Institute of Theoretical Chemistry: Selected Publications

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[all | 2020 | 2019 | 2018 | 2017 | 2016 | 2015 | 2014 | 2013 | 2012 | 2011 | 2010 | 2009 | 2008 | 2007 and earlier | Press Releases | Presentations ]

Gallery of cover images and graphics

Publications in 2020

  1. Axel Groß, Molecular Dynamics of the Electrochemical Interface and the Double Layer, in Atomic-Scale Modelling of Electrochemical Systems, edited by Marko Melander, Tomi Laurila, Kari Laasonen, 9781119605614, Copyright (IN PRESS) John Wiley and Sons Ltd.
  2. 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, subm. to ChemPhysChem.
  3. Axel Groß, Grand-canonical approaches to understand structures and processes at electrochemical interfaces from an atomistic perspective, Curr. Opin. Electrochem., subm.
  4. 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, Electrochim. Acta, subm.
  5. Mohsen Sotoudeh, Manuel Dillenz, and Axel Groß, Mechanism of magnesium transport in spinel chalcogenides, submitted.
  6. 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, accepted for publication.
  7. 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., accepted for publication, DOI: 10.1016/j.elecom.2020.106876,  Open Access
    [ PreproofElectrochem. Comm. online ]
  8. David Mahlberg and Axel Groβ, Vacancy assisted diffusion on single-atom surface alloys, ChemPhysChem, accepted for publication, DOI: 10.1002/cphc.202000838, Open Access
    [ PreprintChemPhysChem online ]
  9. 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 ]
  10. 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 ]
  11. 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 ]
  12. 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 ]
  13. 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 ]   
  14. 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 ]  
  15. Sung Sakong, Ann-Kathrin Henß, Joost Wintterlin, and Axel Groß, Diffusion on a crowded surface: kMC simulations, J. Phys. Chem.  124, 15216–15224 (2020), DOI: 10.1021/acs.jpcc.0c03042
    [ JPCC onlineSupplementary Cover ]
  16. 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]  
  17. 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 ]
  18. 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 ]   
  19. 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 ]
  20. 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 ]
  21. 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 ]
  22. 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, 193281 (2018).
    [ Preprint  , JCP online ]

Publications in 2017

  1. Luis A. Mancera, Albert K. Engstfeld, Andreas Bensch, R. Jürgen Behm, and A. Groß, Challenges in bimetallic multilayer structure formation: Pt growth on Cu monolayers on Ru(0001), PhysChemChemPhys   19, 24100-24014 (2017).
    [  PCCP online ]
  2. Mohammad Javad Eslamibidgoli, Axel Groß, 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)
    [  PCCP online , Inside Cover ]
  3. F.-Q. Xie, X.-H. Lin, A. Gross, F. Evers, F. Pauly, and Th. Schimmel, Multiplicity of atomic reconfigurations in a Pb single-atom transistor, Phys. Rev. B  95, 195415 (2017).
    [ Preprint  , Phys. Rev. B online ]
  4. A. Sergeev, A. Chertovich, D. Itkis, A. Sen, A. Groß, A. Khoklov, Electrode/electrolyte interface in the Li-O2 battery: Insight from molecular dynamics study, J. Phys. Chem. C 121, 14463-14469 (2017).
    [arXiv , J. Phys. Chem. C online ]
  5. Axel Groß 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 , Electrocatalysis online , Front cover ]
  6. Sung Sakong and Axel Groß, Methanol oxidation on Pt(111) from first-principles in heterogeneous and electro-catalysis, Electrocatal. 8, 577-586 (2017).
    [ Preprint , Electrocatalysis online ]
  7. Sung Sakong, Julia M. Fischer, David Mahlberg, R. Jürgen Behm and Axel Groß, 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 , Electrocatalysis online ]

Publications in 2016

  1. Xiaohang Lin, Florian Gossenberger, and Axel Groß, Ionic adsorbate structures on metal electrodes calculated from first principles,  Ind. Eng. Chem. Res.  55, 11107-11113 (2016); Special Issue on Best Presentations ACS 2016 - San Diego.
    [ Preprint  ,  I&EC Research online ,   Virtual Special Issue ]
  2. Julia M. Fischer, David Mahlberg, Tanglaw Roman, and Axel Groß, Water adsorption on bimetallic PtRu/Pt(111)  surface alloys,  Proc. R. Soc. A 472, 20160618 (2016).
    [ Preprint   ,   Proceedings A online , Front Cover ]
  3. Maryam Naderian and Axel Groß , From single molecules to water networks: dynamics of water adsorption on Pt(111), J. Chem. Phys. 145, 094703 (2016).
    [ Preprint  ,  JCP online ]
  4. Maral Bozorgchenani, Maryam Naderian, Hanieh Farhkondeh, Johannes Schnaidt, Benedikt Uhl, Joachim Bansmann, Axel Groß, Jürgen Behm, and Florian Buchner, Structure Formation and Thermal Stability of Mono- and Multilayers of Ethylene Carbonate on Cu(111) ‒ A Model Study of the Electrode|Electrolyte Interface, J. Phys. Chem. C 120, 16791-16803 (2016).
    [ Preprint  JPCC online]
  5. Florian Gossenberger, Tanglaw Roman and Axel Groß , Hydrogen and halide co-adsorption on Pt(111) in an electrochemical environment: a computational perspective, Electrochim. Acta 216,  152-159 (2016).
    [ Preprint Electrochim. Acta online ]
  6. Sung Sakong and Axel Groß, The importance of the electrochemical environment in the electro-oxidation of methanol on Pt(111), ACS Catal. 6,  5575 (2016).
    [ ACS article on Request , ACS Catal. online ]
  7. Tanglaw Roman and Axel Groß, Polymorphism of water in two dimensions, J. Phys. Chem. C 120,  13649 (2016)
    [ Preprint , JPCC online ]
  8. Sung Sakong, Katrin Forster-Tonigold, and Axel Groß, 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  , JCP online , Front cover ]
  9. Xiaohang Lin, Ferdinand Evers, and Axel Groß , First-principles study of the structure of water layers on flat and stepped Pb electrodes, Beilstein J. Nanotechnol. 7, 533 (2016).
    [ Preprint  , Paper BJNano online ]
  10. K.M. Schüttler, L.A. Mancera, T. Diemant, A. Groß, and R.J. Behm, Interaction of CO with PtxAg1-x/Pt(111) surface alloys: More than dilution by Ag atoms, Surf. Sci. 650, 237-254 (2016).
    [ Preprint , Surf. Sci. online ]
  11. Y. Dai, B. Eggers, M. Metzler, D. Künzel, A. Groß, T. Jacob, U. Ziener, Cyanophenyl vs. pyridine substituent: Impact on adlayer structure and formation of HOPG and Au(111), Phys. Chem. Chem. Phys. 18,  6668-6675 (2016).
    [ PCCP online]
  12. F. Gschwind, G. Rodriguez-Garcia, D.J.S. Sandbeck, A. Groß, M. Weil, M. Fichtner, N. Hörmann, Fluoride ion batteries: Theoretical performance, safety, toxicity and a combinatorial screening of new electrodes, J. Fluorine Chem. 182,  76-90 (2016).
    [ J. Fluorine Chem. online ]
  13. Axel Groß, Ab initio molecular dynamics simulations of the O2/Pt(111) interaction, Catal. Today  260,  60-65 (2016).
    [ Preprint , Catal. Today online]
  14. Florian Buchner, Katrin Forster-Tonigold, Maral Bozorgchenani, Axel Groß, and R. Jürgen Behm, Interaction of a Self-assembled Ionic Liquid Layer with Graphite(0001): A Combined Experimental and Theoretical Study, J. Phys. Chem. Lett. 7,  226-233 (2016).
    [ Preprint , JPCL online]

