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Bühler, J., Muntwyler, A., Roithmeyer, H., Adams, P., Besmer, M. L., Blacque, O. and Tilley, S. D. (2024). Immobilised Ruthenium Complexes for the Electrooxidation of 5-Hydroxymethylfurfural, Chemistry – A European Journal, 30: e202304181.

Roithmeyer, H., Sévery, L., Moehl, T., Spingler, B., Blacque, O., Fox, T., Iannuzzi, M. and Tilley, S. D. (2024). Electrocatalytic Ammonia Oxidation with a Tailored Molecular Catalyst Heterogenized via Surface Host–Guest Complexation, Journal of the American Chemical Society, 146(1): 430–436.

Vandaele, E., Mališ, M. and Luber, S. (2024). A Local Diabatisation Method for Two-State Adiabatic Conical Intersections, Journal of Chemical Theory and Computation, 20(2): 856–872.

Zhao, Y., Wan, W., Erni, R., Pan, L. and Patzke, G. R. (2024). Operando Spectroscopic Monitoring of Metal Chalcogenides for Overall Water Splitting: New Views of Active Species and Sites, Angewandte Chemie International Edition, 136: e202400048.


Adams, P., Creazzo, F., Moehl, T., Crockett, R., Zeng, P., Novotny, Z., Luber, S., Yang, W. and Tilley, S. D. (2023). Solution phase treatments of Sb2Se3 heterojunction photocathodes for improved water splitting performance, Journal of Materials Chemistry A, 11(15): 8277–8284.

Adams, P., Schnyder, R., Moehl, T., Bühler, J., Alvarez, A. L., Dimitrievska, M., McKenna, K., Yang, W. and Tilley, S. D. (2023). Post-Synthetic Silver Ion and Sulfurization Treatment for Enhanced Performance in Sb2Se3 Water Splitting Photocathodes, Advanced Functional Materials, 2310596.

Brandalise Nunes, F., Comini, N., Diulus, J. T., Huthwelker, T., Iannuzzi, M., Osterwalder, J. and Novotny, Z. (2023). Dynamic Equilibrium at the HCOOH-Saturated TiO2(110)–Water Interface, The Journal of Physical Chemistry Letters, 14(13): 3132–3138.

Chen, H., Li, J., Meng, L., Bae, S., Erni, R., Abbott, D. F., Li, S., Triana, C. A., Mougel, V. and Patzke, G. R. (2023). Modulating Carrier Kinetics in BiVO4 Photoanodes through Molecular Co4O4 Cubane Layers, Advanced Functional Materials, 33(48): 2307862.

Ertl, M., Monkowius, U. and Oppelt, K. T. (2023). Unexpected Redox Chemistry of P∩N- and As∩N-Rhenium(I) Tricarbonyl Complexes in the Presence of CO2 Acting as an Acid, Inorganic Chemistry, 62(42): 17510–17521.

Kazaz, S., Billeter, E., Longo, F., Borgschulte, A. and Łodziana, Z. (2023). Why Hydrogen Dissociation Catalysts do not Work for Hydrogenation of Magnesium, Advanced Science, 2304603.

Longo, F., Billeter, E., Kazaz, S., Cesarini, A., Nikolic, M., Chacko, A., Schmutz, P., Novotny, Z. and Borgschulte, A. (2023). Hard X-ray photoelectron spectroscopy reveals self-organized structures of electrocatalytic nickel oxy-hydroxides, Surface Science, 739: 122397.

Nikolic, M., Cesarini, A., Billeter, E., Weyand, F., Trtik, P., Strobl, M. and Borgschulte, A. (2023). Hydrogen Transport and Evolution in Ni-MH Batteries by Neutron Imaging, Angewandte Chemie International Edition, 62(45): e202307367.

Saseendran, D. P. A., Fischer, J. W. A., Müller, L., Abbott, D. F., Mougel, V., Jeschke, G., Triana, C. A. and Patzke, G. R. (2023). Copper(II) defect-cubane water oxidation electrocatalysts: from molecular tetramers to oxidic nanostructures, Chemical Communications, 59(39): 5866–5869.

