Institute of Theoretical Chemistry: Selected Publications

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[all | 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 2021

  1. Katharina Helmbrecht, Holger Euchner, and Axel Groß, Revisiting the chevrel phase: Impact of dispersion corrections on the properties of  Mo6S8 for cathode applications, submitted to Chemistry of Materials, posted on ChemRxiv, DOI: 10.33774/chemrxiv-2021-d77zd
    [ Preprint , ChemRxiv]
  2. 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, submitted to the J. Vac. Sci. Technol. A.
  3. 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, submitted to J. Phys. Chem. C.
  4. Manuel Dillenz, Mohsen Sotoudeh, Clarissa Glaser, Jürgen Janek, Axel Groß, Holger Euchner, Unravelling charge carrier mobility in d0-metal-based spinels, invited submission to Adv. Energy Mater.
  5. Fernanda Juarez, Hui Yin, and Axel Groß, Composition and electronic structure of Mn3O4 and Co3O4 cathodes in zinc/air batteries: a DFT study invited submission to the Cynthia Friend Festschrift, J. Phys. Chem. C, posted on ChemRxiv, DOI: chemrxiv-2021-h2rrd10.33774
    [ Preprint, Supporting Information, ChemRxiv   ]
  6. Axel Groß, Quantum chemistry and machine learning in computational materials and interface chemistry, Extended abstract for the 7th bwHPC Symposium 2021, Ulm University, submitted.
    [ Preprint ]
  7. Mohsen Sotoudeh and Axel Groß, Descriptor and scaling relations for ion mobility in crystalline solids, submitted, posted at Reseach Square, DOI: 10.21203/
    [ Preprint, Research Square]
  8. David Mahlberg, Sung Sakong, and Axel Groß, Structure of PtRu/Ru(0001) and AgPd/Pd(111) surface alloys: A kinetic Monte Carlo study, submitted to the Peter Saalfrank Festschrift, posted on ChemRxiv, DOI: 10.33774/chemrxiv-2021-shxvw
    [ Preprint , ChemRxiv]
  9. Sung Sakong, Jun Huang, Michael Eikerling, Axel Groß,  The Structure of the Electric Double Layer: Atomistic vs. Continuum Approaches , Curr. Opin. Electrochem., submitted, posted on OPARU,  DOI: 10.18725/OPARU-39697
    [ Preprint , OPARU]
  10. Axel Groß and Sung Sakong,  Ab initio simulations of water/metal surfaces, invited contribution to the thematic issue on Computational Electrochemistry in Chem. Rev., submitted, posted on OPARU,  DOI: 10.18725/OPARU-38522
    [ Preprint , OPARU]
  11. 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., accepted for publication, DOI: 10.1002/chem.202102776, Open Access, posted on ChemRxiv, DOI: 10.33774/chemrxiv-2021-2wlll
    [ Preprint , Chem. Eur. J. onlineChemRxiv]
  12. 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 ]
  13. 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
    [ Preprint , Electrochimica Acta , ChemRxiv , Open Access until December 2, 2021  ]
  14. Jun Huang, Mengru Li, Mohammad J. Eslamibidgoli, Michael Eikerling, Axel Groß,  Cation overcrowding effect on the oxygen evolution reactions, JACS Au 1, 1752-1765 (2021), DOI: 10.1021/jacsau.1c00315 , Open Access
    [ Paper , JACS Au]
  15. 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 ]
  16. 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 ]
  17. 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 ]
  18. 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 ]
  19. 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
    Preprint, ACS CatalysisChemRxiv]
  20. 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 ]
  21. 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 ]
  22. 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 ]
  23. 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]
  24. 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 ]
  25. 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 ]
  26. 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).
    [ 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).
    [  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 ]