Publications in 2015

  1. Nicolas Hörmann, Jochen Rohrer, Axel Groß, and Payam Kaghazchi, Stabilization of the γ-Sn phase in tin nanoparticles and nanowires, Appl. Phys. Lett. 107,  123101 (2015).
    [ Preprint , APL online]
  2. Sung Sakong, Maryam Naderian, Kiran Mathew, Richard G. Hennig, and Axel Groß , Density functional theory study of the electrochemical interface between a Pt electrode and an aqueous electrolyte using an implicit solvent method, J. Chem. Phys. 142,  234107 (2015).
    [ Preprint , JCP online]
  3. Jeff Greeley and Axel Groß, Preface - Special Issue on Reactivity concepts at interfaces: coupling theory with experiment, Surf. Sci. 640, 1 (2015).
    [ Surf. Sci. online]
  4. Katrin Forster-Tonigold and Axel Groß, A systematic DFT study of substrate reconstruction effects due to thiolate and selenolate adsorption, Special Issue of Surface Science on Reactivity Concepts at Surfaces, Surf. Sci. 640,  18-24 (2015).
    [ Preprint , Surf. Sci. online]
  5. Nicolas Hörmann, Axel Groß, and Payam Kaghazchi, Semiconductor-metal transition induced by nanoscale stabilization, PhysChemChemPhys 17, 5569-5573 (2015).
    [ Preprint  PCCP online]
  6. B. Westenfelder, J. Biskupek, J.C. Meyer, S. Kurasch, X. Lin, F. Scholz, A. Groß, and U. Kaiser, Bottom-up formation of robust gold carbide, Sci. Rep. 5, 8891 (2015).
    [Preprint, Sci. Rep. online
  7. Axel Groß and Klaus Wandelt, Preface - Special Issue on Surface Science and Electrochemistry - 20 years later, Surf. Sci. 631, 1 (2015).
    [ Surf. Sci. online]
  8. Florian Gossenberger, Tanglaw Roman, and  Axel Groß, Equilibrium coverage of halides on metal electrodes, Surf. Sci. 631, 17-22 (2015).
    [Preprint, Surf. Sci. online]
  9. Nicolas Hörmann, Markus Jäckle, Florian Gossenberger, Tanglaw Roman, Katrin Forster-Tonigold, Maryam Naderian, Sung Sakong, and Axel Groß, Some challenges in the first-principles modeling of structures and processes in electrochemical energy storage and transfer, J. Power Sources 275, 531-538 (2015).
    [ Preprint J. Power Sources online]

Publications in 2014

  1. P. Schnäbele, R. Korytar, A. Bagrets, T. Roman,T. Schimmel, A. Groß, and F. Evers, Ab-initio Transport Calculations for Single-atom Copper Junctions in the Presence of Hydrogen Chloride, J. Phys. Chem. C 118, 28252 (2014). [ Preprint , JPCC online] Axel Groß, Theory of solid/electrolyte interfaces, Psi-k Highlight #125, shortened version of a book chapter that will appear in Surface and Interface Science, Vol. 7: Solid/Liquid and Biological Interfaces, ed. by Klaus Wandelt, WILEY-VCH Verlag GmbH & Co.
    [ Psi-k Highlight, Psi-k Webpage]
  2. Markus Jäckle and Axel Groß, Microscopic properties of lithium, sodium and magnesium battery anode materials related to possible dendrite growth, J. Chem. Phys. 141, 174710 (2014).
    [Preprint , JCP online]
  3. Katrin Forster-Tonigold and Axel Groß, Dispersion corrected RPBE studies of liquid water, J. Chem. Phys. 141, 064501 (2014).
    [Preprint, JCP online]
  4. Axel Groß, Florian Gossenberger, Xiaohang Lin, Maryam Naderian, Sung Sakong, and Tanglaw Roman, Water structures at metal electrodes studied by ab initio molecular dynamics simulations, J. Electrochem. Soc. 161, E3015-E3020 (2014).
    [Preprint , JES online]
  5. Tanglaw Roman, Florian Gossenberger, Katrin Forster-Tonigold, and  Axel Groß, Halide adsorption on close-packed metal electrodes, PhysChemChemPhys 16,  13630-13634 (2014).
    [Preprint, PCCP online ]
  6. Nicolas Hörmann and  Axel Groß, Polar surface energies of iono-covalent materials: Implications of a charge transfer model tested on  Li2FeSiO4 surfaces, ChemPhysChem 15,  2058-2069 (2014).
    [ ChemPhysChem online]
  7. Axel Groß, Kleinste Teilchen mit großer Wirkung, HZwei, Magazin für Wasserstoff und Brennstoffzellen 14, 26 (2014).
    [Preprint, HZwei online]
  8. Xiaohang Lin, Arindam Dasgupta, Fangqing Xie, Thomas Schimmel, Ferdinand Evers and  Axel Groß, Exchange processes in the contact formation of Pb electrodes, Electrochim. Acta 140, 505-510 (2014).
    [Preprint, Electrochim. Acta online ]
  9. Florian Gossenberger, Tanglaw Roman, Katrin Forster-Tonigold, and  Axel Groß, Change of the work function of platinum electrodes induced by halide adsorption, Beilstein J. Nanotechnol. 5, 152-161 (2014).
    [Preprint, BJNano online, Article ]
  10. Nicolas Hörmann and  Axel Groß, Stability, composition and properties of Li2FeSiO4 surfaces studied by DFT, J. Solid State Electrochem. 18, 1401-1413 (2014).
    [Preprint , J. Solid State Electrochem online]
  11. Michael Mehlhorn, Sebastian Schnur, Axel Groß and Karina Morgenstern, Molecular-scale imaging of water near charged surfaces, ChemElectroChem 1, 431-435 (2014).
    [Preprint , ChemElectroChem online]
  12. Cristina Diaz, Axel Gross, Bret Jackson, and Geert-Jan Kroes, Elementary Molecule-Surface Scattering Processes Relevant to Heterogeneous Catalysis: Insights from Quantum Dynamics Calculations, in Molecular Quantum Dynamics: From Theory to Applications, ed. Fabien Gatti, Springer Physical Chemistry in Action, pp. 31-58 (2014), DOI 978-3-642-45290-1_2 .
    Springer online]

 

