Institute of Theoretical Chemistry: Selected Publications

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[all | 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

Publications in 2024

  1. Fabiola Domínguez-Flores, Toni Kiljunen, Axel Groß, Sung Sakong, and Marko M. Melander, Metal–Water Interface Formation: Thermodynamics from Ab-Initio Molecular Dynamics Simulations, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-l32rb
    [ Preprint , SI, ChemRxiv ]
  2. Sung Sakong, Axel Groß, and R. Jürgen Behm, Surface, Interface, Compression and Formation Energies of Bimetallic Ag/Pt(111) and Ag/Pd(111) Surfaces from First Principles, submitted to J. Phys. Chem. C, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-l32rb
    [ Preprint , ChemRxiv ]
  3. Luis Mancera, Axel Groß, and R. Jürgen Behm, Stability, Electronic Properties and CO Adsorption Properties of Bimetallic PtAg/Pt(111) Surfaces , submitted to Phys. Chem. Chem. Phys., posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-b0jns
    [ Preprint , ChemRxiv ] 
  4. Majid Rezaei, Sung Sakong, and Axel Groß, Sodium triflate water-in-salt electrolytes in advanced battery applications: A first-principles based molecular dynamics study, submitted to ACS Appl. Mater. Interfaces, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2024-gk620
    [ Preprint, ChemRxiv ]
  5. Simon Daubner, Manuel Dillenz, Lukas Pfeiffer, Cornelius Gauckler, Maxim Rosin, Nora Burgard, Jan Martin, Peter Axmann, Mohsen Sotoudeh, Axel Groß, Daniel Schneider, Britta Nestler,  Combined study of phase transitions in the P2-type NaXNi1/3Mn2/3O2 cathode material: experimental, ab-initio and multiphase-field results, npj Comput. Mater. 10, 75 (2024), Open Access, DOI: 10.1038/s41524-024-01258-x , posted on ResearchSquare, DOI: 10.21203/
    [ Paper , npj Comput. Mater. online , ResearchSquare ]
  6. Florian Keller, Johannes Döhn, Axel Groß, Michael Busch, Exploring the mechanism of the electrochemical polymerization of CO2 to hard carbon over CeO2(110), J. Phys. Chem. C 128, 6280–6293 (2024), DOI: 10.1016/j.coelec.2024.101494,  Open Access,  DOI: 10.1021/acs.jpcc.3c08356
    [ PaperJPCC online  ]
  7. Mohsen Sotoudeh and Axel Groß, Computational screening and descriptors for the Ion mobility in energy storage materials, Curr. Opin. Electrochem. 46, 101494 (2024), Open Access, DOI: 10.1016/j.coelec.2024.101494, posted on ChemRxiv, DOI:  10.26434/chemrxiv-2024-54f63 
    [ Paper , Curr. Opin. Electrochem. online , ChemRxiv ]
  8. Y.P. Budiman, M.H. Putra, M.R. Ramadhan, R. Hannifah, C. Luz, I.Z. Ghafara, R. Rustaman, E.E. Ernawati, T. Mayanti, A. Groß, U. Radius, T.B. Marder, Pd-Catalyzed Oxidative C-H Arylation of (Poly)fluoroarenes with Aryl Pinacol Boronates and Experimental and Theoretical Studies of its Reaction Mechanism, Chem. Asian J. 19, e202400094 (2024) , DOI: 10.1002/asia.202400094
    [ Preprint, Supporting InformationChem. Asian J. online ]
  9. Jafar Azizi, Axel Groß, Holger Euchner, Computational investigation of carbon based anode materials for Li and post Li-ion batteries, ChemSusChem, e202301493 (2024), Open Access, DOI: 10.1002/cssc.202301493
    [ Paper , ChemSusChem online ]
  10. Johannes Döhn and Axel Groß, Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material, Adv. Energy Sustainability Res. 5, 2300204 (2024), Open Access, DOI: 10.1002/aesr.202300204, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-vj973
    [ Paper, Adv. Energy Sustainability Res. onlineSupporting InformationChemRxiv ]
  11. Daniel Stottmeister, Leonie Wildersinn, Julia Maibach, Andreas Hofmann, Fabian Jeschull, and Axel Groß, Unraveling propylene oxide formation in alkali metal batteries, ChemSusChem 17, e202300995 (2024), Open Access, DOI: 10.1002/cssc.202300995 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-6tsq4
    [ Paper , ChemSusChem online , ChemRxiv ]
  12. Mohsen Sotoudeh, Sebastian Baumgart, Manuel Dillenz, Johannes Döhn, Katrin Forster-Tonigold, Katharina Helmbrecht, Daniel Stottmeister, and Axel Groß, Ion mobility in crystalline battery materials, Adv. Energy Mater. 14, 2302550 (2024), Open Access, DOI: 10.1002/aenm.202302550 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-2bb18
    [ Paper , Adv. Energy Mater. online, Cover, Cover Picture, ChemRxiv ]
  13. D. Schäfer, K. Hankins, M. Allion, U. Krewer, F. Karcher, L. Derr, R. Schuster, J. Maibach, . Mück, D. Kramer, R. Mönig, F. Jeschull, S. Daboss, T. Philipp, G. Neusser, J. Romer, K. Palanisamy, C. Kranz, F. Buchner, R.J. Behm, A. Ahmadian, C. Kübel, I. Mohammad, A. Samoson, R. Witter, B. Smarsly, M. Rohnke, Multiscale Investigation of Sodium-Ion Battery Anodes: Analytical Techniques and Applications, Adv. Energy Mater. 14, 2302550 (2024), Open Access, DOI: 10.1002/aenm.202302830
    [ Paper , Adv. Energy Mater. online  ]
  14. Ananyo Roy, Mohsen Sotoudeh , Sirshendu Dinda , Yushu Tang , Christian Kübel , Axel Groß, Zhirong Zhao-Karger, Maximilian Fichtner, Zhenyou Li, Improving Rechargeable Magnesium Batteries through Dual Cation Co-Intercalation Strategy, Nat. Comm. 15, 492 (2024), Open Access, DOI: 10.1038/s41467-023-44495-2
    [ Paper, Supporting Information, Nat. Comm. online ]
  15. Kanchan Sarkar, Darius Hübner, Daniel Stottmeister, and Axel Groß, Unraveling the Intricacies of Surface Salt Formation on Mg(0001): Implications for Chloride-Ion Batteries, Phys. Rev. Mater. 8, 015401 (2024), DOI: 10.1103/PhysRevMaterials.8.015401,  posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-hs8t9
    [ Preprint , Phys. Rev. Mater. onlineChemRxiv ]
  16. Niklas Herrmann, Holger Euchner, Axel Groß, and Birger Horstmann, The cycling mechanism of manganese-oxide cathodes in zinc batteries: A theory-based approach,  Adv. Energy Mater. 14, 2302553 (2024), Open Access, DOI: 10.1002/aenm.202302553, posted on arXiv, DOI:  10.48550/arXiv.2308.03352
    [ Paper,  Adv. Energy Mater. online , arXiv ]
  17. Miftahussurur Hamidi Putra, Benedikt Bagemihl, Sven Rau, Axel Groß, Prediction of strong solvatochromism in a molecular photocatalyst, Chem. Eur. J. 30, e202302643 (2024), Open Access, DOI: 10.1002/chem.202302643, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-qv22c
    [ Paper, Supporting InformationChem. Eur. J. online , ChemRxiv ]

