1. 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 ]
2. A. Abdelrahman, J.M. Hermann, L.A. Kibler,  Electrocatalytic Oxidation of Formate and Formic Acid on Platinum and Gold: Study of pH Dependence with Phosphate Buffers, Electrocatal. 8, 509–517 (2017).
   [Electrocatalysis online ]
3. A. Ignaczak, R. Nazmutdinov, A. Goduljan, L.M. de Campos Pinto, F. Juarez, P. Quaino, G. Belleti, E. Santos, W. Schmickler, Oxygen Reduction in Alkaline Media—a Discussion, Electrocatal. 8, 554–564 (2017). (2017).
   [  Electrocatalysis online ]
4. 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 ]
5. 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 ]
6. 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 ]
7. 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 ]
8. 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 ]
9. 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 ]
10. 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 ]
11. 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 ]
12. 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]
13. Florian Gossenberger, Tanglaw Roman, and  Axel Groß, Equilibrium coverage of halides on metal electrodes, Surf. Sci. 631, 17-22 (2015).
    [Preprint, Surf. Sci. online]
14. 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]
15. 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 ]
16. 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 ]
17. 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]
18. 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]
19. M.D. Arce, P. Quaino, and E. Santos, Electronic changes at the Pt(111) interface induced by the adsorption of OH species, Catal. Today.  202, 120–127 (2013).
    [Catalysis Today online  ]
20. 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]
21. Tanglaw Roman and A. Groß, Structure of water layers on hydrogen-covered Pt electrodes, Catal. Today.  202, 183–190 (2013).
    [Preprint, Catalysis Today online  ]
22. E. Santos, L.M.C. Pinto, G. Soldano, A.F. Innocente, A.C.D. Ângelo, W. Schmickler, Hydrogen oxidation on ordered intermetallic phases of platinum and tin - a combined experimental and theoretical study, Catal. Today.  202, 191–196 (2013).
    [Catalysis Today online  ]
23. A.K. Engstfeld, S. Beckord, C.U. Lorenz, and R.J. Behm, Growth of bimetallic PtRu clusters on Ru(0001) supported monolayer graphene films, Chem. Phys. Chem., 13, 3313-3319 (2012)
    [ ChemPhysChem online]
24. 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]
25. 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  ]
26. P. Quaino, N. B. Luque, R. Nazmutdinov, E. Santos, and W. Schmickler, Why is gold such a good catalyst for oxygen reduction in alkaline media?, Angew. Chem. Int. Ed.  51, 12997–13000 (2012). VIP Paper
    [Angewandte online  ]
27. 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  ]
28. A.P. Farkas, T. Diemant, J. Bansmann, and R.J. Behm, The adsorption of oxygen and coadsorption of CO and oxygen on structurally well defined PdAg/Pd(111) surface alloys, Chem. Phys. Chem. 13, 3516-3525 (2012)
    [ ChemPhysChem online ]
29. A.K. Engstfeld, S. Beckord, C.U. Lorenz, and R.J. Behm, Growth of bimetallic PtRu clusters on Ru(0001) supported monolayer graphene films,Chem. Phys. Chem.  13, 3313-3319 (2012).
    [ ChemPhysChem online ]
30. Wei Zhao, Z. Jusys, and R.J Behm, Complete Quantitative online Analysis of Methanol Electrooxidation Products via Electron Impact and Electrospray Ionization Mass Spectrometry, Anal. Chem. 84, 5479–5483 (2012)
    [ Anal. Chem. online ]
31. H. Hartmann, T. Diemant, J. Bansmann, and R.J. Behm, Interaction of CO and deuterium with bimetallic, monolayer Pt island / film covered Ru(0001) surfaces,Phys. Chem. Chem. Phys. 14, 10919-10934 (2012)
    [ PCCP online ]
32. M. Eyrich, T. Diemant, H. Hartmann, J. Bansmann, and R.J. Behm, Interaction of CO with structurally well defined monolayer PtAu/Pt(111),  J. Phys. Chem. C 116, 11154-11165 (2012)
    [ JPCC online]
33. E. Santos, P. Quaino, and W. Schmickler, Theory of Electrocatalysis: Hydrogen Evolution and more, PhysChemChemPhys 14, 11224 (2012).
34. P. Quaino, M.D. Arce, E. Santos, W. Schmickler, A first principles study of the hydrogen reaction in alkaline media: OH effect, Int. J. Hydrogen Energy 37, 14796 (2012).
35. P. Quaino, E. Santos, H. Wolfschmidt, M.A. Montero, U. Stimming, Theory meets experiment: Electrocatalysis of hydrogen oxidation/evolution at Pd–Au nanostructures , Catal. Today 177, 55-63 (2011).
    [Preprint , Catalysis Today online  ]
36. E. Santos, P. Hindelang, P. Quaino, and W. Schmickler, A model for the Heyrovsky reaction as the second step in hydrogen evolution, PhysChemChemPhys  13, 6992 (2011).
    [ PCCP online]
37. G. Soldano, E. Santos and W. Schmickler, Intrinsic stability and hydrogen affinity of pure and bimetallic nanowires,  J. Chem. Phys. 143 (2011) 174106.
38. W. Schmickler, E.  Santos, P. Quaino, G. Soldano, P.Hindelang, E. Schulz, Hydrogen electrocatalysis on single crystals and on nanostructured electrodes, ChemPhysChem 12, 2274 (2011).
39. W. Zhao, Z. Jusys, and R.J. Behm, Quantitative on-line Detection of Volatile and Non-volatile Methanol Electrooxidation Products by Combined Electron Impact Mass Spectrometry and Electrospray Ionization Mass Spectrometry, ECS Transaction 35, 9-19 (2011).
    [ ECS Transactions online]