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  1. Artikel ; Online: Location and migration of interstitial Li ions in CsPbI3 crystals

    Wei, Wei / Urban, Daniel / Gebhardt, Julian / Elsässer, Christian

    2024  

    Abstract: Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one integrated photobattery device. Here, we investigate Li ions inside crystals ...

    Abstract Halide perovskites are highly promising light-harvesting materials with strong ionic character, enabling in principle the combination of a solar cell and a Li-ion battery in one integrated photobattery device. Here, we investigate Li ions inside crystals of CsPbI3 as a prototype compound by means of density-functional-theory calculations. Our findings demonstrate that the interstitial location and migration of Li ions depend strongly on the dynamic nature of the crystal structure of the perovskite compound. We consider two limiting cases for Li in CsPbI3,(i) the cubic-symmetry structure as a model for the limit of fast-ion motion and (ii) a distorted cubic structure as a model for the limit of slow-ion motion. For both limiting cases we obtain moderate energy barriers for migrating Li ions, which highlight the potential of halide perovskites like CsPbI3 for applications in photobattery devices.

    109

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    Schlagwörter Cesium compounds ; Crystal structure ; Crystals ; Density functional theory ; Ions ; Lithium-ion batteries ; Perovskite ; DDC::600 Technik ; Medizin ; angewandte Wissenschaften::620 Ingenieurwissenschaften
    Thema/Rubrik (Code) 540
    Sprache Englisch
    Erscheinungsland de
    Dokumenttyp Artikel ; Online
    Datenquelle BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

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  2. Buch ; Online: Formation energy profiles of oxygen vacancies at grain boundaries in perovskite-type electroceramics

    Mutter, Daniel / Tao, Cong / Urban, Daniel F. / Elsässer, Christian

    2023  

    Abstract: Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a redistribution of ... ...

    Abstract Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a redistribution of cationic and anionic point defects between grain boundaries and the bulk interior regions of the grains due to different defect formation energies in the structurally different regions, accompanied by the formation of space charge zones. Using atomistic calculations based on classical interatomic potentials, we derive and discuss optimized structures of the symmetric tilt grain boundaries $\Sigma$5(210)[001] and $\Sigma$5(310)[001], and of the asymmetric tilt grain boundary (430)[001]||(100)[001] in the electroceramic perovskite materials SrTiO$_3$, BaTiO$_3$, and BaZrO$_3$. We present profiles of oxygen vacancy formation energies across those GBs and discuss their dependence on composition and grain boundary type.

    Comment: 21 pages, 8 figures
    Schlagwörter Condensed Matter - Materials Science
    Thema/Rubrik (Code) 669
    Erscheinungsdatum 2023-01-18
    Erscheinungsland us
    Dokumenttyp Buch ; Online
    Datenquelle BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

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  3. Artikel ; Online: Electrostatic treatment of charged interfaces in classical atomistic simulations

    Tao, Cong / Mutter, Daniel / Urban, Daniel / Elsässer, Christian

    2022  

    Abstract: Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for model systems ...

    Abstract Artificial electrostatic potentials can be present in supercells constructed for atomistic simulations of surfaces and interfaces in ionic crystals. Treating the ions as point charges, we systematically derive an electrostatic formalism for model systems of increasing complexity, both neutral and charged, and with either open or periodic boundary conditions. This allows to correctly interpret results of classical atomistic simulations which are directly affected by the appearance of these potentials. We demonstrate our approach at the example of a strontium titanite supercell containing an asymmetric tilt grain boundary. The formation energies of charged oxygen vacancies and the relaxed interface structure are calculated based on an interatomic rigid-ion potential, and the results are analyzed in consideration of the electrostatic effects.

    30

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    Schlagwörter electrostatic potential ; atomistic simulations ; oxygen vacancy ; grain boundary ; strontium titanate ; rigid-ion model ; classical interatomic potentials
    Thema/Rubrik (Code) 612
    Sprache Englisch
    Erscheinungsland de
    Dokumenttyp Artikel ; Online
    Datenquelle BASE - Bielefeld Academic Search Engine (Lebenswissenschaftliche Auswahl)

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  4. Buch ; Online ; Dissertation / Habilitation: Three essays on corporate boards around the world

    Urban, Daniel

    2015  

    Verfasserangabe Daniel Urban
    Schlagwörter Board of Directors ; Aufsichtsrat ; Geschlecht ; Geschäftsreisen ; Unternehmensbewertung ; Führungswechsel ; Welt
    Sprache Englisch ; Deutsch
    Umfang Online-Ressource (XII, 160 Bl.), graph. Darst., Kt.
    Dokumenttyp Buch ; Online ; Dissertation / Habilitation
    Dissertation / Habilitation Techn. Univ., Diss.--München, 2015
    Anmerkung Mit einer Zsfassung in dt. Sprache ; Enthält eine Einführung und teilweise bereits veröffentlichte Aufsätze
    Datenquelle Ehemaliges Sondersammelgebiet Küsten- und Hochseefischerei