Publications in 2023

  1. Mengru Li, Sung Sakong, Fabiola Dominguez-Flores, NaNa Ma, and Axel Groß, The role of surface stoichiometry in the activity of doped vanadia-based catalysts for the selective catalytic reduction, submitted, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-p965m
    [ Preprint, ChemRxiv ]
  2. Katrin Forster-Tonigold, Florian Buchner, Axel Groß, R. Jürgen Behm, Reactive Interactions between the Ionic Liquid BMP-TFSI and a Na Surface, Batteries Supercaps 6, e202300336 (2023), Open Access, DOI 10.1002/batt.202300336
    [ Paper,  Batteries Supercaps onlineSupporting Information ]
  3. Zhixuan Wei, Dheeraj K. Singh, Katharina Helmbrecht, Joachim Sann, Yuriy Yusim, Joy A. Kieser, Clarissa Glaser, Marcus Rohnke, Axel Groß, and Jürgen Janek, In Situ Observation of Room-Temperature Magnesium Metal Deposition on a NASICON/IL Hybrid Solid Electrolyte, Adv. Energy Mater. 13, 2302525 (2023), Open Access, DOI: 10.1002/aenm.202302525
    [ PaperAdv. Energy Mater. online ]
  4. Sebastian Baumgart, Mohsen Sotoudeh, Axel Groß, Rhombohedral (R-3) Prussian White as cathode material: An ab-initio study, Batteries & Supercaps 6, e202300294 (2023), DOI 10.1002/batt.202300294, Open Access, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-qqmqm
    [ Paper, Batteries Supercaps online, Supporting Information, ChemRxiv ]
  5. Majid Rezaei, Sung Sakong, and Axel Groß, 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, 5712–5730, (2023), DOI:  10.1021/acs.jctc.3c00171, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-6lff5
    [ Preprint, JCTC online , ChemRxiv ]
  6. P. Ganesan, M. Soans, M.S. Cambaz, F. Zimmermanns, R. Gond, S. Fuchs, Y. Hu, S. Baumgart, M. Sotoudeh, D. Stepien, H.S. Stein, A. Groß, D. Bresser, A. Varzi, M. Fichtner, Fluorine-substituted halide solid electrolyte with enhanced stability towards lithium metal, ACS Appl. Mater. Interfaces 15, 38391-38402 (2023), DOI: 10.1021/acsami.3c03513
    [ ACS Appl. Mater. Interfaces online ]
  7. Daniel Stottmeister and Axel Groß, Toward the Formation of the Solid Electrolyte Interphase on Alkaline Metal Anodes: Ab Initio Simulations, Batterie & Supercaps 6, e202300156 (2023), DOI: 10.1002/batt.202300156 , Open Access, posted on ChemRxiv, DOI:  10.26434/chemrxiv-2023-6m8s1
    [ Paper , Batteries Supercaps online, ChemRxiv ]
  8. Axel Groß, Challenges for ab initio molecular dynamics simulations of electrochemical interfaces, Curr. Opin. Electrochem. 40, 101345 (2023), DOI: 10.1016/j.coelec.2023.101345,  posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-1q8d8
    [ PreprintCurr. Opin. Electrochem. onlineChemRxiv ]
  9. Mohsen Sotoudeh, Manuel Dillenz, Johannes Döhn, Julian Hansen, Sonia Dsoke, and Axel Groß, Oxide spinels with superior Mg conductivity, Chem. Mater. 35, 4786-4797 (2023), DOI: 10.1021/acs.chemmater.3c00634, posted on arXiv, DOI: 10.48550/arXiv.2303.111
    [ Preprint, Chem. Mater. onlinearXiv ]
  10. Hannah Illner, Sung Sakong, Ann-Kathrin Henß, Axel Groß, und Joost Wintterlin, Diffusion of O atoms on a CO-covered Ru(0001) surface – a high-speed STM and DFT study at an enhanced CO coverage, J. Phys. Chem. C 127, 7197–7210 (2023), DOI: 10.1021/acs.jpcc.3c00449
    [ Preprint , J. Phys. Chem. C online ]
  11. Tao Zhang, Mohsen Sotoudeh, Axel Groß, Robert M. McMeeking, and Marc Kamlah, 3D microstructure evolution in NaxFePO4 storage particles for sodium-ion batteries,  J. Power Sources. 565, 232902 (2023),  DOI:  10.1016/j.jpowsour.2023.232902 , posted on SSRN.
    [ Preprint,  J. Power Sources online, SSRN ]
  12. Jun Huang, Yufan Zhang, Mengru Li, Axel Groß, and Sung Sakong, Comparing ab initio Molecular Dynamics and a Grand Canonical Scheme for the Electric Double Layer of the Pt(111)/Water Interface, J. Phys. Chem. Lett. 14, 2354–2363 (2023), DOI: 10.1021/acs.jpclett.2c03892 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2023-63x5l
    [ Preprint, J. Phys. Chem. Lett. onlineChemRxiv ]
  13. Anik Sen, Miftahussurur Hamidi Putra, Abul Kamal Biswas, Anil Kumar Behera, and Axel Groß, Insight on the Choice of Sensitizers/Dyes for Dye Sensitized Solar Cells: A Review, Dyes Pigm. 213, 111087 (2023), DOI: 10.1016/j.dyepig.2023.111087, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-fxl2z
    [ PreprintDyes Pigments onlineChemRxiv ]
  14. Axel Groß, Challenges in the modeling of elementary steps in electrocatalysis, Curr. Opin. Electrochem. 37, 101170 (2023), DOI: j.coelec.2022.101170, posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-m4qm1
    [ Preprint, Curr. Opin. Electrochem. online , ChemRxiv ]

