@article{SchifferleLobanov2022,
  author    = {Schifferle, Lukas and Lobanov, Sergey S.},
  title     = {Evolution of chemical bonding and spin-pairing energy in ferropericlase across Its spin transition},
  series = {ACS Earth and Space Chemistry},
  volume    = {6},
  journal   = {ACS Earth and Space Chemistry},
  number    = {3},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {2472-3452},
  doi       = {10.1021/acsearthspacechem.2c00014},
  pages     = {788 -- 799},
  year      = {2022},
  abstract  = {The evolution of chemical bonding in ferropericlase, (Mg,Fe)O, with pressure may affect the physical and chemical properties of the Earth's lower mantle. Here, we report high-pressure optical absorption spectra of single-crystalline ferropericlase ((Mg0.87Fe0.13)O) up to 135 GPa. Combined with a re-evaluation of published partial fluorescence yield X-ray absorption spectroscopy data, we show that the covalency of the Fe-O bond increases with pressure, but the iron spin transition at 57-76.5 GPa reverses this trend. The qualitative crossover in chemical bonding suggests that the spin-pairing transition weakens the Fe-O bond in ferropericlase. We find, that the spin transition in ferropericlase is caused by both the increase of the ligand field-splitting energy and the decrease in the spin-pairing energy of high-spin Fe2+.},
  language  = {en}
}
@article{BanerjeeLipowskySanter2020,
  author    = {Banerjee, Pallavi and Lipowsky, Reinhard and Santer, Mark},
  title     = {Coarse-grained molecular model for the Glycosylphosphatidylinositol anchor with and without protein},
  series = {Journal of Chemical Theory and Computation},
  volume    = {16},
  journal   = {Journal of Chemical Theory and Computation},
  number    = {6},
  publisher = {ACS Publications},
  address   = {Washington DC},
  issn      = {1549-9626},
  doi       = {10.1021/acs.jctc.0c00056},
  pages     = {15},
  year      = {2020},
  abstract  = {Glycosylphosphatidylinositol (GPI) anchors are a unique class of complex glycolipids that anchor a great variety of proteins to the extracellular leaflet of plasma membranes of eukaryotic cells. These anchors can exist either with or without an attached protein called GPI-anchored protein (GPI-AP) both in vitro and in vivo. Although GPIs are known to participate in a broad range of cellular functions, it is to a large extent unknown how these are related to GPI structure and composition. Their conformational flexibility and microheterogeneity make it difficult to study them experimentally. Simplified atomistic models are amenable to all-atom computer simulations in small lipid bilayer patches but not suitable for studying their partitioning and trafficking in complex and heterogeneous membranes. Here, we present a coarse-grained model of the GPI anchor constructed with a modified version of the MARTINI force field that is suited for modeling carbohydrates, proteins, and lipids in an aqueous environment using MARTINI's polarizable water. The nonbonded interactions for sugars were reparametrized by calculating their partitioning free energies between polar and apolar phases. In addition, sugar-sugar interactions were optimized by adjusting the second virial coefficients of osmotic pressures for solutions of glucose, sucrose, and trehalose to match with experimental data. With respect to the conformational dynamics of GPI-anchored green fluorescent protein, the accessible time scales are now at least an order of magnitude larger than for the all-atom system. This is particularly important for fine-tuning the mutual interactions of lipids, carbohydrates, and amino acids when comparing to experimental results. We discuss the prospective use of the coarse-grained GPI model for studying protein-sorting and trafficking in membrane models.},
  language  = {en}
}
@article{BeckerNeumannTetzneretal.2014,
  author    = {Becker, Michael and Neumann, Marko and Tetzner, Julia and B{\"o}se, Susanne and Knoppick, Henrike and Maaz, Kai and Baumert, J{\"u}rgen and Lehmann, Rainer},
  title     = {Development? Effects of the transition into academically selective schools},
  series = {The journal of educational psychology},
  volume    = {106},
  journal   = {The journal of educational psychology},
  number    = {2},
  publisher = {American Psychological Association},
  address   = {Washington},
  issn      = {0022-0663},
  doi       = {10.1037/a0035425},
  pages     = {555 -- 568},
  year      = {2014},
  abstract  = {The present study investigates school context effects on psychosocial characteristics (academic self-concept, peer relations, school satisfaction, and school anxiety) of high-achieving and gifted students. Students who did or did not make an early transition from elementary to secondary schools for high-achieving and gifted students in 5th grade in Berlin, Germany, are compared in their psychosocial development. The sample comprises 155 early-entry students who moved to an academically selective secondary school (Gymnasium) and 3,169 regular students who remained in elementary school until the end of 6th grade. Overall, a complex pattern of psychosocial development emerged for all students, with both positive and negative outcomes being observed. Specifically, the transition into academically selective learning environments seemed to come at some cost for psychosocial development. Propensity score matching analysis isolating the effects of selective school intake and the school context effect itself revealed negative contextual effects of early transition to Gymnasium on academic self-concept and school anxiety; additionally, the positive trend in peer relations observed among regular students was not discernible among early-entry students.},
  language  = {en}
}
@article{WirthNeumannAntoniettietal.2014,
  author    = {Wirth, Jonas and Neumann, Rainer and Antonietti, Markus and Saalfrank, Peter},
  title     = {Adsorption and photocatalytic splitting of water on graphitic carbon nitride},
  series = {physical chemistry, chemical physics : PCCP},
  volume    = {2014},
  journal   = {physical chemistry, chemical physics : PCCP},
  number    = {16},
  issn      = {1463-9076},
  doi       = {10.1039/c4cp02021a},
  pages     = {15917 -- 15926},
  year      = {2014},
  abstract  = {Graphitic carbon nitride, g-C₃N₄, is a promising organic photo-catalyst for a variety of redox reactions. In order to improve its efficiency in a systematic manner, however, a fundamental understanding of the microscopic interaction between catalyst, reactants and products is crucial. Here we present a systematic study of water adsorption on g-C₃N₄ by means of density functional theory and the density functional based tight-binding method as a prerequisite for understanding photocatalytic water splitting. We then analyze this prototypical redox reaction on the basis of a thermodynamic model providing an estimate of the overpotential for both water oxidation and H⁺ reduction. While the latter is found to occur readily upon irradiation with visible light, we derive a prohibitive overpotential of 1.56 eV for the water oxidation half reaction, comparing well with the experimental finding that in contrast to H₂ production O₂ evolution is only possible in the presence of oxidation cocatalysts.},
  language  = {en}
}