassen sich auch verschiedene Methoden kombinieren. Dabei wurden Einbettungsverfahren verfeinert und mit neuen methodischen Ans{\"a}tzen vorgeschlagen. Sie verwenden sowohl die symmetrieadaptierte St{\"o}rungstheorie als auch die quantenchemische Einbettung von Fragmenten in gr{\"o}ßere, quantenchemisch berechnete Systeme. Die Entwicklungen neuer Methoden beziehen ihren Wert im Wesentlichen durch deren Anwendung: In dieser Arbeit standen zun{\"a}chst die Wasserstoffbr{\"u}cken im Vordergrund. Sie z{\"a}hlen zu den st{\"a}rkeren intermolekularen Wechselwirkungen und sind nach wie vor eine Herausforderung. Im Gegensatz dazu sind van-der-Waals Wechselwirkungen relativ einfach durch Kraftfelder zu beschreiben. Deshalb sind viele der heute verwendeten Methoden f{\"u}r Systeme, in denen Wasserstoffbr{\"u}cken dominieren, vergleichsweise schlecht. Eine Untersuchung molekularer Aggregate mit Auswirkungen intermolekularer Wechselwirkungen auf die Schwingungsfrequenzen von Molek{\"u}len schließt sich an. Dabei wird auch {\"u}ber die sogenannte starrer-Rotor-harmonischer-Oszillator-N{\"a}herung hinausgegangen. Eine weitreichende Anwendung behandelt Adsorbate, hier die von Molek{\"u}len auf ionischen/metallischen Oberfl{\"a}chen. Sie k{\"o}nnen mit {\"a}hnlichen Methoden behandelt werden wie die intermolekularen Wechselwirkungen, und sind mit speziellen Einbettungsverfahren sehr genau zu beschreiben. Die Resultate dieser theoretischen Berechnungen stimulierten eine Neubewertung der bislang bekannten experimentellen Ergebnisse. Molekulare Kristalle sind ein {\"a}ußerst wichtiges Forschungsgebiet. Sie werden durch schwache Wechselwirkungen zusammengehalten, die von van-der-Waals Kr{\"a}ften bis zu Wasserstoffbr{\"u}cken reichen. Auch hier wurden neuentwickelte Methoden eingesetzt, die eine interessante, mindestens ebenso genaue Alternative zu den derzeit g{\"a}ngigen Methoden darstellen. Von daher sind die entwickelten Methoden, als auch deren Anwendung {\"a}ußerst vielf{\"a}ltig. Die behandelten Berechnungen der Elektronenstruktur erstrecken sich von den sogenannten post-Hartree-Fock-Methoden {\"u}ber den Einsatz der Dichtefunktionaltheorie bis zu semiempirischen Kraftfeldern und deren Kombinationen. Die Anwendung reicht von einzelnen Molek{\"u}len in der Gasphase {\"u}ber die Adsorption auf Oberfl{\"a}chen bis zum molekularen Festk{\"o}rper.},
  language  = {de}
}
@article{EhlertKlamroth2017,
  author    = {Ehlert, Christopher and Klamroth, Tillmann},
  title     = {The quest for best suited references for configuration interaction singles calculations of core excited states},
  series = {Journal of computational chemistry : organic, inorganic, physical, biological},
  volume    = {38},
  journal   = {Journal of computational chemistry : organic, inorganic, physical, biological},
  publisher = {Wiley-Blackwell},
  address   = {Hoboken},
  issn      = {0192-8651},
  doi       = {10.1002/jcc.24531},
  pages     = {116 -- 126},
  year      = {2017},
  abstract  = {Near edge X-ray absorption fine structure (NEXAFS) simulations based on the conventional configuration interaction singles (CIS) lead to excitation energies, which are systematically blue shifted. Using a (restricted) open shell core hole reference instead of the Hartree Fock (HF) ground state orbitals improves (Decleva et al., Chem. Phys., 1992, 168, 51) excitation energies and the shape of the spectra significantly. In this work, we systematically vary the underlying SCF approaches, that is, based on HF or density functional theory, to identify best suited reference orbitals using a series of small test molecules. We compare the energies of the K edges and NEXAFS spectra to experimental data. The main improvement compared to conventional CIS, that is, using HF ground state orbitals, is due to the electrostatic influence of the core hole. Different SCF approaches, density functionals, or the use of fractional occupations lead only to comparably small changes. Furthermore, to account for bigger systems, we adapt the core-valence separation for our approach. We demonstrate that the good quality of the spectrum is not influenced by this approximation when used together with the non-separated ground state wave function. Simultaneously, the computational demands are reduced remarkably. (C) 2016 Wiley Periodicals, Inc.},
  language  = {en}
}
@article{YanFangWeigeletal.2017,
  author    = {Yan, Wan and Fang, Liang and Weigel, Thomas and Behl, Marc and Kratz, Karl and Lendlein, Andreas},
  title     = {The influence of thermal treatment on the morphology in differently prepared films of a oligodepsipeptide based multiblock copolymer},