Publications in 2022

  1. Cornelius Gauckler, Manuel Dillenz, Fabio Maroni, Lukas Fridolin Pfeiffer, Johannes Biskupek, Mohsen Sotoudeh, Qiang Fu, Ute Kaiser, Sonia Dsoke, Holger Euchner, Peter Axmann, Margret Wohlfahrt-Mehrens, Axel Groß, Mario Marinaro, Detailed structural and electrochemical comparison between high potential layered P2-NaMnNi- and doped P2-NaMnNiMg-oxides, ACS Appl. Energy Mat. 513735−13750 (2022), DOI: 10.1021/acsaem.2c02402
    [ Preprint,   ACS Appl. Energy Mat._online]
  2. Mohsen Sotoudeh and Axel Groß, Stability of magnesium binary and ternary compounds for batteries determined from first principles, J. Phys. Chem. Lett.  1310092−10100 (2022), DOI: 10.1021/acs.jpclett.2c02316 , posted on ChemRxiv, DOI: 10.26434/chemrxiv-2022-m90n5
    [ J. Phys. Chem. Lett. online, Preprint, ChemRxiv ]
  3. Katrin Forster-Tonigold, Florian Buchner, Joachim Bansmann, R. Jürgen Behm, Axel Groß, 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
    [ Paper, Supporting Information, Batteries Supercaps online, Batteries Supercaps Cover profileChemRxiv ]
  4. Mengru Li, Axel Groß, and R. Jürgen Behm, Effect of O-vacancy concentration and proximity on the electronic metal-support interactions: Ru/ZrO2 catalysts, ACS Catal. 1210065−10079 (2022), DOI: 10.1021/acscatal.2c03332
    [ Preprint, ACS_Catal._online, ACS Article on Request (50 free e-prints until August 2023) ]
  5. Axel Groß, Quantum chemistry and machine learning in computational materials and interface chemistry, Extended abstract for the 7th bwHPC Symposium 2021, Ulm University, Proceedings of the 7th bwHPC Symposium ; 7 (2022). - p. 17-22. - Art.-Nr. 4. - ISBN 978-3-948303-29-7,  DOI: 10.18725/OPARU-46060
    [ Preprint , Online version ]
  6. Jun Huang, Victor Clement, Axel Groß, Juan Feliu, Understanding Surface Charge Effects in Electrocatalysis. Part 2: Hydrogen Peroxide Reactions at Platinum, Chin. J. Catal. 43, 2837–2849 (2022), DOI: 10.1016/S1872-2067(22)64138-X
    [ CJC_online]
  7. Behnaz Rahmani Didar and Axel Groß, Solvation structure and dynamics of Li and LiO2 and their transformation in non-aqueous organic electrolyte solvents from first-principles simulations Chin. J. Catal. 43, 2850–2857 (2022), DOI: 10.1016/S1872-2067(22)64098.1 , special issue on "Fundamental Electrocatalysis", posted on ChemRxiv, DOI: 10.26434/chemrxiv-2021-jmn9c .
    [ Preprint, Supporting Information, CJC_online , ChemRxiv ]
  8. Katharina Helmbrecht, Holger Euchner, and Axel Groß, Revisiting the chevrel phase: Impact of dispersion corrections on the properties of  Mo6S8 for cathode applications, Batteries & Supercaps 5, e202200002 (2022), DOI:  10.1002/batt.202200002 , Open Access.
    [ Paper , Batteries & Supercaps online ]
  9. Axel Groß, Reversible vs. standard hydrogen electrode scale in interfacial electrochemistry from a theoretician's atomistic point of view J. Phys. Chem. C 126, 11439–11446 (2022), Perspective, Open Access, DOI: 10.1021/acs.jpcc.2c02734 .
    [ Paper, J. Phys. Chem. C online ]
  10. Axel Groß and Sung Sakong,  Ab initio simulations of water/metal interfaces, Chem. Rev. 122 , 10746–10776 (2022), DOI: 10.1021/acs.chemrev.1c00679, Open Access, thematic issue on Computational Electrochemistry.
    [ Paper , Chem. Rev. online]