Taskin, M., Novotny, Z., Hengsberger, M. and Osterwalder, J. (2023). Formation of NixFe3−xO4 on Fe3O4(001), Physical Review Materials, 7(5): 055801.

Taskin, M., Novotny, Z., Comini, N., Diulus, J. T., Hengsberger, M., Krüger, P. and Osterwalder, J. (2023). Surface electronic structure of Ni-doped Fe3O4(001), Physical Review B, 108(15): 155403.

Tilley, S. D. (2023). Will Cuprous Oxide Really Make It in Water-Splitting Applications?, ACS Energy Letters, 8(5): 2338–2344.

Wan, W., Zhao, Y., Meng, J., Allen, C. S., Zhou, Y. and Patzke, G. R. (2023). Tailoring C─N Containing Compounds into Carbon Nanomaterials with Tunable Morphologies for Electrocatalytic Applications, Small.

Zhang, X.; Pollitt, S.; Jung, G.; Niu, W.; Adams, P.; Bühler, J.; Grundmann, N. S.; Erni, R.; Nachtegaal, M.; Ha, N.; Jung, J.; Shin, B.; Yang, W.; Tilley, S. D. (2023). Solution-Processed Cu2S Nanostructures for Solar Hydrogen Production. Chem. Mater, 35(6): 2371–2380.

Zhao, Y., Adiyeri Saseendran, D. P., Huang, C., Triana, C. A., Marks, W. R., Chen, H., Zhao, H. and Patzke, G. R. (2023). Oxygen Evolution/Reduction Reaction Catalysts: From In Situ Monitoring and Reaction Mechanisms to Rational Design, Chemical Reviews, 123(9): 6257–6358.


Billeter, E., Kazaz, S. and Borgschulte, A. (2022). Bulk Thermodynamics Determines Surface Hydrogen Concentration in Membranes, Advanced Materials Interfaces, 9(23): 2200767.

Borgschulte, A., Terreni, J., Fumey, B., Sambalova, O. and Billeter, E. (2022). Short-Lived Interfaces in Energy Materials, Frontiers in Energy Research, 9: 830.

Bühler, J., Zurflüh, J., Siol, S., Blacque, O., Sévery, L. and Tilley, S. D. (2022). Electrochemical ruthenium-catalysed C–H activation in water through heterogenization of a molecular catalyst, Catalysis Science & Technology, 12(5): 1512–1519.

Kazaz, S.; Billeter, E.; Borgschulte, A. (2022).Sorption Kinetics in Metal Hydrides by Leaky Coating. International Journal of Hydrogen Energy, 47(78): 33403–33409.

Lan, J., Yamamoto, Y., Suzuki, T. and Rybkin, V. V. (2022). Shallow and deep trap states of solvated electrons in methanol and their formation, electronic excitation, and relaxation dynamics, Chemical Science, 13: 3837–3844.

Mattiat, J. and Luber, S. (2022). Comparison of Length, Velocity, and Symmetric Gauges for the Calculation of Absorption and Electric Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory, Journal of Chemical Theory and Computation, 18(9): 5513–5526.

Müller, P., Probst, B., Spingler, B., Blacque, O. and Alberto, R. (2022). Polar Substituents Enable Efficient Catalysis for a Class of Cobalt Polypyridyl Hydrogen Evolving Catalysts, Helvetica Chimica Acta, 105(3): e202100237.

Naik, J. M.; Bulfin, B.; Triana, C. A.; Stoian, D. C.; Patzke, G. R. (2022).Cation-Deficient Ce-Substituted Perovskite Oxides with Dual-Redox Active Sites for Thermochemical Applications. ACS Applied Materials & Interfaces, 15(1): 806–817.

Nikolic, M.; Longo, F.; Billeter, E.; Cesarini, A.; Trtik, P.; Borgschulte, A. (2022). Combinatorial Neutron Imaging Methods for Hydrogenation Catalysts. Physical Chemistry Chemical Physics, 24(44): 27394–27405.

