午夜探花

Institute of Theoretical Chemistry

Institute of Theoretical Chemistry: Selected Publications

For some publications you can either download a gzipped PostScript file or a PDF file of the preprint version, a PDF file of the final article, or a link to the online version of the respective journal is provided. A download of the online version may require an authorization.

[all | 2025 | 2024 | 2023 | 2022 | 2021 | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 and earlier | Press Releases | Online Presentations ]

Gallery of cover images and graphics

Gallery of cover images and graphics

  • Mohsen Sotoudeh, Sebastian Baumgart, Manuel Dillenz, Johannes D枚hn, Katrin Forster-Tonigold, Katharina Helmbrecht, Daniel Stottmeister, and Axel Gro脽, Ion mobility in crystalline battery materials, Adv. Energy Mater. 14, 202302550 (2024), Open Access, DOI: 10.1002/aenm.202302550 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-2bb18
    [ Paper , , , Cover Picture, ]

 

  • Majid Rezaei, Sung Sakong, and Axel Gro脽, Molecular Modeling of Water-in-Salt Electrolytes: A Comprehensive Analysis of Polarization Effects and Force Field Parameters in Molecular Dynamics Simulations, J. Chem. Theory Comput. 19, 5712鈥�5730, (2023), DOI:  10.1021/acs.jctc.3c00171, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-6lff5
    [ Preprint,  ,  ]
  • Katrin Forster-Tonigold, Florian Buchner, Joachim Bansmann, R. J眉rgen Behm, Axel Gro脽, A combined XPS and computational study of the chemical reduction of BMP-TFSI by lithium, Batteries Supercaps 5, e202200307 (2022), Open Access, DOI: 10.1002/batt.202200307 posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-mpb1w 
    [ Preprint, Supporting Information, ,  ]
Katrin Forster-Tonigold, Florian Buchner, Joachim Bansmann, R. J眉rgen Behm, Axel Gro脽, A combined XPS and computational study of the chemical reduction of BMP-TFSI by lithium, Batteries Supercaps, accepted for publication, DOI: 10.1002/batt.202200307
  • Axel Gro脽, Reversible vs. standard hydrogen electrode scale in interfacial electrochemistry from a theoretician's atomistic point of view,  J. Phys. Chem. C 126, 11439鈥�11446 (2022), Perspective, Open Access, DOI: 10.1021/acs.jpcc.2c02734 .
    [ Paper, ]
  • Axel Gro脽 and Sung Sakong,  Ab initio simulations of water/metal interfaces, Chem. Rev. 122 , 10746鈥�10776 (2022), DOI: 10.1021/acs.chemrev.1c00679, Open Access, invited contribution to the thematic issue on Computational Electrochemistry.
    [ Paper , ]
  • Manuel Dillenz, Mohsen Sotoudeh, Clarissa Glaser, J眉rgen Janek, Axel Gro脽, Holger Euchner, Unravelling charge carrier mobility in d0-metal-based spinels, Batteries & Supercaps  5, e202200164 (2022), DOI: 10.1002/batt.202200164 , Open Access, Cover Picture DOI: 10.1002/batt.202200250
    [ Paper , ,   ]
  • Florian Buchner, Katrin Forster-Tonigold, Tim Bolter, Alexander Rampf, Jens Klein, Axel Gro脽, R. J眉rgen Behm, Interaction of Mg with the Ionic Liquid BMP-TFSI 鈥� An Experimental and Computational Model Study of the Electrode 鈥� Electrolyte Interface in Post-Lithium Batteries, J. Vac. Sci. Technol. A 40, 023204 (2022), DOI: 10.1116/6.0001658
    [ ]
  • Mohsen Sotoudeh and Axel Gro脽, Descriptor and scaling relations for ion mobility in crystalline solids, JACS Au 2, 463鈥�471 (2022), DOI: 10.1021/jacsau.1c00505, Open Access
    [ Paper, , Cover Art]
  • Mohsen Sotoudeh, Manuel Dillenz, and Axel Gro脽, Mechanism of magnesium transport in spinel chalcogenides, Adv. Energy Sustainability Res. 2, 2100113 (2021), DOI: 10.1002/aesr.202100113.
    [ Paper, , , ]