  11. Matthias Scheffler, Martin Aeschlimann, Martin Albrecht, Tristan Bereau, Hans-Joachim Bungartz, Claudia Felser, Mark Greiner, Axel Groß, Christoph T. Koch, Kurt Kremer, Wolfgang E. Nagel, Markus Scheidgen, Christof Wöll, Claudia Draxl, FAIR data enabling new horizons for materials research, Nature 604,  635–642 (2022), DOI:  10.1038/s41586-022-04501-x
    [ Springer Nature full-text accessNature online ] 
  12. Manuel Dillenz, Mohsen Sotoudeh, Clarissa Glaser, Jürgen Janek, Axel Groß, 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 , Batteries & Supercaps online , Cover Picture online  ]
  13. Felix D. Goll, Gerhard Taubmann, and Ulrich Ziener, Static Scanning Tunneling Microscopy Images Reveal the Mechanism of Supramolecular Polymerization of an Oligopyridine on Graphite, Angew. Chem. Int . Ed. 2022, e202117580, DOI: 10.1002/anie.202117580.
    [ Angew. Chem. Int. Ed. ]
  14. Holger Euchner and Axel Groß, Atomistic modeling of Li- and post-Li ion batteries, Phys. Rev. Mater. 6, 040302 (2022),  Research Update, DOI: 10.1103/PhysRevMaterials.6.040302, posted on arXiv, identifier 2112.05971
    [ Preprint , Phys. Rev. Mater. online arXiv]
  15. Axel Groß, Hot atom chemistry: oxygen at stepped platinum surfaces, Appl. Surf. Sci. Adv. 9, 100240 (2022), DOI:  10.1016/j.apsadv.2022.100240, Open Access,  preprint posted on ChemRxiv, DOI: 10.26434/chemrxiv-2021-tq4kw
    [ Paper , Appl. Surf. Sci. Adv. onlineChemRxiv]
  16. Sung Sakong, Jun Huang, Michael Eikerling, Axel Groß,  The Structure of the Electric Double Layer: Atomistic vs. Continuum Approaches , Curr. Opin. Electrochem. 33, 100953 (2022) , DOI: j.coelec.2022.100953 , preprint posted on OPARU,  DOI: 10.18725/OPARU-39697.
    [ Preprint  Curr. Opin. Electrochem. onlineOPARU ]
  17. Mohsen Sotoudeh and Axel Groß, Descriptor and scaling relations for ion mobility in crystalline solids, JACS Au 2, 463–471 (2022), DOI:  10.1021/jacsau.1c00505 , Open Access
    [ Paper, JACS Au online, Cover Art]
  18. Luis A. Mancera, Thomas Diemant, Axel Groß and R. Jürgen Behm, Molecular and dissociative hydrogen adsorption on bimetallic PdAg/Pd(111) surface alloys: A combined experimental and theoretical study,  J. Phys. Chem. C 126, 3060–3077 (2022), Cynthia Friend Festschrift, DOI: 10.1021/acs.jpcc.1c10070
    [ J. Phys. Chem. C online ]
  19. Fernanda Juarez, Hui Yin, and Axel Groß, Composition and electronic structure of Mn3O4 and Co3O4 cathodes in zinc/air batteries: a DFT study J. Phys. Chem. C 126, 2561–2572 (2022) , Cynthia Friend Festschrift, DOI: 10.1021/acs.jpcc.1c09963, preprint posted on ChemRxiv, DOI:  10.26434/chemrxiv-2021-h2rrd
    [ J. Phys. Chem. C online, ACS Article on Request (50 free e-prints until January 2023),  Preprint, Supporting Information, ChemRxiv ]
  20. Florian Buchner, Katrin Forster-Tonigold, Tim Bolter, Alexander Rampf, Jens Klein, Axel Groß, R. Jürgen Behm, Interaction of Mg with the Ionic Liquid BMP-TFSI – An Experimental and Computational Model Study of the Electrode – Electrolyte Interface in Post-Lithium Batteries, J. Vac. Sci. Technol. A 40, 023204 (2022), DOI: 10.1116/6.0001658
    [ JVST A online]
  21. David Mahlberg, Sung Sakong, and Axel Groß, Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study, Chem. Phys. 555, 111428 (2022) , Peter Saalfrank Festschrift, DOI: 10.1016/j.chemphys.2021.111428, posted on ChemRxiv, DOI: 10.33774/chemrxiv-2021-shxvw
    [ Chem. Phys. online, Preprint, ChemRxiv]