Publications in 2013

  1. Oliver Potzel and Gerhard Taubmann, The pressure dependence of the solid state structure of biphenyl from DFT calculations, PhysChemChemPhys  15, 20288–10293 (2013).
    [Preprint, PCCP online]
  2. Berndt Koslowski, Anna Tschetschetkin, Norbert Maurer, and Paul Ziemann, Jan Kučera and Axel Groß, 4,4'-dithiodipyridine on Au(111): a combined STM, STS, and DFT study, J. Phys. Chem. C 117, 20060-20067 (2013).
    [Preprint , JPCC online ]
  3. Katrin Forster-Tonigold, Xia Stammer, Christof Wöll, and  Axel Groß, Temperature e ffects in the vibrational spectra of self-assembled monolayers, Phys. Rev. Lett. 111, 086102 (2013).
    [Preprint, PRL online]
  4. Florian Buchner, Katrin Forster-Tonigold, Benedikt Uhl, Dorothea Alwast, Nadja Wagner, Axel Groß, and R. Jürgen Behm, Towards the Microscopic Identification of Anions and Cations at the Ionic Liquid | Ag(111) Interface: A Combined Experimental and Theoretical Investigation , ACS Nano 7, 7773-7784 (2013).
    [Preprint, ACS Nano online]
  5. P. Quaino, N. Luque, G. Soldano, R. Nazmutdinov, E. Santos, T. Roman, A. Lundin, A. Groß, and W. Schmickler,  Solvated protons in density functional theory - a few examples , Electrochim. Acta 105, 248-253 (2013).
    [Preprint, Electrochim. Acta online]
  6. Daniela Künzel and  Axel Groß, Influence of the solvent on the stability of bis(terpyridine) structures on graphite, Beilstein J. Nanotechnol.  4, 269–277 (2013).
    [Preprint, BJNano online, Article ]
  7. Tanglaw Roman and  Axel Groß, Periodic density-functional theory calculations on work-function changes induced by adsorption of halogens on Cu(111), Phys. Rev. Lett. 110, 156804 (2013).
    [Preprint, PRL online]
  8. X. Lin, A. Dasgupta, F. Xie, A. Groß, F. Evers, and Th. Schimmel, Elucidating microscopic processes in electrochemically controlled Pb atomic-scale switches in: Advances in Nanotechnology - Physics, Chemistry, and biology of Functional Nanostructures, Eds. T. Schimmel, H. v. Loehneysen, and M. Barczewski, Baden-Württemberg Stiftung "Research" Series No. 69, 197-219 (2013), ISBN 978-3-00-039257-3.
    [Preprint]
  9. L. Mancera, R.J. Behm, and A. Groß, Structure and local reactivity of PdAg/Pd(111) surface alloys, PhysChemChemPhys  15, 1497–1508 (2013).
    [Preprint, PCCP online]
  10. L. Mancera and D.M. Benoit, Towards an understanding of the vibrational spectrum of the neutral Au7 cluster, PhysChemChemPhys  15, 1929–1943 (2013).
    [ PCCP online]
  11. C. Carbogno, A. Groß, J. Meyer, and K. Reuter, O2 Adsorption Dynamics at Metal Surfaces: Non-Adiabatic Effects, Dissociation and Dissipation,  in "Dynamics of Gas-Surface Interactions: Atomic-level Description of Elementary Processes", eds. Ricardo Díez Muiño and Heriberto Fabio Busnengo, Springer Series in Surface Sciences, Vol. 50, pp. 389-419 (2013).
    [Preprint, Springer online]
  12. Tanglaw Roman and A. Groß, Structure of water layers on hydrogen-covered Pt electrodes, Catal. Today.  202, 183–190 (2013).
    [Preprint, Catalysis Today online  ]
  13. A. Groß, Ab initio molecular dynamics study of H2 adsorption on sulfur- and chlorine-covered Pd(100) , Surf. Sci.  608, 249–254 (2013).
    [Preprint, Surface Science online  ]

Publications in 2012

  1. S.P. Rittmeyer and A. Groß, Structural and Electronic Properties of Oligo- and Polythiophenes Modified by Substituents, Beilstein J. Nanotechnol.  3, 909–919 (2012).
    [Preprint , BJNano online, Article ]
  2. S. Sakong, C. Mosch, A. Lozano, H.F. Busnengo, and A. Groß, Lowering reaction barriers in surface reactions through concerted reaction mechanisms, ChemPhysChem 13, 3467–3471 (2012).
    [Preprint, ChemPhysChem online  , Inside cover ]
  3. Tanglaw Roman, Jan Kucera, Katrin Tonigold, Xiaohang Lin, Daniela Künzel and A. Groß, Structures and processes at metal-liquid interfaces, inside 10, 48-53 (2012).
    [Preprint, inside online  ]
  4. T. Waldmann, C. Nenon, K. Tonigold, H.E. Hoster, A. Groß, and R.J. Behm, Substrate configuration effects on large organic molecule adsorption, PCCP 14, 10726–10731 (2012).
    [ Preprint , PCCP online  ]
  5. N. Bacalis, A. Metropoulos, and A. Groß, Theoretical study of the O2 + Al4 (tetrahedal) system in its singlet state and comparison with its triplet state, J. Phys. Chem. C 116, 16430–16435 (2012).
    [Preprint, J. Phys. Chem. C online  ]
  6. Thomas Waldmann, Daniela Künzel, Harry E. Hoster, Axel Groß, R. Jürgen Behm, Oxidation of an organic adlayer - a bird's eye view, J. Am. Chem. Soc. 134, 8817–8822 (2012).
    [Preprint , JACS online  ]
  7. Xiaohang Lin and A. Groß, First-principles study of the water structure on flat and stepped gold surfaces, Surf. Sci. 606, 886-891 (2012).
    [Preprint , Surface Science online  ]
  8. A. Groß, Hydrogen on metal surfaces: Forever young, Surf. Sci. 606, 690-691 (2012).
    [Preprint , Surface Science online  ]
  9. Katrin Tonigold and A. Groß, Dispersive interactions in water bilayers at metallic surfaces: a comparison of the PBE and RPBE functional including semi-empirical dispersion corrections, J. Comput. Chem. 33, 695-701 (2012) .
    [Preprint, JCC online  ]
  10. A. Groß, Ab initio molecular dynamics simulations of the adsorption on complex surfacesProceedings of the NIC Symposium 2012, John von Neumann Institute for Computing, 2012, Jülich, NIC Series Volume 45, 107-114.
    [Preprint , NIC online  ]
  11. J. Kucera and A. Groß, Reduced Pd density of states in Pd/SAM/Au junctions: the role of adsorbed hydrogen atoms, PhysChemChemPhys 14, 2353-2361 (2012).
    [ Preprint , PCCP online  ]