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  5. Buch ; Online ; Dissertation / Habilitation: Three essays on corporate boards around the world

    Urban, Daniel

    2015  

    Verfasserangabe Daniel Urban
    Schlagwörter Board of Directors ; Aufsichtsrat ; Geschlecht ; Geschäftsreisen ; Unternehmensbewertung ; Führungswechsel ; Welt
    Sprache Englisch ; Deutsch
    Umfang Online-Ressource (XII, 160 Bl.), graph. Darst., Kt.
    Dokumenttyp Buch ; Online ; Dissertation / Habilitation
    Dissertation / Habilitation Techn. Univ., Diss.--München, 2015
    Anmerkung Mit einer Zsfassung in dt. Sprache ; Enthält eine Einführung und teilweise bereits veröffentlichte Aufsätze
    Datenquelle Katalog der Technische Informationsbibliothek Hannover

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  6. Buch ; Online ; Dissertation / Habilitation: Three essays on corporate boards around the world

    Urban, Daniel

    2015  

    Verfasserangabe Daniel Urban
    Schlagwörter Board of Directors ; Aufsichtsrat ; Geschlecht ; Geschäftsreisen ; Unternehmensbewertung ; Führungswechsel ; Welt
    Sprache Englisch ; Deutsch
    Umfang Online-Ressource (XII, 160 Bl.), graph. Darst., Kt.
    Dokumenttyp Buch ; Online ; Dissertation / Habilitation
    Dissertation / Habilitation Techn. Univ., Diss.--München, 2015
    Anmerkung Mit einer Zsfassung in dt. Sprache ; Enthält eine Einführung und teilweise bereits veröffentlichte Aufsätze
    Datenquelle ECONomics Information System

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  7. Artikel: Determination of Formation Energies and Phase Diagrams of Transition Metal Oxides with DFT+

    Mutter, Daniel / Urban, Daniel F / Elsässer, Christian

    Materials (Basel, Switzerland)

    2020  Band 13, Heft 19

    Abstract: Knowledge about the formation energies of compounds is essential to derive phase diagrams of multicomponent phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation approximations ...

    Abstract Knowledge about the formation energies of compounds is essential to derive phase diagrams of multicomponent phases with respect to elemental reservoirs. The determination of formation energies using common (semi-)local exchange-correlation approximations of the density functional theory (DFT) exhibits well-known systematic errors if applied to oxide compounds containing transition metal elements. In this work, we generalize, reevaluate, and discuss a set of approaches proposed and widely applied in the literature to correct for errors arising from the over-binding of the O
    Sprache Englisch
    Erscheinungsdatum 2020-09-26
    Erscheinungsland Switzerland
    Dokumenttyp Journal Article
    ZDB-ID 2487261-1
    ISSN 1996-1944
    ISSN 1996-1944
    DOI 10.3390/ma13194303
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  8. Artikel ; Online: A rövidbél-szindróma korszerű sebészi kezelése: autológ rekonstrukció és intestinalis rehabilitáció.

    Urbán, Dániel / Kőnig, Róbert / Cserni, Tamás

    Orvosi hetilap

    2020  Band 161, Heft 7, Seite(n) 243–251

    Abstract: Based on the latest definition, short bowel syndrome is defined as intestinal failure due to the loss of significant small bowel length or function, when the homeostasis and growth can only be maintained with intravenous supplementation of fluid, ... ...

    Titelübersetzung Autologous reconstructive surgery and intestinal rehabilitation in the management of short bowel syndrome.
    Abstract Based on the latest definition, short bowel syndrome is defined as intestinal failure due to the loss of significant small bowel length or function, when the homeostasis and growth can only be maintained with intravenous supplementation of fluid, electrolytes and macronutrients. The natural adaptation of the short bowel can only compensate for the loss up to a certain level. According to this, we differentiate (1) acute, (2) prolonged and (3) chronic types of intestinal failure/short bowel syndrome. The most common causes are necrotising enterocolits, intestinal malrotation and volvulus, gastroschisis and ileal atresia. The management of type 3 short bowel syndrome has evolved significantly during the last decades, due to the multidisciplinary approach, hence the survival and quality of life of the patients have improved and transplantation is rarely necessary. Our aim was to review the most important considerations of intestinal rehabilitation, like management of increased gastrin secretion, high output stoma, decreased transit time, central venous lines, enteral and parenteral nutrition and the enhancement of the natural adaptation. We reviewed the former and the latest options of the autologous intestinal reconstructive surgery (AIRS) like the reversed segment, small bowel interposition, ileocaecal valve replacement, bowel lengthening and tailoring (LILT, STEP and SILT), controlled bowel expansion and the latest results with distraction enterogenesis and tissue engineering. Orv Hetil. 2020; 161(7): 243-251.
    Mesh-Begriff(e) Humans ; Intestines/transplantation ; Reconstructive Surgical Procedures/methods ; Short Bowel Syndrome/surgery ; Transplantation, Autologous
    Sprache Ungarisch
    Erscheinungsdatum 2020-02-05
    Erscheinungsland Hungary
    Dokumenttyp Journal Article ; Review
    ZDB-ID 123879-6
    ISSN 1788-6120 ; 0030-6002
    ISSN (online) 1788-6120
    ISSN 0030-6002
    DOI 10.1556/650.2020.31655
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  9. Artikel ; Online: Evolution of inner ear neuroanatomy of bats and implications for echolocation.