  • Yanjiao Ma, Yuan Ma, Holger Euchner, Xu Liu, Huang Zhang, Bingsheng Qin, Dorin Geiger, Johannes Biskupek, Anna Carlsson, Ute Kaiser, Axel Gro脽,  Stefano Passerini, and Dominic Bresser, An alternative charge storage mechanism for high-performance sodium-ion and potassium-ion anodes, ACS Energy Lett. 6, 915-924 (2021), DOI: 10.1021/acsenergylett.0c02365
    [  ]
  • David Mahlberg and Axel Gro尾, Vacancy assisted diffusion on single-atom surface alloys, ChemPhysChem 22, 29-39 (2021), DOI: 10.1002/cphc.202000838, Open Access
    [ Reprint,  ]
  • Sung Sakong, David Mahlberg, Tanglaw Roman, Mengru Li, Mohnish Pandey, and Axel Gro尾, Influence of Local Inhomogeneities and the Electrochemical Environment on the Oxygen Reduction Reaction on Pt-based Electrodes: A DFT Study, J. Phys. Chem. C, 124, 27604-27613 (2020), DOI: 10.1021/acs.jpcc.0c09548
    [ ]  
  • Sung Sakong, Ann-Kathrin Hen脽, Joost Wintterlin, and Axel Gro脽, Diffusion on a crowded surface: kMC simulations, J. Phys. Chem. C 124, 15216鈥�15224 (2020), DOI: 10.1021/acs.jpcc.0c03042
    [ ]  
  • Yanjiao Ma, Yuan Ma, Gabriele Giuli, Holger Euchner, Axel Gro脽, Giovanni Orazio Lepore, Francesco d'Acapito, Dorin Geiger, Johannes Biskupek, Ute Kaiser, Hanna M. Sch眉tz, Anna Carlsson, Thomas Diemant, R. J眉rgen Behm, Matthias Kuenzel,  Stefano Passerini, and Dominic Bresser, Introducing highly redox-active atomic centers into insertion-type electrodes for Lithium-ion batteries, Adv. Energy Mater.  10, 2000783 (2020), DOI:  10.1002/aenm.202000783
    [ ]  
  • Daniel Stottmeister and Axel Gro脽, Strain Dependence of Metal Anode Surface Properties, ChemSusChem 13, 3147-3153 (2020), DOI: 10.1002/cssc.202000709 
    [ ]  
  • Sung Sakong and Axel Gro脽, Water structures on a Pt(111) electrode from ab initio molecular dynamics simulations for a variety of electrochemical conditions, Phys. Chem. Chem. Phys. 22, 10431-10437 (2020),  DOI: 10.1039/C9CP06584A
    [ ]
  • M. Anji Reddy, M. Helen,  A. Gro脽, Maximilian Fichtner, Holger Euchner,  Insight into Sodium Insertion and Storage Mechanism in Hard Carbon, ACS Energy Lett. 3, 2851-2857 (2018).
    [  ]
  • Markus J盲ckle, Katharina Helmbrecht, Malte Smits, Daniel Stottmeister, and A. Gro脽, Self-Diffusion Barriers: Possible Descriptors for Dendrite Growth in Batteries?, Energy Environ. Sci. 11, 3400-3407 (2018).
    [  ]
  • Mohammad Javad Eslamibidgoli, Axel Gro脽, and Michael Eikerling, Surface configuration and wettability of nickel (oxy)hydroxides: a first principles investigation, PhysChemChemPhys 19, 22659-22669 (2017). (selected as PCCP HOT article)
    [   ]
  • Axel Gro脽 and Ludwig A. Kibler, Elementary reaction steps in Electrocatalysis: Theory meets experiment, Foreword of a Special Issue of Electrocatalysis, Electrocatal. 8, 499-500 (2017).
    [ Preprint , ]
  • Sung Sakong and Axel Gro脽, Methanol oxidation on Pt(111) from first-principles in heterogeneous and electro-catalysis, Electrocatal. 8, 577-586 (2017).
    [ Preprint , ]
  • Sung Sakong, Julia M. Fischer, David Mahlberg, R. J眉rgen Behm and Axel Gro脽, Influence of step and island edges on local adsorption properties: Hydrogen adsorption on Pt monolayer island modified Ru(0001) electrodes, Electrocatal. 8, 530-539 (2017).
    [ Preprint , ]
  • Julia M. Fischer, David Mahlberg, Tanglaw Roman, and Axel Gro脽, Water adsorption on bimetallic PtRu/Pt(111)  surface alloys,  Proc. R. Soc. A 472, 20160618 (2016).
    [ Preprint   , ]
  • Sung Sakong, Katrin Forster-Tonigold, and Axel Gro脽, The structure of water at a Pt(111) electrode and the potential of zero charge studied from first principles, J. Chem. Phys. 144,  194701 (2016); JCP featured article.
    [ Preprint  , ]
  • S. Sakong, C. Mosch, A. Lozano, H.F. Busnengo, and A. Gro脽, Lowering reaction barriers in surface reactions through concerted reaction mechanisms, ChemPhysChem 13, 3467鈥�3471 (2012).
    [Preprint, ]