Publications in 2011

  1. A. Groß, Coverage effects in the adsorption on H2 on Pd(100) studied by ab initio molecular dynamics simulations, J. Chem. Phys. 135, 174707 (2011). (selected as a JCP Research Highlight)
    [ Preprint , Article, JCP online  ]
  2. Daniel Caterbow, Daniela Künzel, Michael G. Mavros, Axel Groß, Katharina Landfester, and Ulrich Ziener, Septipyridines as conformationally controlled substitutes for inaccessible bis(terpyridine)s in two-dimensional self-assembly, Beilstein J. Nanotech. 2, 405-415 (2011).
    [ Paper , Beilstein  online  ]
  3. Simon Kurasch, Jannik C. Meyer, Daniela Künzel, Axel Groß, and Ute Kaiser, Simulation of Bonding effects in HRTEM images of light element materials, Beilstein J. Nanotech.  2, 394-404 (2011).
    [ Paper , Beilstein  online  ]
  4. J. Kucera and A. Groß, Influence of water on the properties of an Au/Mpy/Pd metal-molecule-metal junction, Beilstein J. Nanotech. 2, 384-393 (2011).
    [ Paper , Beilstein  online  ]
  5. M. Roos, B. Uhl, D. Künzel, H.E. Hoster, Axel Groß, R.J. Behm, Intermolecular vs molecule-substrate interaction - a combined STM and theoretical study of supramolecular phases on graphene/Ru(0001),  Beilstein J. Nanotech. 2, 365-373 (2011).
    [ Paper , Beilstein  online  ]
  6. H.E. Hoster, A. Bergbreiter, O.B. Alves, R.J. Behm, and A. Groß, Electrocatalytic reactivity of bimetallic nanostructures and nanostructured surfaces, in: Nanotechnology-Fundamentals and Application of Functional Nanostructures, Eds. T. Schimmel, H. v. Loehneysen, and M. Barczewski, Baden-Württemberg Stiftung, Research Series. No. 56, Karlsruhe (2011), p. 333-354. ISBN: 978-3-00-030810-9
    [Baden-Württemberg-Stiftung online  ]
  7. D. Künzel, K. Tonigold, J. Kucera, M. Roos, H.E. Hoster, R.J. Behm, A. Groß, Adsorption of supramolecular building blocks on graphite: A force field and density functional theory study, ChemPhysChem 12,  2242-2245 (2011).
    [ Preprint  , ChemPhysChem online]
  8. M. Roos, D. Künzel, B. Uhl, H. Huang, O.B. Alves, H.E. Hoster, Axel Groß, R.J. Behm, Hierarchical Interactions and their Influence upon the Adsorption of Organic Molecules on a Graphene Film, J. Am. Chem. Soc. 133, 9208-9211 (2011). 
    [ Preprint , JACS online ]
  9. O. Potzel and G. Taubmann, The pressure induced B1–B2 phase transition of alkaline halides and alkaline earth chalcogenides. A first principles investigation , J. Solid State Chem. 184, 1079-1084 (2011).
    [ J. Solid State Chem. online ]
  10. J.C. Meyer, S. Kurasch, H.J. Park, V. Skakalova, D. Künzel, A. Groß, A. Chuvilin, G. Algara-Siller, S. Roth, T. Iwasaki, U. Starke, J. Smet and U. Kaiser,  Experimental analysis of charge redistribution due to chemical bonding by High-Resolution Transmission Electron Microscopy, Nature Materials 10, 209-215 (2011) .
    [Preprint (arXiv) , Nature Materials online ]
  11. S. Schnur and A. Groß, Challenges in the first-principles description of reactions in electrocatalysis, Catal. Today 165, 129-137 (2011).
    [ Preprint , Catalysis Today online ]
  12. A. Groß,  Dynamics of reactions at surfaces, in "Modelling of Heterogeneous Catalytic Reactions", ed. Olaf Deutschmann, Wiley.
    [Preprint,   Wiley online ]
  13. A. Groß and Sebastian Schnur, Computational chemistry applied to reactions in electrocatalysis,  in "Catalysis in Electrochemistry: From Fundamentals to Strategies for Fuel Cell Development", ed. Elizabeth Santos and Wolfgang Schmickler, Wiley.
    [Preprint, Wiley online  ]

Publications in 2010

  1. N. Bacalis, A. Metropoulos and A. Groß, Theoretical study of the O2 interaction with a tetrahedral Al4 cluster, J. Phys. Chem. A 114, 11746 (2010).
    [ Preprint, JPCA online ]
  2. K. Tonigold and A. Groß, Adsorption of small aromatic molecules on the (111) surfaces of noble metals: a DFT study with semi-empirical corrections for dispersion effects, J. Chem. Phys. 132, 224701 (2010) .
    [ Preprint, Article , JCP online ]
  3. Xia Stammer, Katrin Tonigold, Asif Bashir, Daniel Käfer, Osama Shekhah, Christian Hülsbusch, Martin Kind, Axel Groß and Christof Wöll, A highly ordered, aromatic bidentate self-assembled monolayer on Au(111): a combined experimental and theoretical study, PCCP 12, 6445-6454  (2010).
    [ Preprint , PCCP online]
  4. B. Berberich and A. Groß, Quantum delocalization and correlation e ffects in one-dimensional chains of adsorbed hydrogen atoms, Phys. Rev. B 82, 195408 (2010)
    [ Preprint, Article , PRB online]
  5. E.I. Alexandrou, A. Groß, N.C. Bacalis, Theoretical investigation of the interaction of CH4 with Al2 and Al3 neutral and charged clusters , J. Chem. Phys. 132, 154701 (2010).
    [ Preprint, Article , JCP online]
  6. J. Kucera and A. Groß, Geometric and electronic structure of Pd/4-aminothiophenol/Au(111) metal-molecule-metal contacts: a periodic DFT study , Phys. Chem. Chem. Phys. 12, 4423-4430 (2010).
    [ Preprint , PCCP online]
  7. J.C. Meyer, S. Kurasch, H.J. Park, V. Skakalova, D. Künzel, A. Groß, A. Chuvilin,  S. Roth, and U. Kaiser,  Bonding Effects in Nitrogen Doped Graphene and Hexagonal Boron Nitride, Microsc. Microanal. 16, (Suppl.2 ) 542-543 (2010).
    [ Preprint  , Microsc. Microanal. online ]
  8. A. Groß, Ab initio molecular dynamics simulations of the adsorption of H2 on palladium surfaces,  ChemPhysChem. 11, 1374-1381 (2010).
    [ Preprint , ChemPhysChem online]
  9. Harry E. Hoster, Andreas Bergbreiter, Otávio B. Alves, R. Jürgen Behm, Axel Groß, Formation and chemical properties of nanostructured bimetallic surfaces, in: "Functional Nanostructures II", Springer Series Nanoscience & Technology, Eds. T. Schimmel and H. v. Löhneysen, Springer (2010).
    [ Preprint ]
  10. A. Lozano, A. Groß, and H. F. Busnengo, Molecular dynamics study of H2 dissociation on H-covered Pd(100), Phys. Rev. B 81, 121402(R) (2010).
    [ Article , PRB online]
  11. C. Meier, M. Roos, D. Künzel, A. Breitruck, H. Hoster, K. Landfester, A. Groß, R.J. Behm, U. Ziener, Concentration and coverage dependent adlayer structures: From two-dimensional networks to rotation in a bearing, J. Phys. Chem. C 114, 1268-1277 (2010).
    [Preprint, JPCC online]
  12. S. Schnur and A. Groß, Strain and coordination effects in the adsorption properties of early transition metals, Phys. Rev. B 81, 033402 (2010).
    [ Preprint , PRB online]
  13. Chr. Carbogno, J. Behler, K. Reuter, and Axel Groß, Signatures of nonadiabatic O2 dissociation at Al(111): First-principles fewest-switches study, Phys. Rev. B 81, 035410 (2010).
    [ Preprint, PRB online]
  14. Felix Eberle, Marc Saitner, Hans-Gerd Boyen,  Jan Kucera, Axel Groß, Andriy Romanyuk, Peter Oelhafen, Marc D'Olieslaeger, Mila Manolova and Dieter M. Kolb, A molecular "double decker" - extending the limits of current metal-molecule hybrid structures,  Angew. Chem. Int. Ed. 49, 341-345 (2010).
    [Preprint, Angewandte Chemie online]