    Sulser, R Benjamin / Patterson, Bruce D / Urban, Daniel J / Neander, April I / Luo, Zhe-Xi

    Nature

    2022  Band 602, Heft 7897, Seite(n) 449–454

    Abstract: Phylogenomics of bats suggests that their echolocation either evolved separately in the bat suborders Yinpterochiroptera and Yangochiroptera, or had a single origin in bat ancestors and was later lost in some ... ...

    Abstract Phylogenomics of bats suggests that their echolocation either evolved separately in the bat suborders Yinpterochiroptera and Yangochiroptera, or had a single origin in bat ancestors and was later lost in some yinpterochiropterans
    Mesh-Begriff(e) Animals ; Biological Evolution ; Chiroptera/anatomy & histology ; Chiroptera/classification ; Chiroptera/physiology ; Ear, Inner/anatomy & histology ; Ear, Inner/innervation ; Ear, Inner/physiology ; Echolocation/physiology ; Phylogeny ; Spiral Ganglion/anatomy & histology ; Spiral Ganglion/physiology
    Sprache Englisch
    Erscheinungsdatum 2022-01-26
    Erscheinungsland England
    Dokumenttyp Journal Article ; Research Support, Non-U.S. Gov't ; Research Support, U.S. Gov't, Non-P.H.S.
    ZDB-ID 120714-3
    ISSN 1476-4687 ; 0028-0836
    ISSN (online) 1476-4687
    ISSN 0028-0836
    DOI 10.1038/s41586-021-04335-z
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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  10. Artikel ; Online: Birinapant selectively enhances immunotoxin-mediated killing of cancer cells conditional on the IAP protein levels within target cells.

    Antignani, Antonella / Bilotta, Maria Teresa / Roth, Jacob S / Urban, Daniel J / Shen, Min / Hall, Matthew D / FitzGerald, David

    FASEB journal : official publication of the Federation of American Societies for Experimental Biology

    2023  Band 37, Heft 12, Seite(n) e23292

    Abstract: Immunotoxins (ITs) target cancer cells via antibody binding to surface antigens followed by internalization and toxin-mediated inhibition of protein synthesis. The fate of cells responding to IT treatment depends on the amount and stability of specific ... ...

    Abstract Immunotoxins (ITs) target cancer cells via antibody binding to surface antigens followed by internalization and toxin-mediated inhibition of protein synthesis. The fate of cells responding to IT treatment depends on the amount and stability of specific pro-apoptotic and pro-survival proteins. When treated with a pseudomonas exotoxin-based immunotoxin (HB21PE40), the triple-negative breast cancer (TNBC) cell line MDA-MB-468 displayed a notable resistance to toxin-mediated killing compared to the epidermoid carcinoma cell line, A431, despite succumbing to the same level of protein synthesis inhibition. In a combination screen of ~1912 clinically relevant and mechanistically annotated compounds, we identified several agents that greatly enhanced IT-mediated killing of MDA-MB-468 cells while exhibiting only a modest enhancement for A431 cells. Of interest, two Smac mimetics, birinapant and SM164, exhibited this kind of differential enhancement. To investigate the basis for this, we probed cells for the presence of inhibitor of apoptosis (IAP) proteins and monitored their stability after the addition of immunotoxin. We found that high levels of IAPs inhibited immunotoxin-mediated cell death. Further, TNFα levels were not relevant for the combination's efficacy. In tumor xenograft studies, combinations of immunotoxin and birinapant caused complete regressions in MDA-MB-468tumor-bearing mice but not in mice with A431 tumors. We propose that IAPs constitute a barrier to immunotoxin efficacy which can be overcome with combination treatments that include Smac mimetics.
    Mesh-Begriff(e) Humans ; Animals ; Mice ; Inhibitor of Apoptosis Proteins/metabolism ; Immunotoxins/pharmacology ; Cell Line, Tumor ; Dipeptides/pharmacology ; Apoptosis ; Neoplasms
    Chemische Substanzen Inhibitor of Apoptosis Proteins ; birinapant (6O4Z07B57R) ; Immunotoxins ; Dipeptides
    Sprache Englisch
    Erscheinungsdatum 2023-11-16
    Erscheinungsland United States
    Dokumenttyp Journal Article ; Research Support, N.I.H., Intramural
    ZDB-ID 639186-2
    ISSN 1530-6860 ; 0892-6638
    ISSN (online) 1530-6860
    ISSN 0892-6638
    DOI 10.1096/fj.202301052R
    Datenquelle MEDical Literature Analysis and Retrieval System OnLINE

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