Publications in 2021

  1. Miftahussurur Hamidi Putra, Sebastian Seidenath, Stephan Kupfer, Stefanie Gräfe, Axel Groß, Coupling of photoactive transition metal complexes to a functional polymer matrix, Chem. Eur. J. 27, 17104 (2021), DOI: 10.1002/chem.202102776, Open Access, posted on ChemRxiv, DOI: 10.33774/chemrxiv-2021-2wlll
    [ Paper , Chem. Eur. J. online , Preprint, ChemRxiv]
  2. Axel Groß, Molecular Dynamics of the Electrochemical Interface and the Double Layer, p. 201-220, 2021, in Atomic-Scale Modelling of Electrochemical Systems, edited by Marko Melander, Tomi Laurila, Kari Laasonen, ISBN: 978-1-119-60561-4, John Wiley and Sons Ltd.
    [ Wiley online ]
  3. Mohammad J. Eslamibidgoli, Jun Huang, Piotr M. Kowalski, Michael H. Eikerling, Axel Groß, Deprotonation and Cation Adsorption on the NiOOH/Water Interface: A Grand-Canonical First-Principles Investigation, Electrochim. Acta 398, 139253 (2021), DOI: 10.1016/j.electacta.2021.139253 ,  ChemRxiv, DOI: 10.33774/chemrxiv-2021-l2mbl
    [ Electrochimica Acta , Preprint, ChemRxiv , Open Access until December 2, 2021  ]
  4. Jun Huang, Mengru Li, Mohammad J. Eslamibidgoli, Michael Eikerling, Axel Groß,  Cation overcrowding effect on the oxygen evolution reaction, JACS Au 1, 1752-1765 (2021), DOI: 10.1021/jacsau.1c00315 , Open Access
    [ Paper , JACS Au]
  5. Xiaohang Lin, Xue-Lei Tian, Lin Song, Minghao Hua, Axel Groß, Restructuring of lead electrodes upon adsorption of NO3- anions studied from first-principles and its relevance for the operation of lead quantum switches, J. Phys. Chem. C 125, 17962–17970 (2021), DOI: 10.1021/acs.jpcc.1c04352 
    [ JPCC online ]
  6. Mohsen Sotoudeh, Manuel Dillenz, and Axel Groß, Mechanism of magnesium transport in spinel chalcogenides, Adv. Energy Sustainability Res. 2, 2100113 (2021), DOI: 10.1002/aesr.202100113, Open Access.
    [ PaperAESR online, Inside Back Cover ]
  7. Jin Han, Holger Euchner, Matthias Kuenzel, Seyed Milad Hosseini, Axel Groβ, Alberto Varzi, Stefano Passerini, A Thin and Uniform Fluoride-based Artificial Interphase for the Zinc Metal Anode Enabling Reversible Zn/MnO2 Batteries, ACS Energy Lett. 6, 3063–3071 (2021), DOI: 10.1021/acsenergylett.1c01249 
    ACS Energy Lett. online ]
  8. Shilong Chen, Ali M. Abdel-Mageed, Mengru Li, Sebastian Cisneros, Joachim Bansmann, Jabor Rabeah, Angelika Brückner, Axel Groß, and R. Jürgen Behm, Electronic Metal-Support Interactions and their Promotional Effect on CO2 Methanation on Ru/ZrO2 Catalysts, J. Catal. 400, 407 (2021), DOI: 10.1016/j.jcat.2021.06.028 
    [ J. Catal. online ]
  9. Mengru Li, Sung Sakong, and Axel Groß, In Search of the Active Sites for the Selective Catalytic Reduction on Tungsten-Doped Vanadia Monolayer Catalysts supported by TiO2, ACS Catal. 11, 7411-7421 (2021), DOI: 10.1021/acscatal.1c01406
    [ ACS Catalysis, Preprint, ChemRxiv]
  10. Behnaz Rahmani Didar, Lada Yashina, and Axel Groß, First-principles study of the surfaces and equilibrium shape of discharge products in Li-air batteries, ACS Appl. Mater. Interfaces 13, 24984–24994 (2021),  DOI: 10.1021/acsami.1c05863
    [ ACS Appl. Mater. Interfaces online ]
  11. Valerii V. Isaev, Artem V. Sergeev, Tatiana K. Zakharchenko, Daniil M. Itkis, Axel Groß, Lada Yashina, Impact of Cathodic Electric Double Layer Composition on the Performance of Aprotic Li-O2 Batteries, J. Electrochem. Soc. 168, 030520 (2021), DOI: 10.1149/1945-7111/abe6ec 
    JES online ]
    Erratum  DOI: 10.1149/1945-7111/ac2acd
    [ JES_online ]
  12. Yanjiao Ma, Yuan Ma, Holger Euchner, Xu Liu, Huang Zhang, Bingsheng Qin, Dorin Geiger, Johannes Biskupek, Anna Carlsson, Ute Kaiser, Axel Groß,  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
    ACS Energy Lett. online , Supplementary Cover ]
  13. Katrin Forster-Tonigold, Jihyun Kim, Joachim Bansmann, Axel Groß, and Florian Buchner, Model studies of the Solid Electrolyte Interphase Formation: Reaction of  Li with Ultrathin Adsorbed Ionic Liquid Films and Co3O4(111) Thin Films, ChemPhysChem 22, 441-454 (2021), DOI: 10.1002/cphc.202001033, Open Access
    [ Reprint, ChemPhysChem online]
  14. Axel Groß, Grand-canonical approaches to understand structures and processes at electrochemical interfaces from an atomistic perspective, Curr. Opin. Electrochem. 27, 100684 (2021), DOI: 10.1016/j.coelec.2020.100684
    [ PreprintCurr. Opin. Electrochem. online ]
  15. David Mahlberg and Axel Groß, Vacancy assisted diffusion on single-atom surface alloys, ChemPhysChem 22, 29-39 (2021), DOI: 10.1002/cphc.202000838, Open Access
    [ ReprintChemPhysChem online, ChemPhysChem cover feature ]
  16. Paola Quaino, Estefania Colombo, Fernanda Juarez, Elizabeth Santos, Gustavo Belletti, Axel Groß, and Wolfgang Schmickler, On the first step in zinc deposition – a case of nonlinear coupling with the solvent, Electrochem. Comm. 122, 106876 (2021),  DOI: 10.1016/j.elecom.2020.106876,  Open Access
    [ PaperElectrochem. Comm. online ]

