Teilbibliothek Naturwissenschaften: Chemie

Publications

Teilbibliothek Naturwissenschaften: Chemie
Image: Jan-Peter Kasper (University of Jena)

Peer reviewed publications

Books and book chapters

  • Markus Kitzler and Stefanie Gräfe (Eds.),
    Ultrafast Dynamics Driven by Intense Light Pulses.External link
    Springer Series on Atomic, Optical, and Plasma Physics, 978-3-319-20173-3 (2016).
  • Dirk Bender, Leticia González and Stefanie Gräfe,
    Short Introduction to Atomic and Molecular Configuration.
    in: Handbook of Biophotonics, J. Popp, V. V. Tuchin, A. Chiou, S. Heinemann (Eds.), Wiley-VCH Weinheim, Vol. 1(Basics and Techniques), 39-86 (2011).

Other publications

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Die Publikationen filtern

Highlighted authors are members of the University of Jena.

  1. eminus — Pythonic electronic structure theory

    Year of publicationPublished in:SoftwareX W. Schulze, S. Schwalbe, K. Trepte, S. Gräfe
    In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea offers the advantage of having a source code base that can be reviewed and modified by the community. However, practical implementations can often diverge significantly from their theoretical counterpart. Leveraging the efforts of recent theoretical formulations and the features of Python, we try to mitigate these problems. We present eminus, an education- and development-friendly electronic structure package designed for convenient and customizable workflows, yet built with intelligible and modular implementations.
    University Bibliography Jena:
    fsu_mods_00019240External link

  2. Nonradiative transitions in molecular devices for energy conversion and storage

    Year of publication C. Zens
    University Bibliography Jena:
    fsu_mods_00026685External link

  3. Towards simultaneous imaging of ultrafast nuclear and electronic dynamics in small molecules

    Year of publicationPublished in:Scientific Reports S. Mhatre, Z. Dube, A. Staudte, S. Gräfe, M. Kübel
    When a chemical bond is broken, the molecular structure undergoes a transformation. An ideal experiment should probe the change in the electronic and nuclear structure simultaneously. Here, we present a method for the simultaneous time-resolved imaging of nuclear and electron dynamics by combining Coulomb explosion imaging with strong-field photoelectron momentum imaging. We study the dissociative photoionization of H₂ and N₂O using time-resolved photoion-photoelectron coincidence spectroscopy. The measured delay-dependent kinetic energy release clearly reveals the ultrafast nuclear dynamics. The transient changes in the electronic structure of the dissociating molecular ion are studied by solving the three-dimensional Schrödinger equation in the fixed-nuclei approximation. A detailed comparison of the numerical results to those from a simple imaging model is conducted. The numerical results reflect the evolution in the electron density in the molecular ion as its bond is first stretched and then breaks apart. While these details remain unresolved in the H₂ experiment, we demonstrate the sensitivity of the photoelectron signal to the site of electron localization following bond cleavage for the case of N₂O. Our work shows opportunities and challenges on the track towards capturing simple gas-phase chemical dynamics in complete molecular movies.
    University Bibliography Jena:
    fsu_mods_00023458External link

  4. Evaluating the contribution of electromagnetic nearfield gradients in TERS

    Year of publicationPublished in:Optics communications : a journal devoted to the rapid publication of contributions in the field of optics and interaction of light with matter A. Khodadadi, K. Fiederling, S. Kupfer, S. Gräfe
    University Bibliography Jena:
    fsu_mods_00025747External link

  5. Selective Light-Driven CO₂ to CO Reduction by a [FeFe]-Hydrogenase Mimic in Water

    Year of publicationPublished in:ChemCatChem: heterogeneous & homogeneous & bio- & nano-catalysis A. Abbas, C. Kasahara, Y. Chen, M. Oschatz, S. Gräfe, W. Weigand, A. Pannwitz
    University Bibliography Jena:
    fsu_mods_00025047External link

  6. Investigation Into the Properties of γ-Valerolactone and γ-Butyrolactone Imide-Based Electrolytes for Lithium-Ion Batteries

    Year of publicationStatusReview pendingPublished in:Battery Energy K. Teoh, W. Schulze, Z. Song, A. Croy, J. Gómez Urbano, S. Gräfe, A. Balducci
    This study presents a detailed comparative study of lactone-based electrolytes (γ-valerolactone, GVL and γ-butyrolactone, GBL) combined with lithium imide-based salts, namely lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and lithium bis(fluoromethanesulfonyl)imide (LiFSI). Propylene carbonate is employed as a reference electrolyte solvent. The physicochemical properties of these electrolyte systems are determined experimentally and further calculated using our developed computational model. Besides, in-silico investigations are used to reveal valuable insights into the molecular interactions of the electrolyte components, such as self-diffusion coefficients and radial distribution functions. Furthermore, the suitability of lactone-based electrolytes for electrochemical applications is demonstrated by their promising rate capability and cycling stability over 200 cycles in graphite half-cells, especially with 1 M LiTFSI and 2 wt% vinylene carbonate, together with their favorable performance on lithium iron phosphate. An excellent capacity retention achieved in a full-cell configuration (> 80% after 200 cycles) further validates the potential of lactones as battery solvent alternatives, with GVL standing out due to its bio-based origin.
    University Bibliography Jena:
    fsu_mods_00028569External link