Publications in 2009

  1. A. Groß, Ab initio molecular dynamics study of hot atom dynamics after dissociative adsorption of H2 on Pd(100), Phys. Rev. Lett. 103, 246101 (2009).
    [ Preprint, PRL online]
  2. E. Demirci, C. Carbogno, A. Groß and A. Winkler, Adsorption of CO on Ni/Cu(110) bimetallic surfaces, Phys. Rev. B  80, 085421 (2009).
    [Article (PDF), Phys. Rev. B online]
  3. D. Künzel, Th. Markert, A. Groß and D. Benoit, Bis(terpyridine)-based surface template structures on graphite: a force field and DFT study , Phys. Chem. Chem. Phys. 11, 8867-8878 (2009).
    [Preprint, PCCP online]
  4. S. Schnur and A. Groß, Properties of metal-water interfaces studied from first principles, New J. Phys. 11,125003  (2009).
    [Preprint , NJP online ]
  5. A. Lozano, A. Groß and H.F. Busnengo, Adsorption dynamics of H2 on Pd(100) from first principles, Phys. Chem. Chem. Phys. 11, 5814-5822 (2009).
    [Preprint, PCCP online]
  6. A. Groß, Theoretical Surface Science - A microscopic perspective, Springer, 2nd, revised and enlarged edition, 342 p. 132 figs., 11 tabs., hardcover, ISBN: 978-3-540-68966-9.
    [Springer online; test an excerpt: PDF, PS]
  7. Mila Manolova, Hans-Gerd Boyen, Jan Kucera, Axel Groß, Andriy Romanyuk, Peter Oelhafen, Valentina Ivanova, and Dieter M. Kolb, Chemical interactions at metal/molecule interfaces in molecular junctions - a pathway towards molecular recognition, Adv. Mater. 21, 320 (2009).
    [Preprint (PDF), Advanced Materials online]
  8. Axel Groß, Tailoring the reactivity of bimetallic overlayer and surface alloy systems, J. Phys.: Condens. Mat. 21, 084205 (2009).
    [Preprint (PDF), J. Phys.: Condens Mat online]

Publications in 2008

  1. P. Jakob , K. Anhut, S. Schnur, and A. Groß, Monodisperse microisland formation on Ni/Ru(0001) monolayers, Phys. Rev. Lett. 101, 206101 (2008).
    [Preprint (PDF), PRL online, Article (PDF)]
  2. Y. Gohda, S. Watanabe, and Axel Groß, Quantum electron transport through ultrathin Si films: effects of the interface passivation on Fermi-level pinning, Phys. Rev. Lett. 101, 166801 (2008).
    [Preprint (PDF), PRL online, Article (PDF)]
  3. Jan Kucera and Axel Groß, Adsorption of 4-mercaptopyridine on Au(111): a periodic DFT study, Langmuir , 24, 13985-13992 (2008).
    [Preprint (PDF), Langmuir online]
  4. Yoshihiro Gohda, Sebastian Schnur, Axel Groß, Influence of water on elementary reaction steps in electrocatalysis, Faraday Discuss. 140, 233-244 (2008).
    [Preprint (PDF), RSC online, Article (PDF)]
  5. C. Carbogno, J. Behler, A. Groß, and K. Reuter, Fingerprints for spin-selection rules in the interaction dynamics of O2 at Al(111), Phys. Rev. Lett. 101, 096104 (2008).
    [Preprint (PDF), PRL online, Article (PDF)]
  6. C. Mosch, C. Koukounas, N. Bacalis, A. Metropoulos, A. Groß, and A. Mavridis, Interaction of dioxygen with Al clusters and Al(111): A comparative theoretical study, J. Phys. Chem. C 112, 6924 (2008).
    [Preprint (PDF), JPCC online]
  7. Stefan Frank, Christoph Hartnig, Axel Groß, and Wolfgang Schmickler, Spiral adsorbate structures on monoatomic nanowire electrodes, Chem. Phys. Chem. 9, 1371 - 1374 (2008)
    [Preprint (PDF), ChemPhysChem online]
  8. A. Groß, Ab initio molecular dynamics simulations of the adsorption of H2 on palladium surfaces, NIC Symposium 2008, Proceedings ed. by D. Wolf, G. Münster, M. Kremer, John von Neumann Institute for Computing, Jülich, NIC Series 39, pp. 213-220, 2008.
    [Preprint (PDF), Preprint (PS) , Article (PDF)]
  9. Axel Groß, Adsorption at nanostructured surfaces from first principles, J. Comput. Theor. Nanosci. 5, 894-922 (2008).
    [Preprint (PDF) , J. Comput. Theor. Nanosci. online]
  10. S. Karakalos, S. Ladas, P. Janecek, F. Sutara, V. Nehasil, N. Tsud, K. Prince, V. Matolin, C. Chab, N. I. Papanicolaou, A. Dianat, A. Groß, Comparative study of synchrotron radiation photoelectron valence band spectra and the corresponding ab-initio calculated density of states in the Sn/Ni(111) system , Thin Sol. Films 516, 2962 (2008).
    [Preprint (PDF), Thin Solid Films online]
  11. Christoph Meier, Katharina Landfester, Daniela Künzel, Thomas Markert, Axel Groß, Ulrich Ziener, Hierarchically self-assembled host-guest network at the solid/liquid-interface for single molecule manipulation, Angew. Chem. Int. Ed. 47, 3821 (2008).
    [Preprint (PDF), Angewandte online]