  series = {Polymers for advanced technologies},
  volume    = {28},
  journal   = {Polymers for advanced technologies},
  publisher = {Wiley},
  address   = {Hoboken},
  issn      = {1042-7147},
  doi       = {10.1002/pat.3953},
  pages     = {1339 -- 1345},
  year      = {2017},
  abstract  = {Degradable multiblock copolymers prepared from equal weight amounts of poly(epsilon-caprolactone)-diol (PCL-diol) and poly[oligo(3S-iso-butylmorpholine-2,5-dione)]-diol (PIBMD-diol), named PCL-PIBMD, provide a phase-segregated morphology. It exhibits a low melting temperature from PCL domains (T-m,T-PCL) of 382 degrees C and a high T-m,T-PIBMD of 170 +/- 2 degrees C with a glass transition temperature (T-g,T-PIBMD) at 42 +/- 2 degrees C from PIBMD domains. In this study, we explored the influence of applying different thermal treatments on the resulting morphologies of solution-cast and spin-coated PCL-PIBMD thin films, which showed different initial surface morphologies. Differential scanning calorimetry results and atomic force microscopy images after different thermal treatments indicated that PCL and PIBMD domains showed similar crystallization behaviors in 270 +/- 30 mu m thick solution-cast films as well as in 30 +/- 2 and 8 +/- 1nm thick spin-coated PCL-PIBMD films. Existing PIBMD crystalline domains highly restricted the generation of PCL crystalline domains during cooling when the sample was annealed at 180 degrees C. By annealing the sample above 120 degrees C, the PIBMD domains crystallized sufficiently and covered the free surface, which restricted the crystallization of PCL domains during cooling. The PCL domains can crystallize by hindering the crystallization of PIBMD domains via the fast vitrification of PIBMD domains when the sample was cooled/quenched in liquid nitrogen after annealing at 180 degrees C. These findings contribute to a better fundamental understanding of the crystallization mechanism of multi-block copolymers containing two crystallizable domains whereby the T-g of the higher melting domain type is in the same temperature range as the T-m of the lower melting domain type. Copyright (c) 2016 John Wiley \& Sons, Ltd.},
  language  = {en}
}
@misc{GrunwaldKellingHoldtetal.2017,
  author    = {Grunwald, Nicolas and Kelling, Alexandra and Holdt, Hans-J{\"u}rgen and Schilde, Uwe},
  title     = {The crystal structure of 1,1′-bisisoquinoline, C18H12N2},
  url       = {http://nbn-resolving.de/urn:nbn:de:kobv:517-opus4-401952},
  pages     = {3},
  year      = {2017},
  abstract  = {C18H12N2, tetragonal, I41/a (no. 88), a=13.8885(6) {\AA}, c=13.6718(6) {\AA}, V =2637.2(3) {\AA}3, Z =8, Rgt(F)=0.0295, wRref(F2)=0.0854, T =210 K. CCDC no.: 631823},
  language  = {en}
}
@article{GrunwaldKellingHoldtetal.2017,
  author    = {Grunwald, Nicolas and Kelling, Alexandra and Holdt, Hans-J{\"u}rgen and Schilde, Uwe},
  title     = {The crystal structure of 1,1′-bisisoquinoline, C18H12N2},
  series = {Zeitschrift f{\"u}r Kristallographie : international journal for structural, physical and chemical aspects of crystalline materials. New crystal structures},
  volume    = {232},
  journal   = {Zeitschrift f{\"u}r Kristallographie : international journal for structural, physical and chemical aspects of crystalline materials. New crystal structures},
  number    = {5},
  publisher = {de Gruyter},
  address   = {Berlin},
  doi       = {10.1515/ncrs-2017-0088},
  pages     = {839 -- 841},
  year      = {2017},
  abstract  = {C18H12N2, tetragonal, I41/a (no. 88), a=13.8885(6) {\AA}, c=13.6718(6) {\AA}, V =2637.2(3) {\AA}3, Z =8, Rgt(F)=0.0295, wRref(F2)=0.0854, T =210 K. CCDC no.: 631823},
  language  = {en}
}
@article{GrunwaldKellingHoldtetal.2017,
  author    = {Grunwald, Nicolas and Kelling, Alexandra and Holdt, Hans-J{\"u}rgen and Schilde, Uwe},
  title     = {The crystal structure of 1,1\&\#8242;-bisisoquinoline, C18H12N2},
  series = {Zeitschrift f{\"u}r Kristallographie : international journal for structural, physical and chemical aspects of crystalline materials ; New crystal structures},
  volume    = {232},
  journal   = {Zeitschrift f{\"u}r Kristallographie : international journal for structural, physical and chemical aspects of crystalline materials ; New crystal structures},
  publisher = {De Gruyter},
  address   = {Berlin},
  issn      = {1433-7266},
  doi       = {10.1515/ncrs-2017-0088},
  pages     = {839 -- 841},
  year      = {2017},
  abstract  = {C18H12N2, tetragonal, I4(1)/a (no. 88), a = 13.8885(6) angstrom, c = 13.6718(6) angstrom, V = 2637.2(3) angstrom(3), Z = 8, R-gt(F) = 0.0295, wR(ref)(F-2) = 0.0854, T = 210 K.},
  language  = {en}
}