Publications in 2020

  1. Sung Sakong, David Mahlberg, Tanglaw Roman, Mengru Li, Mohnish Pandey, and Axel Groβ, 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 
    [ J. Phys. Chem. C online , Supplementary Cover ]
  2. Bhaghavathi Vinayan, Zhirong Zhao-Karger, Thomas Diemant, Markus Jäckle, Zhenyou Li, Torsten Scherer, Axel Groß, R. Jürgen Behm, Maximilian Fichtner, Investigation on the Formation of Mg metal Anode/Electrolyte Interfaces in Mg/S Batteries with Electrolyte Additives, J. Mater. Chem. A 8, 22998-23010 (2020), DOI: 10.1039/D0TA05762B
    [ J. Mater. Chem. A online ]
  3. Anik Sen, Stephan Kupfer, Stefanie Gräfe, and Axel Groß, The Role of Anchoring groups in Ruthenium (II) bipyridine sensitized p-Type Semiconductor Solar Cells - A Quantum Chemical Approach, J. Phys. B: At. Mol. Opt. Phys. 53, 234001 (2020), DOI: 10.1088/1361-6455/abb2d9
    [ J. Phys. B: At. Mol. Opt. Phys. online ]
  4. Manuel Dillenz, Mohsen Sotoudeh, Holger Euchner, and Axel Groß, Screening of the charge carrier migration in the MgSc2Se4 spinel structure, Front. Energy Res. 8, 584654 (2020),  DOI: 10.3389/fenrg.2020.584654, Open Access
    [ Paper , Front. Energy Res. online ]
  5. Xi Liu, Holger Euchner, Maider ZarrabeitiaXinpei GaoGiuseppe Antonio EliaAxel Groß, and Stefano Passerini, Operando pH Measurements Decipher H+/Zn2+ Intercalation Chemistry in High-Performance Aqueous Zn/δ-V2O5 Batteries, ACS Energy Lett. 5, 2979-2986 (2020), DOI: 10.1021/acsenergylett.0c01767
    [ ACS Energy Lett. online ]
  6. Holger Euchner, B. Vinayan, M. Anji Reddy, M. Fichtner and Axel Groß, Alkali metal insertion in hard carbon - the full picture, J. Mater. Chem. A 8, 14205-14213 (2020), DOI: 10.1039/D0TA04868B
    [ J. Mater. Chem. A online ]   
  7. Florian Gossenberger, Fernanda Juarez, and Axel Groß, Sulfate, bisulfate and hydrogen co-adsorption on Pt(111) and Au(111) in an electrochemical environment , Front. Chem. 8, 634 (2020), Research Topic: Interfacial Structures and Their Properties, DOI:  10.3389/fchem.2020.00634, Open Access
    [ PaperFrontiers in Chemistry online ]  
  8. Sung Sakong, Ann-Kathrin Henß, Joost Wintterlin, and Axel Groß, Diffusion on a crowded surface: kMC simulations, J. Phys. Chem. C 124, 15216–15224 (2020), DOI: 10.1021/acs.jpcc.0c03042
    [ JPCC onlineSupplementary Cover ]
  9. Yanjiao Ma, Yuan Ma, Gabriele Giuli, Holger Euchner, Axel Groß, Giovanni Orazio Lepore, Francesco d'Acapito, Dorin Geiger, Johannes Biskupek, Ute Kaiser, Hanna M. Schütz, Anna Carlsson, Thomas Diemant, R. Jürgen 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, Open Access
    [ PaperAdv. Energy Mater. online , Inside Back Cover]  
  10. Daniel Stottmeister and Axel Groß, Strain Dependence of Metal Anode Surface Properties, ChemSusChem 13, 3147-3153 (2020), DOI: 10.1002/cssc.202000709, Open Access
    [ Paper , ChemSusChem onlineChemSusChem cover featureCover ]
  11. Holger Euchner, Jin Hyun Chang, and Axel Groß, On stability and kinetics of Li-rich transition metal oxides and oxyfluorides, J. Mater. Chem. A 8, 7956-7967 (2020), DOI: 10.1039/D0TA0154E  
    [ J. Mater. Chem. A online ]   
  12. Anik Sen and Axel Groß, Effect of Electron Withdrawing/Donating Groups on the Sensitizing Action of the Novel Organic Dye "3-(5-(4-(Diphenylamino)Styryl)Thiophen-2-yl)-2-Cyanoacrylic Acid"  for N-Type Dye Sensitized Solar Cells: A Theoretical Study, J. Phys. Chem. C 124, 8526-8540 (2020), DOI: 10.1021/acs.jpcc.0c00369
    [ JPCC online ]
  13. Sung Sakong and Axel Groß, 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
    [ PCCP online ,  PCCP Inside front coverInside Cover ]
  14. Jie Wei, Reihaneh Amirbeigiarab, Yan-Xia Chen, Sung Sakong, Axel Groß, and Olaf Magnussen, The dynamic nature of CO adlayers on Pt(111) electrodes, Angew. Chem. Int. Ed. 59, 6182-6186 (2020), DOI: 10.1002/anie.201913412, Open Access
    [ PaperAngewandte online ]
  15. Axel Groß, Theory of solid/electrolyte interfaces, in Surface and Interface Science, Vol. 8, Interfacial Electrochemistry, 471-515, ed. by Klaus Wandelt, WILEY-VCH Verlag GmbH & Co.
    [ Wiley online ]