2007 and earlier

  1. Christian Carbogno, Axel Groß and Michael Rohlfing, Ab initio investigation of the laser induced desorption of iodine from KI(100) , Appl. Phys. A 88, 579 (2007).
    [Preprint (PS), Preprint (PDF), Springer online, PDF]
  2. C. Sendner and A. Groß, Kinetic Monte Carlo simulations of the interaction of oxygen with Pt(111), J. Chem. Phys. 127, 014704 (2007).
    [Preprint (PS), Preprint (PDF), JCP online]
  3. Yoshihiro Gohda and Axel Groß, Local reactivity of ultrathin platinum overlayers and surface alloys on a gold surface , Surf. Sci. 601, 3702-3706 (2007).
    [Preprint (PS), Preprint (PDF), Surface Science online]
  4. Axel Groß and Arezoo Dianat, Hydrogen dissociation dynamics on precovered Pd surfaces: Langmuir is still right, Phys. Rev. Lett. 98, 206107 (2007).
    [Preprint (PS), Preprint (PDF), PRL online, Article]
  5. Sung Sakong and Axel Groß, Total oxidation of methanol on Cu(110): a density functional theory study, J. Phys. Chem. A 111, 8814-8822 (2007)
    [ Preprint (PDF), JPC online ]
  6. A. Bergbreiter, H.E. Hoster, S. Sakong, A. Groß, R.J. Behm, Energetics driving the short-range order in CuxPd1-x/Ru(0001) monolayer surface alloys, Phys. Chem. Chem. Phys.9, 5127-5132 (2007).
    [Preprint (PDF), PCCP online ]
  7. Sung Sakong, Christian Mosch, and Axel Groß, CO adsorption on Cu-Pd alloy surfaces: ligand versus ensemble effects, Phys. Chem. Chem. Phys. 9, 2216-2225 (2007).
    [Preprint (PS), Preprint (PDF), PCCP online ]
  8. Yoshihiro Gohda and Axel Groß, Structure-reactivity relationship for bimetallic electrodes: Pt overlayers and PtAu surface alloys on Au(111), J. Electroanal. Chem. 607, 47 (2007).
    [Preprint (PS), Preprint (PDF), J. Electroanal. Chem. online]
  9. Axel Groß, Introduction to Theoretical Surface Science, Paper 3 of the RTO/VKI Lecture Series Notes Experiment, Modeling and Simulation of Gas-Surface Interactions for Reactive Flows in Hypersonic Flights, RTO/NATO, 2007.
    [Preprint (PS), Preprint (PDF), Paper (PDF)]
  10. Axel Groß, Simulation of Gas-Surface Dynamical Interactions, Paper 4 of the RTO/VKI Lecture Series Notes Experiment, Modeling and Simulation of Gas-Surface Interactions for Reactive Flows in Hypersonic Flights, RTO/NATO, 2007.
    [Preprint (PS), Preprint (PDF), Paper (PDF)]
  11. M. Lischka, C. Mosch and A. Groß, Tuning catalytic properties of bimetallic surfaces: Oxygen adsorption on pseudomorphic Pt/Ru overlayers, Electrochim. Acta 52, 2219-2228 (2007).
    [Preprint (PS), Preprint (PDF), Electrochimica Acta online ]
  12. A. Groß, Adsorption at nanostructured surfaces, Chapter 89 of Handbook of Theoretical and Computational Nanotechnology, eds. Michael Rieth and Wolfram Schommers, American Scientific Publishers, 2006.
    [Preprint (PS, 1.2 MB), Preprint (PDF, 18.4 MB), American Scientific Publishers]
  13. Sung Sakong, Christian Sendner, and Axel Groß, Partial oxidation of methanol on Cu(110): energetics and kinetics, J. Mol. Struct. (Theochem) 771, 117-122 (2006).
    [Preprint (PS), Preprint (PDF), J. Mol. Struct.(Theochem) online]
  14. Axel Groß, Reactivity of bimetallic systems studied from first principles, Topics Catal. 37, 29 (2006).
    [Preprint (PS), Preprint (PDF), Topics Catal. online]
  15. S. Lorenz, M. Scheffler and A. Groß, Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface , Phys. Rev. B 73, 115431 (2006).
    [Preprint (PS), Preprint (PDF), Article (PDF), PRB online ]
    Referenced in the [Virtual Journal of Nanoscale Science & Technology, Vol. 13, 2006 ].
  16. C. Sendner, S. Sakong, and A. Groß, Kinetic Monte Carlo simulations of the partial oxidation of methanol on oxygen-covered Cu(110), Surf. Sci. 600, 3258-3265 (2006).
    [Preprint (PS), Preprint (PDF), Surface Science online ]
  17. A. Groß, A. Eichler, J. Hafner, M.J. Mehl, and D.A. Papaconstantopoulos, Ab initio based tight-binding molecular dynamics simulation of the sticking and scattering of O2/Pt(111), J. Chem. Phys. 124, 174713 (2006) .
    [Preprint (PS), Preprint (PDF), JCP online]
  18. H.-G. Boyen, P. Ziemann, U. Wiedwald, V. Ivanova, D. M. Kolb, S. Sakong, A. Groß, A. Romanyuk, M. Büttner, P. Oelhafen, Local density of states effects at the metal-molecule interfaces in a molecular device, Nature Materials 5, 394 (2006) [ Article (PDF), Nature Materials online]
  19. A. Roudgar and A. Groß, Hydrogen adsorption energies on bimetallic overlayer systems at the solid-vacuum and the solid-liquid interface, Surf. Sci. 597, 42 (2005).
    [Preprint (PS), Preprint (PDF), Article]
  20. Arezoo Dianat, Sung Sakong and Axel Groß, Quantum dynamics of the dissociation of H2 on Rh(111), Eur. Phys. J. B 45, 425 (2005)
    [Preprint (PS), Preprint (PDF), EPJB online]
  21. A. Groß, Quantum theory of scattering and adsorption at surfaces, Handbook of Materials Modeling, Volume one, Fundamental Models and Methods, ed. Sid Yip, pp. 1713-1733, Springer, 2005.
    [Preprint (PDF), Springer ]
  22. C. Bach, C. Carbogno, and A. Groß, Mixed quantum-classical treatment of reactions at surfaces with electronic transitions , Israel J. Chem. 45, 46 (2005) .
    [Preprint (PS), Preprint (PDF)]
  23. Sung Sakong and Axel Groß, Density functional theory study of the partial oxidation of methanol on copper surfaces, J. Catal. 231, 420 (2005).
    [Preprint (PS), Preprint (PDF), JCAT online ]
  24. Ata Roudgar and Axel Groß, Water bilayer on the Pd/Au(111) overlayer system: coadsorption and electric field effects, Chem. Phys. Lett. 409, 157 (2005).
    [Preprint (PS), Preprint (PDF), CPL online ]
  25. A. Roudgar and A. Groß, Local reactivity of supported metal clusters: Pdn on Au(111), Surf. Sci. 559, L180-L186 (2004).
    [Preprint (PS), Preprint (PDF), Surface Science online]
  26. S. Lorenz, A. Groß and M. Scheffler, Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks , Chem. Phys. Lett. 395, 210-215 (2004).
    [Preprint (PS), Preprint (PDF), CPL Online]
  27. M. Lischka, C. Mosch, and A. Groß, CO and hydrogen adsorption on Pd(210), Surf. Sci. 570, 227-236 (2004).
    [Preprint (PS), Preprint (PDF) Surface Science online]
  28. A. Dianat and A. Groß, High-dimensional quantum dynamical study of the dissociation of H2 on Pd(110), J. Chem. Phys. 120, 5339-5346 (2004).
    [Preprint (PS), Preprint (PDF), JCP Online, Article]
  29. C. Bach, T. Klüner, and A. Groß, Multidimensional mixed quantum-classical description of the laser-induced desorption of molecules , Appl. Phys. A 78, 231 (2004).
    [Preprint (PS), Preprint (PDF), Article (PDF)]
  30. M. Lischka and A. Groß, Hydrogen on palladium: a model system for the interaction of atoms and molecules with metal surfaces, in Recent Developments in Vacuum Science and Technology, edited by J. Dabrowski, Research Signpost, Kerala (India), 2003, pp. 111-132.
    [Preprint (PS, 1.8 MB), Preprint (PDF), Research Signpost]
  31. A. Groß, Dynamics of molecule-surface interactions from first principles , in Vol. 11 of The Chemical Physics of Solid Surfaces, Ed. D.P. Woodruff, chapter 1, Elsevier, 2003.
    [Preprint (PS), Preprint (PDF), Elsevier]
  32. A. Groß, Molecular trapping of oxygen at metal surfaces, in NIC Symposium 2004, Proceedings, ed. by D. Wolf, G. Münster, M. Kremer, John von Neumann Institute for Computing, Jülich, NIC Series 20, pp. 51-60, 2003.
    [Preprint (PDF), Reprint (PDF)]
  33. A. Groß, A. Eichler, J. Hafner, M.J. Mehl, and D.A. Papaconstantopoulos, Unified picture of the molecular adsorption process: O2/Pt(111), Surf. Sci. 539, L542-L548 (2003).
    [Preprint (PS), Preprint (PDF)]
  34. C. Bach, T. Klüner, and A. Groß, Simulation of laser induced desorption of NO from NiO(100) , Chem. Phys. Lett. 376, 424-431 (2003).
    [Preprint (PS), Preprint (PDF)]
  35. A. Schlapka, M. Lischka, A. Groß, U. Käsberger, and P. Jakob, Surface Strain versus Substrate Interaction in Heteroepitaxial Metal Layers: Pt on Ru(0001), Phys. Rev. Lett. 91, 016101 (2003).
    [Preprint (PS), Preprint (PDF), PRL Online, Article (PDF)]
  36. A. Roudgar and A. Groß, Local reactivity of thin Pd overlayers on Au single crystals, J. Electroanal. Chem. 548, 121 (2003).
    [Preprint (PS), Preprint (PDF), J. Electroanal. Chem. online, Article (PDF)]
  37. A. Groß, Interaction of molecules with surfaces from first principles , Gas-Surface News No. 36, March 2003.
    [Preprint (PS), Preprint (PDF), Gas-Surface News No. 36 (PDF)]