Niu, W., Moehl, T., Adams, P., Zhang, X., Lefèvre, R., Cruz, A. M., Zeng, P., Kunze, K., Yang, W. and Tilley, S. D. (2022). Crystal orientation-dependent etching and trapping in thermally-oxidised Cu2O photocathodes for water splitting, Energy & Environmental Science, 15(5): 2002–2010.

Prabhakar, R. R., Moehl, T., Friedrich, D., Kunst, M., Shukla, S., Adeleye, D., Damle, V. H., Siol, S., Cui, W., Gouda, L., Suh, J., Tischler, Y. R., van de Krol, R. and Tilley, S. D. (2022). Sulfur-Treatment Passivates Bulk Defects in Sb2Se3 Photocathodes for Water Splitting, Advanced Functional Materials, 32(25): 2112184.

Scheffe, J. R.; Haussener, S.; Patzke, G. R. (2022).Solar Hydrogen Production. Energy Technology 2022, 10(1): 2101021.

Shao, F., Wong, J. K., Low, Q. H., Iannuzzi, M., Li, J. and Lan, J. (2022). In situ spectroelectrochemical probing of CO redox landscape on copper single-crystal surfaces, Proceedings of the National Academy of Sciences, 119(29): e2118166119.

Wäckerlin, C.; Cahlík, A.; Goikoetxea, J.; Stetsovych, O.; Medvedeva, D.; Redondo, J.; Švec, M.; Delley, B.; Ondráček, M.; Pinar, A.; Blanco-Rey, M.; Kolorenč, J.; Arnau, A.; Jelínek, P. (2022).Role of the Magnetic Anisotropy in Atomic-Spin Sensing of 1D Molecular Chains. ACS Nano 2022, 16(10): 16402–16413.

Weder, N., Grundmann, N. S., Probst, B., Blacque, O., Ketkaew, R., Creazzo, F., Luber, S. and Alberto, R. (2022). Two Novel Dinuclear Cobalt Polypyridyl Complexes in Electro- and Photocatalysis for Hydrogen Production: Cooperativity Increases Performance, ChemSusChem, 15(17): e202201049.

Zhao, Y., Wan, W., Dongfang, N., Triana, C. A., Douls, L., Huang, C., Erni, R., Iannuzzi, M. and Patzke, G. R. (2022). Optimized NiFe-Based Coordination Polymer Catalysts: Sulfur-Tuning and Operando Monitoring of Water Oxidation, ACS Nano, 16(9): 15318–15327.

Zhao, Y., Dongfang, N., Triana, C. A., Huang, C., Erni, R., Wan, W., Li, J., Stoian, D., Pan, L., Zhang, P., Lan, J., Iannuzzi, M. and Patzke, G. R. (2022). Dynamics and control of active sites in hierarchically nanostructured cobalt phosphide/chalcogenide-based electrocatalysts for water splitting, Energy & Environmental Science, 15(2): 727–739.


Abdi, Z., Balaghi, S. E., Sologubenko, A. S., Willinger, M.-G., Vandichel, M., Shen, J.-R., Allakhverdiev, S. I., Patzke, G. R. and Najafpour, M. M. (2021). Understanding the Dynamics of Molecular Water Oxidation Catalysts with Liquid-Phase Transmission Electron Microscopy: The Case of Vitamin B12, ACS Sustainable Chemistry & Engineering, 9(28): 9494–9505.

Balaghi, S. E., Mehrabani, S., Mousazade, Y., Bagheri, R., Sologubenko, A. S., Song, Z., Patzke, G. R. and Najafpour, M. M. (2021). Mechanistic Understanding of Water Oxidation in the Presence of a Copper Complex by In Situ Electrochemical Liquid Transmission Electron Microscopy, ACS Applied Materials & Interfaces, 13(17): 19927–19937.Billeter, E., Łodziana, Z. and Borgschulte, A. (2021). Surface Properties of the Hydrogen–Titanium System, The Journal of Physical Chemistry C.