Publications in 2019

  1. Markus Jäckle and Axel Groß, Influence of electric fields on metal self-diffusion barriers and its consequences on dendrite growth in batteries, J. Chem. Phys. 151, 234707 (2019) , Editor's Pick.
    [ Preprint , J. Chem. Phys. online ]
  2. M. Cambaz, B. Vinayan, H. Euchner, S.A. Geßwein, T. Braun, A. Groß, M. Fichtner, Design and tuning of the electrochemical properties of Vanadium-based cation disordered rock-salt oxide positive electrode material for lithium-ion batteries, ACS Appl. Mater. Interfaces 11, 39848-39858 (2019).
    [ ACS Appl. Mater. Interfaces online ]
  3. F. Belviso, et int., A. Groß, et int., D. Puggioni, R. Cortese, A. Cammarata, Atomic-scale design protocols towards energy, electronic, catalysis and sensing applications, Inorg. Chem.  58, 14939-14980 (2019), doi: 10.1021/acs.inorgchem.9b01785
    [ Inorg. Chem. online ]
  4.  B. Vinayan, H. Euchner, Z. Zhao-Karger, T. Diemant, Z. Li, R.J. Behm, A. Groß, M. Fichtner, Insights into the electrochemical processes of rechargeable Magnesium-Sulfur batteries with new cathode design, J. Mater. Chem. A 7, 25490-25502 (2019).
    [ J. Mater. Chem. A online ]
  5. H. Euchner, Oliver Clemens, M. Anji Reddy, Unlocking the potential of weberite-type metal fluorides in electrochemical energy storage, npj Comput. Mater.  31, 31 (2019).
    [ npj Comput. Mater. online ]
  6. Anik Sen and Axel Groß, Does involving additional linker always increase the efficiency of an organic dye for p-type dye sensitized solar cells?, ACS Appl. Energy Mat. 2, 6341-6347 (2019).
    [ ACS Appl. Energy Mat. online ]
  7. Eleni I. Alexandrou, Axel Groß, and Naoum C. Bacalis, Electronic factors determining the methane bond breaking process on small aluminum clusters, Int. J. Quantum Chem.  119, e26003 (2019), DOI:10.1002/qua.26003
    [ IJQC online ]
  8. F. Buchner,  K. Forster-Tonigold, J. Bansmann, J. Kim, A. Gross, and R.J. Behm, Interaction between Li, Ultrathin Adsorbed Ionic Liquid Films and CoO(111) Thin Films: A Model Study of the Solid|Electrolyte Interphase Formation, Chem. Mater.  31, 5537-5549 (2019).
    [ Chem. Mater. online ]
  9. Anik Sen and Axel Groß, Promising sensitizers for Dye Sensitized Solar Cells - A comparison of Ru(II) with other earth’s scarce and abundant metal polypyridine complexes, Int. J. Quant. Chem. 119, e25963 (2019).
    [ IJQC online ]
  10. Nicolas Hörmann and Axel Groß, Phase field parameters for battery compounds from first principles calculations, Phys. Rev. Mater. 3, 055401 (2019).
    [ Phys. Rev.  Mater. online ]
  11. David Mahlberg, Sung Sakong, Katrin Forster-Tonigold and Axel Groß, Improved DFT adsorption energies with semi-empirical dispersion corrections, J. Chem. Theory Comput. 15, 3250-3259 (2019).
    [ JCTC online ]
  12. Holger Euchner and Axel Groß, Predicting accurate phonon spectra: An improved description of the lattice dynamics in thermoelectric clathrates based on the SCAN meta-GGA functional, Chem. Mater. 31, 2571-2576 (2019).
    [ Chem. Mater. online ]
  13. Axel Groß and Sung Sakong, Modelling the electric double layer at electrode-electrolyte interfaces, Curr. Opin. Electrochem. 14, 1-6 (2019).
    [ Preprint  ,   Curr. Opin. Electrochem. online ]
  14. Olaf Magnussen and Axel Groß, Toward an atomic-scale understanding of electrochemical interface structure and dynamics, perspective, J. Am. Chem. Soc. 141, 4777-4790 (2019).
    [ JACS online ]
  15.  Ann-Kathrin Henß, Sung Sakong, Philipp K. Messer, Joachim Wiechers, Rolf Schuster, Don C. Lamb, Axel Groß, and Joost Wintterlin, Density fluctuations as door-opener for diffusion on crowded surfaces, Science 363, 715-718 (2019). DOI: 10.1126/science.aav4143
    [ Science online ]
    See Physics Today 72, 19 (2019).
    [ Physics Today online ]
    See Nature Materials 18, 431 (2019).
    [ Nature Materials online  ]
    Press Release LMU München
    [ LMU (in English)LMU (in German) ]

