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  • Absolute standard hydrogen electrode potential and redox potentials of atoms and molecules: machine learning aided first principles calculations (2025)

    Jinnouchi, Ryosuke; Karsai, Ferenc; Kresse, Georg

  • Efficient periodic density functional theory calculations of charged molecules and surfaces using Coulomb kernel truncation (2025)

    Vijay, Sudarshan; Schlipf, Martin; Miranda, Henrique; Karsai, Ferenc; Kaltak, Merzuk; Marsman, Martijn; Kresse, Georg

  • Strain Control of Valley Polarization Dynamics in a 2D Semiconductor via Exciton Hybridization (2025)

    Kumar, Abhijeet M.; Bock, Douglas J.; Yagodkin, Denis; Wietek, Edith; Höfer, Bianca; Sinner, Max; Dewambrechies, Adrián; López, Pablo Hernández; Kovalchuk, Sviatoslav; Dhingra, Raghav; Heeg, Sebastian; Gahl, Cornelius; Libisch, Florian; Chernikov, Alexey; Malic, Ermin; Rosati, Roberto; Bolotin, Kirill I.

  • Outside Back Cover: Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters (Angew. Chem. Int. Ed. 41/2025) Journal: Angewandte Chemie International Edition (2025)

    Lechner, Patrick; Ganguly, Gaurab; Sahre, Michael J.; Kresse, Georg; Dietschreit, Johannes C. B.; González, Leticia

  • Spin-frustration determines the stability and reactivity of MOFs with triangular Fe(III) centers (2025)

    Lechner, Patrick; Ganguly, Gaurab; Sahre, Michael J.; Kresse, Georg; Dietschreit, Johannes C.B.; González, Leticia

  • Spinfrustration bestimmt Stabilität und Reaktivität von metallorganischen Gerüstverbindungen mit dreieckigen Eisen(III)‐Oxo‐Clustern (2025)

    Lechner, Patrick; Ganguly, Gaurab; Sahre, Michael J.; Kresse, Georg; Dietschreit, Johannes C. B.; González, Leticia

  • Spin Frustration Determines the Stability and Reactivity of Metal–Organic Frameworks with Triangular Iron(III)–Oxo Clusters (2025)

    Lechner, Patrick; Ganguly, Gaurab; Sahre, Michael J.; Kresse, Georg; Dietschreit, Johannes C. B.; González, Leticia

  • Current-induced brightening of vacancy-related emitters in hexagonal boron nitride (2025)

    Steiner, Corinne; Rahmel, Rebecca; Volmer, Frank; Windisch, Rika; Janssen, Lars H.; Pesch, Patricia; Watanabe, Kenji; Taniguchi, Takashi; Libisch, Florian; Beschoten, Bernd; Stampfer, Christoph; Kurzmann, Annika

  • From flat to stepped: active learning frameworks for investigating local structure at copper–water interfaces (2025)

    Schörghuber, Johannes; Bučková, Nina; Heid, Esther; Madsen, Georg K. H.

  • Spatially Resolved Uncertainties for Machine Learning Potentials (2024)

    Heid, Esther; Schörghuber, Johannes; Wanzenböck, Ralf; Madsen, Georg K. H.