  38. A. Roudgar and A. Groß, Local reactivity of metal overlayers: Density functional theory calculations of Pd on Au, Phys. Rev. B 67, 033409 (2003).
    [Preprint (PS), Preprint (PDF), PRB Online, Article (PDF)]
  39. S. Sakong and A. Groß, Dissociative adsorption of hydrogen on strained Cu surfaces, Surf. Sci. 525, 107-118 (2003).
    [Preprint (PS), Preprint (PDF), Surf. Sci. Online, Article (PDF)]
  40. A. Groß, Theoretical Surface Science - A microscopic perspective, Springer, Berlin, 2002. X, 273 pp. 105 figs., 11 tabs., hardcover.
  41. A. Dianat and A. Groß, Rotational quantum dynamics in a non-activated adsorption system, Phys. Chem. Chem. Phys. 4, 4126 - 4132 (2002).
    [Preprint (PS), Preprint (PDF), Article (PDF)]
  42. M. Rutkowski, D. Wetzig, H. Zacharias, and A. Groß, Rotational and vibrational population of D2 desorbing from sulfur covered Pd(100), Phys. Rev. B 66, 115405 (2002).
    [Preprint (PS), Preprint (PDF), PRB Online, Article (PDF)]
  43. A. Groß, Trendbericht 2001 "Theorie heterogener Reaktionen", Nachrichten aus der Chemie 50, 342-345 (2002) (in German).
    [Preprint (PS), Preprint (PDF)]
  44. M. Lischka and A. Groß, Hydrogen adsorption on an open metal surface: H2/Pd(210), Phys. Rev. B 65, 075420 (2002).
    [Preprint (PS), Preprint (PDF), PRB Online, Article (PDF)]
  45. G.-J. Kroes, A. Groß, E.-J. Baerends, M. Scheffler, and D.A. McCormack, Quantum theory of dissociative chemisorption on metal surfaces, Acc. Chem. Res. 35, 193-200 (2002).
    [Preprint (PS), Preprint (PDF), Article (PDF)]
  46. A. Groß, The virtual chemistry lab for reactions at surfaces: Is it possible? Will it be useful?, Surf. Sci. 500, 347 (2002).
    [Preprint, ScienceDirect, Article (PDF)]
  47. Pia K. Schmidt, K. Christmann, G. Kresse, J. Hafner, M. Lischka, A. Groß, Coexistence of atomic and molecular chemisorption states: H2/Pd(210), Phys. Rev. Lett. 87, 096103 (2001).
    [Preprint (PS), Preprint (PDF), PRL Online, Article (PDF)]
  48. D. Wetzig, M. Rutkowski, H. Zacharias, and A. Groß, Vibrational and rotational population of D2 associatively desorbing from Pd(100), Phys. Rev. B 63, 205412 (2001).
    [Preprint, PRB Online, Article (PDF)]
  49. C. Bach and A. Groß, Semiclassical treatment of charge transfer in molecule-surface scattering, J. Chem. Phys. 114, 6396-6403 (2001).
    [Preprint, JCP Online, Article (PDF)]
  50. C. Bach and A. Groß, Semiclassical treatment of reactions at surfaces with electronic transitions, Faraday Diss. 117, 99 (2000).
    [Preprint, RSC Online, Article (PDF)]
  51. A. Groß and M. Scheffler, Dynamics of hydrogen dissociation at the sulfur-covered Pd(100) surface, Phys. Rev. B 61, 8425-8432 (2000).
    [Preprint, PRB Online, Article (PDF)]
  52. A. Groß, Ab initio molecular dynamics simulations of reactions at surfaces, phys. stat. sol. (b) 217, 389 (2000).
    [Preprint, Article (PDF)]
  53. A. Eichler, J. Hafner, A. Groß, and M. Scheffler, Rotational effects in the dissociation of H2 on metal surfaces studied by ab initio quantum dynamics calculations, Chem. Phys. Lett. 311, 1 (1999).
    [Preprint, CPL Online, Article (PDF)]
  54. A. Groß, Quantum effects in the dissociative adsorption of hydrogen, J. Chem. Phys. 110, 8696 (1999).
    [Preprint, JCP Online , Article (PDF)]
  55. A. Eichler, J. Hafner, A. Groß, and M. Scheffler, Trends in the chemical reactivity of surfaces studied by ab initio quantum dynamics calculations, Phys. Rev. B 59, 13297 (1999).
    [Preprint, PRB Online, Article (PDF)]
  56. A. Groß, M. Scheffler, M.J. Mehl, and D.A. Papaconstantopoulos, Ab initio based tight-binding Hamiltonian for the dissociation of molecules at surfaces, Phys. Rev. Lett. 82, 1209-1212 (1999).
    [Preprint, PRL Online, Article (PDF)]
  57. A. Groß, Reactions at surfaces studied by ab initio dynamics calculations, Surf. Sci. Rep. 32, 291-340 (1998).
    [Preprint]
  58. A. Groß, Hydrogen dissociation on metal surfaces - a model system for reactions on surfaces, Appl. Phys. A 67, 627-635 (1998).
    [Preprint, Springer Online]
  59. A. Groß, C. M. Wei, and M. Scheffler, Poisoning of Hydrogen Dissociation at Pd (100) by Adsorbed Sulfur Studied by ab initio Quantum Dynamics and ab initio Molecular Dynamics, Surf. Sci. 416, L1095-L1100 (1998).
    [Preprint, Science Direct]
  60. C. M. Wei, A. Groß, and M. Scheffler, Ab initio calculation of the potential energy surface for the dissociation of H2 on the sulfur covered Pd(100) surface, Phys. Rev. B 57, 15572-15584 (1998).
    [PRB Online, Article (PDF)]
  61. A. Gross and M. Scheffler, Ab initio quantum and molecular dynamics of the dissociative adsorption of hydrogen on Pd(100), Phys. Rev. B 57, 2493-2506 (1998).
    [Preprint, PRB Online, Article (PDF)]
  62. A. Gross and M. Scheffler, Role of zero-point effects in catalytic reactions involving hydrogen. J. Vac. Sci. Technol. A 15, 1624-1629 (1997).
    [Preprint  JVST Online ]
  63. A. Gross, M. Bockstedte, and M. Scheffler, Ab initio Molecular Dynamics Study of the Desorption of D2 from Si(100), Phys. Rev. Lett. 79, 701-704 (1997).
    [PRL Online, Article (PDF)]
  64. W. Brenig, A. Groß, U. Höfer, and R. Russ, Adsorption/Desorption of H2/Si: A 5-D dynamical model, phys. stat. sol. (a) 159, 75-90 (1997).
  65. A. Gross and M. Scheffler, Scattering of hydrogen molecules from a reactive surface: strong off-specular and rotationally inelastic diffraction, Chem. Phys. Lett. 263, 567-573 (1996).
    [PreprintCPL Online]
  66. A. Gross and M. Scheffler, Steering and ro-vibrational effects in the dissociative adsorption and associative desorption of H2/Pd(100), Prog. Surf. Sci. 53, 187-196 (1996).
    [Preprint]
  67. A. Gross and M. Scheffler, Gross and Scheffler Reply, Reply to a Comment by C. T. Rettner and D. A. Auerbach, Phys. Rev. Lett. 77, 405 (1996).
    [PRL Online]
  68. A. Gross and M. Scheffler, Influence of molecular vibrations on dissociative adsorption, Chem. Phys. Lett. 256, 417-423 (1996).
  69. P. Bratu, W. Brenig, A. Groß, M. Hartmann, U. Höfer, P. Kratzer, and R. Russ, Reaction dynamics of molecular hydrogen on silicon surfaces, Phys. Rev. B 54, 5978-5991 (1996).
  70. A. Gross, Dynamical Quantum Processes of Molecular Beams at Surfaces: Dissociative Adsorption of Hydrogen on Metal Surfaces, Surf. Sci. 363, 1-10 (1996).
  71. A. Gross, S. Wilke, and M. Scheffler, Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): No need for a molecular precursor adsorption state, Surf. Sci. 357/358, 614-618 (1996).
  72. A. Gross, S. Wilke, and M. Scheffler, Six-dimensional quantum dynamics of adsorption and desorption of H2 at Pd(100): Steering and steric effects, Phys. Rev. Lett. 75, 2718-2721 (1995).
    [PRL Online, Article (PDF)]
  73. W. Brenig, A. Gross, and R. Russ, Numerically stable solution of coupled channel equations: The wave function, Z. Phys. B 97, 311-317 (1995).
  74. A. Gross, The role of lateral surface corrugation for the quantum dynamics of dissociative adsorption and associative desorption J. Chem. Phys. 102, 5045-5058 (1995).
    [Preprint (1.5 MB), JCP Online]
  75. A. Gross, B. Hammer, M. Scheffler, and W. Brenig, High-dimensional quantum dynamics of adsorption and desorption of H2 at Cu(111), Phys. Rev. Lett. 73, 3121-3124 (1994).
    [PRL Online, Preprint]
  76. W. Brenig, A. Gross and R. Russ, Detailed balance and phonon assisted sticking in adsorption and desorption of H2/Si, Z. Phys. B 96, 231-234 (1994).
  77. Axel Gross, Surface temperature effects in dissociative adsorption: D2/Cu(111), Surf. Sci. 314, L843-L847 (1994), Erratum Surf. Sci. 320, L68 (1994).
  78. A. Gross and W. Brenig, Vibrational excitation in the scattering from an almost rigid surface: NO/diamond(110), Surf. Sci. 302, 403-409 (1994).
  79. W. Brenig, T. Brunner, A. Gross, R. Russ, Numerically stable solution of coupled channel equations: The local reflection matrix, Z. Phys. B 93, 91-101 (1993).
    [Z. Phys. B Online]
  80. A. Gross and W. Brenig, Adiabatic versus non-adiabatic effects in the vibrational excitation in NO/Ag scattering, Chem. Phys. 177, 497-508 (1993).
    [Chem. Phy. Online]
  81. A. Gross and W. Brenig, Vibrational excitation of NO in NO/Ag scattering revisited, Surf. Sci. 289, 335-339 (1993).
    [Surf. Sci. Online]
  82. A. Gross and H. Teichler, Real-space method for total-energy calculations in semiconductors: estimation of stacking fault energies, Phil. Mag. B 46, 413-424 (1991).
    [Phil.Mag.B Online]