  7. Structural Control of Metal-Centered Excited States in Cobalt(III) Complexes via Bite Angle and π–π Interactions

    Year of publicationPublished in:Journal of the American Chemical Society P. Yaltseva, T. Maisuradze, A. Prescimone, S. Kupfer, O. Wenger
    CoIIIcomplexes have recently become an important focus in photophysics and photoredox catalysis due to metal-centered excited states with strong oxidizing properties. Optimizing chelate ligand bite angles is a widely used strategy to strengthen metal–ligand interactions in coordination complexes, with the resulting enhanced ligand fields often contributing to extended excited-state lifetimes that are advantageous for photochemical applications. We demonstrate that bite-angle optimization exerts the opposite effect on CoIIIpolypyridines compared to previously studied transition metal complexes, as polypyridine ligands function as π-donors to CoIIIrather than π-acceptors. Our findings reveal two counterintuitive paradigms: while bite-angle optimization weakens the ligand field in CoIIIcomplexes, the resulting lower-energy metal-centered excited states can be accompanied by extended excited-state lifetimes, driven by increased rigidification through intramolecular π–π interactions. These insights, along with additional experiments investigating the possibility of photoreactions from higher excited states, advance the current understanding of the photophysics and photochemistry of first-row transition metal complexes and highlight key distinctions from the more extensively studied photoactive complexes of second- and third-row transition metals.
    University Bibliography Jena:
    fsu_mods_00027038External link

  8. Probing the performance of DFT in the structural characterization of [FeFe] hydrogenase models

    Year of publicationPublished in:Journal of computational chemistry : organic, inorganic, physical, biological P. Matczak, P. Buday, S. Kupfer, H. Görls, G. Mlostoń, W. Weigand
    University Bibliography Jena:
    fsu_mods_00017792External link

  9. DFT-Guided Synthesis, Electrochemical, and Photophysical Properties of Ruthenium(II) Polypyridyl Complexes Featuring Flavin-Inspired π-Extended Ligands

    Year of publicationPublished in:Chemistry: a European Journal N. Hagmeyer, N. Mroweh, A. Schwab, C. McManus, M. Varghese, J. Mouesca, S. Gambarelli, S. Kupfer, B. Dietzek-Ivanšić, M. Chavarot-Kerlidou
    University Bibliography Jena:
    fsu_mods_00025279External link

  11. A Heterodox Approach for Designing Iron Photosensitizers: Pentacyanoferrate(II) Complexes with Monodentate Bipyridinium/Pyrazinium-Based Acceptor Ligands

    Year of publicationPublished in:Inorganic chemistry: including bioinorganic chemistry H. Schmidt, R. Oglou, H. Tunçer, T. Ghobadi, Ş. Tekir, K. Sertcelik, A. Ibrahim, L. Döhler, S. Özçubukçu, S. Kupfer, B. Dietzek-Ivanšić, F. Karadaş
    The main obstacle in replacing well-established precious ruthenium photosensitizers with earth-abundant iron analogs is the short excited state lifetimes of metal-to-ligand charge transfer (MLCT) states due to relatively weak octahedral field splitting and relaxation via metal-centered (MC) states. In this study, we address the issue of short lifetime by using pentacyanoferrate(II) complexes and combat facile photodissociation by utilizing positively charged pyrazinium or bipyridinium ligands. We utilize femtosecond transient absorption spectroscopy alongside quantum chemical calculations to probe the excited states of three 4,4′-bipyridinium- or pyrazinium-based pentacyanoferrate(II) complexes. The 4,4′-bipyridinium-based complexes exhibit ³MLCT lifetimes of about 20 ps, while the pyrazinium-based complex exhibits a lifetime of 61 ps in an aqueous solution, setting a benchmark for cyanoferrate complexes. These results mark the foundation for a new group of easy-to-prepare iron photosensitizers that can be used for harvesting visible light.
    University Bibliography Jena:
    fsu_mods_00024183External link

  12. Role of Spacers in Molecularly Linked RuRh Dyads: A Comparative Synthetic and Ultrafast Spectroscopic Investigation

    Year of publicationPublished in:Inorganic chemistry: including bioinorganic chemistry M. Semwal, M. Lämmle, E. Brohmer, S. Volk, L. Zedler, S. Kupfer, A. Mengele, G. Shillito, S. Rau, B. Dietzek-Ivanšić
    Supramolecular photocatalysts consisting of photosensitizer (PS), bridging ligand (BL), and catalytic center (CAT) have garnered significant attention in solar fuel applications. In this study, the photophysics and photocatalytic properties of two Ru(II)-based dinuclear complexes, specifically [(tbbpy)₂Ru(p(Ph)np)Rh(Cp*)Cl]³⁺ (n = 0, 1; Ru(pp)Rh for n = 0 or Ru(p(Ph)p)Rh for n = 1; tbbpy = 4,4′-di-tert-butyl-2,2′-bipyridine, Cp* = pentamethylcyclopentadienyl, Ph = phenyl, p = 1,10-phenanthroline), are investigated. These complexes are studied as model complexes only differing by the distance between PS and CAT and thus allows a selective investigation of the influence of spacers in light-driven catalysis. A joint synthetic, spectroscopic, and theoretical approach, incorporating time-resolved absorption and emission spectroscopy, resonance Raman (rR) spectroscopy, density functional theory (DFT), and time-dependent (TD)DFT calculations, allows for comprehensive structural, electrochemical, photophysical, and photochemical characterization. Our findings suggest that minor structural variations in the intramolecular photocatalytic system significantly impact photocatalytic activity and system stability.
    University Bibliography Jena:
    fsu_mods_00024179External link
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