The role of the water contact layer on hydration and transport at solid/liquid interfaces.

Autor: Gäding J; Institute of Soft Matter Modeling, Hamburg University of Technology, Hamburg 21073, Germany.; Institute of Surface Science, Department of Atomistic Corrosion Informatics, Helmholtz-Zentrum Hereon, Geesthacht 21502, Germany., Della Balda V; Department of Chemistry, University of Zurich, Zurich 8057, Switzerland., Lan J; Department of Chemistry, New York University, New York, NY 10003.; Department of Chemistry, Simons Center for Computational Physical Chemistry at New York University, New York, NY 10003., Konrad J; Institute of Soft Matter Modeling, Hamburg University of Technology, Hamburg 21073, Germany., Iannuzzi M; Department of Chemistry, University of Zurich, Zurich 8057, Switzerland., Meißner RH; Institute of Soft Matter Modeling, Hamburg University of Technology, Hamburg 21073, Germany.; Institute of Surface Science, Department of Atomistic Corrosion Informatics, Helmholtz-Zentrum Hereon, Geesthacht 21502, Germany., Tocci G; Department of Chemistry, University of Zurich, Zurich 8057, Switzerland.

Publikováno v: Proceedings of the National Academy of Sciences of the United States of America [Proc Natl Acad Sci U S A] 2024 Sep 17; Vol. 121 (38), pp. e2407877121. Date of Electronic Publication: 2024 Sep 11.

Integrating Explainability into Graph Neural Network Models for the Prediction of X-ray Absorption Spectra.

Autor: Kotobi A; Helmholtz-Zentrum Hereon, Institute of Surface Science, Geesthacht, DE 21502, Germany., Singh K; Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Berlin, DE 10409, Germany.; Institute of Chemistry and Biochemistry, Freie Universität Berlin, Berlin, DE 14195, Germany., Höche D; Helmholtz-Zentrum Hereon, Institute of Surface Science, Geesthacht, DE 21502, Germany., Bari S; Deutsches Elektronen-Synchrotron DESY, Hamburg, DE 22607, Germany.; Zernike Institute for Advanced Materials, University of Groningen, Groningen 9712, Netherlands., Meißner RH; Helmholtz-Zentrum Hereon, Institute of Surface Science, Geesthacht, DE 21502, Germany.; Hamburg University of Technology, Institute of Polymers and Composites, Hamburg, DE 21073, Germany., Bande A; Helmholtz-Zentrum Berlin für Materialien und Energie GmbH, Berlin, DE 10409, Germany.; Leibniz University Hannover, Institute of Inorganic Chemistry, Hannover, DE 30167, Germany.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2023 Oct 18; Vol. 145 (41), pp. 22584-22598. Date of Electronic Publication: 2023 Oct 09.

Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble.

Autor: Kotobi A; Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany., Schwob L; Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany. lucas.schwob@desy.de., Vonbun-Feldbauer GB; Hamburg University of Technology, Institute of Advanced Ceramics, Hamburg, Germany., Rossi M; Max Planck Institute for the Structure and Dynamics of Matter, Hamburg, Germany., Gasparotto P; Scientific Computing Division, Paul Scherrer Institute, Villigen, Switzerland., Feiler C; Helmholtz-Zentrum Hereon, Institute of Surface Science, Geesthacht, Germany., Berden G; Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Nijmegen, The Netherlands., Oomens J; Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Nijmegen, The Netherlands., Oostenrijk B; Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany.; The Hamburg Centre for Ultrafast Imaging, Hamburg, Germany., Scuderi D; Institut de Chimie Physique, CNRS UMR8000, Université Paris-Saclay, Orsay, France., Bari S; Deutsches Elektronen-Synchrotron DESY, Hamburg, Germany. sadia.bari@desy.de.; The Hamburg Centre for Ultrafast Imaging, Hamburg, Germany. sadia.bari@desy.de.; Zernike Institute for Advanced Materials, University of Groningen, Groningen, The Netherlands. sadia.bari@desy.de., Meißner RH; Helmholtz-Zentrum Hereon, Institute of Surface Science, Geesthacht, Germany. robert.meissner@tuhh.de.; Hamburg University of Technology, Institute of Polymers and Composites, Hamburg, Germany. robert.meissner@tuhh.de.

Publikováno v: Communications chemistry [Commun Chem] 2023 Mar 03; Vol. 6 (1), pp. 46. Date of Electronic Publication: 2023 Mar 03.

ELECTRODE: An electrochemistry package for atomistic simulations.

Autor: Ahrens-Iwers LJV; Institute of Advanced Ceramics, Hamburg University of Technology, Hamburg, Germany., Janssen M; Mechanics Division, Department of Mathematics, University of Oslo, N-0851 Oslo, Norway., Tee SR; Australian Institute for Bioengineering and Nanotechnology, The University of Queensland, Brisbane, Queensland, Australia., Meißner RH; Institute of Polymers and Composites, Hamburg University of Technology, Hamburg, Germany.

Publikováno v: The Journal of chemical physics [J Chem Phys] 2022 Aug 28; Vol. 157 (8), pp. 084801.

Elucidating Curvature-Capacitance Relationships in Carbon-Based Supercapacitors.

Autor: Seebeck J; Institute of Polymers and Composites, Hamburg University of Technology, 21073 Hamburg, Germany., Merlet C; CIRIMAT, Université de Toulouse, CNRS, Université Toulouse 3 - Paul Sabatier, 118 Route de Narbonne, 31062 Toulouse cedex 9 - France and Réseau sur le Stockage Electrochimique de l'Energie (RS2E), Fédération de Recherche CNRS 3459, HUB de l'Energie, Rue Baudelocque, 80039 Amiens, France., Meißner RH; Institute of Polymers and Composites, Hamburg University of Technology, 21073 Hamburg, Germany and Helmholtz-Zentrum Hereon, Institute of Surface Science, 21502 Geesthacht, Germany.

Publikováno v: Physical review letters [Phys Rev Lett] 2022 Feb 25; Vol. 128 (8), pp. 086001.