Press Releases

  1. CELEST Image Video, Center for Electrochemical Energy Storage | Ulm & Karlsruhe,  18.11.2020
    [ Image Video, CELEST Homepage  ]
  2. Spatenstich am Oberberghof - Büro- und Seminargebäude der Dr. Barbara Mez-Starck-Stiftung entsteht, Daniela Stang, Uni Ulm, 11.11.2020
    [ Uni Ulm ]
  3. Eröffnung CELEST, 26.03.2019, Tagesschau
    [  Tagesschau ]
  4. Dies Academicus 2019, Uni Ulm, 08.02.2019
    [  Uni Ulm ]
  5. Designprinzipien: So lässt sich die Brandgefahr bei Akkus verringern, Annika Bingmann, Laborpraxis, 10.01.2019
    [  Laborpraxis ]
  6. Designprinzipien sollen Smartphone-Akkus sicherer machen, Almut Otto, Innovations Origins, 27.12.2018
    [  Innovations Origins
  7. Nie mehr brennende Smartphone-Akkus? Designprinzipien für sichere Batterien der Zukunft identifiziert, Annika Bingmann, Uni Ulm, 19.12.2018
    [  Uni Ulm ]
  8. Wir sind exzellent in der Batterieforschung, Interview mit Axel Groß und Maximilian Fichtner, Annika Bingmann, Uni Ulm, 28.11.2018
    [  Uni Ulm ]
  9. Erfolg bei der Exzellenzstrategie - Uni Ulm erhält Cluster im Bereich Batterieforschung, Annika Bingmann, Uni Ulm, 27.09.2018
    [  Uni Ulm ]
  10. Diffusion barrier data to help batteries ditch the dendrites, Alexandra Heaffey, Chemistry World, 14.09.2018
    [  Chemistry World online ]
  11. Auf der Suche nach den Speichermaterialien der Zukunft - Batterieforscher Prof. Axel Groß zu Gast bei der UUG, Diffusion barrier data to help batteries ditch the dendrites, Universität Ulm, 06.02.2017
    [  Uni Ulm ]
  12. Neuer Hochleistungsrechner für die Theoretische Chemie, Uni Ulm, 08.12.2014
    [  Uni Ulm ]
  13. Theorie trifft auch in Zukunft Experiment: DFG-Forschergruppe zur Elektrokatalyse an der Universität Ulm weiterbewilligt, Uni Ulm, 23.08.2013
    [  Uni Ulm ]
  14. Axel Groß neuer Vizepräsident der Universität, Südwestpresse, 26.07.2012
    [  Südwestpresse ]
  15. Daniela Künzel, Zwischen Wickeltisch, Theorie und Experiment: Stipendium der Nüsslein-Volhard-Stiftung für Ulmer Chemikerin, Pressemitteilung Uni Ulm 11.07.2012.
    [ Pressemitteilung ]
  16. Axel Groß und Jürgen Behm, DFG Forschergruppe "Elementary Steps in Electrocatalysis: Theory meets experiment", Aktuelle Wochenschau der GDCh , 20.12.2010.
    [ Aktuelle Wochenschau der GDCh ]
  17. Theorie trifft Experiment: Neue DFG Forschergruppe an der Uni Ulm, Willi Baur, Uni Ulm, 23.07.2010
    [  Uni Ulm ]
  18. Wandler zwischen den Welten, Axel Groß, uni ulm intern 302 , Februar 2010.
    [Article (PDF)]
  19. Virtuelles Chemielabor ermöglicht wichtige mikroskopische Einblicke, Axel Groß, uni ulm intern 279 , März 2006.
    [Article (PS), Article (PDF)]
  20. Das virtuelle Chemielabor an Oberflächen, Axel Groß, uni ulm intern 274 , Juli 2005.
    [Article (PS), Article (PDF)]