Publications in 2018

  1. Theodoros Tsatsoulis, Sung Sakong, Axel Groß, and Andreas Grüneis, Reaction energetics of Hydrogen on the Si(100) surface revisited: A periodic many-electron theory study, J. Chem. Phys. 149, 244105 (2018).
    [ Preprint  , arXiv , JCP online ]
  2. M. Anji Reddy, M. Helen,  A. Groß, Maximilian Fichtner, Holger Euchner,  Insight into Sodium Insertion and Storage Mechanism in Hard Carbon, ACS Energy Lett. 3, 2851-2857 (2018).
    [  ACS Energy Lett. online , Inside Cover ]
  3. Markus Jäckle, Katharina Helmbrecht, Malte Smits, Daniel Stottmeister, and A. Groß, Self-Diffusion Barriers: Possible Descriptors for Dendrite Growth in Batteries?, Energy Environ. Sci. 11, 3400-3407 (2018). DOI: 10.1039/C8EE01448E
    [  Energy Environ. Sci. online , Inside Cover ]
    Part of the  themed collection: [2018 Energy and Environmental Science HOT Articles ]
    Covered in Chemistry World
    [  Chemistry World online ]
  4. Sung Sakong and Axel Groß, The electric double layer at metal-water interfaces revisited based on a charge polarization scheme, J. Chem. Phys. 149, 084705 (2018).
    [ Preprint , JCP online ]
  5. Florian Buchner, Katrin Forster-Tonigold, Jihyun Kim, Christiane Adler, Joachim Bansmann, Axel Groß, R. Jürgen Behm, Experimental and Computational Study on the Interaction of an Ionic Liquid Monolayer with Lithium on Pristine and Lithiated Graphite, J. Phys. Chem. C  122, 18968-18981 (2018).
    [  JPCC online ]
  6. Maral Bozorgchenani, Florian Buchner, Katrin Forster-Tonigold, Axel Groß, R. Jürgen Behm, Adsorption of ultrathin ethylene carbonate films on pristine and lithiated graphite and their  interaction with Li, Langmuir 34, 8451–8463 (2018).
    [  Langmuir online ]
  7. M.A. Cambaz, B.P. Vinayan, H. Euchner, R.E. Johnsen, A.A. Guda, A. Mazilkin, Y.V. Rusalev, A.L. Trigub, A. Groß, and M. Fichtner, Design of Nickel-based cation-disordered rock-salt oxides: The eff ect of transition metal (M = V, Ti, Zr, Nb) substitution in LiNi0.5M0.5O2 binary systems, ACS Appl. Mater. Interfaces 10, 21957-21964 (2018).
    [  ACS Appl. Mater. Interfaces online ]
  8. A. Groß, Structure of electrode-electrolyte interfaces, modeling of double layer and electrode potential, subm. to the Handbook of Materials Modeling, Volume 2 Applications: Current and Emerging Materials, edited by Wanda Andreoni and Sidney Yip, section editors Karsten Reuter and Horia Metiu, Springer (2018), doi:  10.1007/978-3-319-50257-1_7-1
    [  Springer online ]
  9. A. Groß, Computational modelling of electrocatalytic reactions, Encyclopedia of Interfacial Chemistry: Surface Science and Electrochemistry, Ed. Klaus Wandelt, Elsevier, vol. 5, 455-465 (2018).
    [  Elsevier online ]
  10. A. Groß, Fundamental challenges for modeling electrochemical energy storage systems at the atomic scale, Top. Curr. Chem. 376, 17 (2018).
    [  Springer online ]
  11. F. Buchner, B. Uhl, K. Forster-Tonigold, J. Bansmann, A. Gross, and R.J. Behm, Structure Formation and Surface Chemistry of Ionic Liquids on Model Electrode Surfaces - Model Studies for the Electrode | Electrolyte Interface in Li-ion Batteries, J. Chem. Phys. 148, 193821 (2018).
    [ Preprint  , JCP online ]