Billeter, E., Sterzi, A., Aribia, A., Graziolie, C., Coreno, M., Bleiner, D. and Borgschulte, A. (2021). Hydrogen induced trap states in TiO2 probed by resonant X-ray photoemission, in International Conference on X-Ray Lasers 2020. International Conference on X-Ray Lasers 2020, SPIE, : 236–244.

Billeter, E., Sterzi, A., Sambalova, O., Wick-Joliat, R., Grazioli, C., Coreno, M., Cheng, Y., Ramirez-Cuesta, A. J. and Borgschulte, A. (2021). Hydrogen in tungsten trioxide by membrane photoemission and density functional theory modeling, Physical Review B, 103(20): 205304.

Borgschulte, A., Sambalova, O., Billeter, E., Sterzi, A., Niggli, J., Welte, B., Heel, A. and Holzner, R. (2021). Cataluminescence in Er-Substituted Perovskites, Advanced Science, n/a(n/a): 2101764.

Chen, H., Li, J., Yang, W., Balaghi, S. E., Triana, C. A., Mavrokefalos, C. K. and Patzke, G. R. (2021). The Role of Surface States on Reduced TiO2@BiVO4 Photoanodes: Enhanced Water Oxidation Performance through Improved Charge Transfer, ACS Catalysis, : 7637–7646.

Creazzo, F. and Luber, S. (2021). Explicit solvent effects on (110) ruthenium oxide surface wettability: Structural, electronic and mechanical properties of rutile RuO2 by means of spin-polarized DFT-MD, Applied Surface Science, 570: 150993.

Creazzo, F. and Luber, S. (2021). Water-Assisted Chemical Route Towards the Oxygen Evolution Reaction at the Hydrated (110) Ruthenium Oxide Surface: heterogeneous catalysis via DFT-MD & metadynamics simulations, Chemistry – A European Journal, n/a(n/a).

Fernández-Terán, R. J. and Sévery, L. (2021). Coordination Environment Prevents Access to Intraligand Charge-Transfer States through Remote Substitution in Rhenium(I) Terpyridinedicarbonyl Complexes, Inorganic Chemistry, 60(3): 1325–1333.

Gouda, L., Sévery, L., Moehl, T., Mas-Marzá, E., Adams, P., Fabregat-Santiago, F. and David Tilley, S. (2021). Tuning the selectivity of biomass oxidation over oxygen evolution on NiO–OH electrodes, Green Chemistry, 23(20): 8061–8068.

Grad, L., von Rohr, F. O., Hengsberger, M. and Osterwalder, J. (2021). Charge carrier dynamics and self-trapping on Sb2S3(100), Physical Review Materials, 5(7): 075401.Güttinger, R., Wiprächtiger, G., Blacque, O. and Patzke, G. R. (2021). Co/Ni-polyoxotungstate photocatalysts as precursor materials for electrocatalytic water oxidation, RSC Advances, 11(19): 11425–11436.

Heidari, S., Balaghi, S. E., Sologubenko, A. S. and Patzke, G. R. (2021). Economic Manganese-Oxide-Based Anodes for Efficient Water Oxidation: Rapid Synthesis and In Situ Transmission Electron Microscopy Monitoring, ACS Catalysis, : 2511–2523.

Joliat-Wick, E., Mosberger, M., Weder, N., Spingler, B., Probst, B. and Alberto, R. (2021). Cobalt Complexes of Polypyridyl Ligands for the Photocatalytic Hydrogen Evolution Reaction, CHIMIA, 75(3): 180–187.

Lan, J., Kapil, V., Gasparotto, P., Ceriotti, M., Iannuzzi, M. and Rybkin, V. V. (2021). Simulating the ghost: quantum dynamics of the solvated electron, Nature Communications, 12(1): 766.

Li, J., Chen, H., Triana, C. A. and Patzke, G. R. (2021). Hematite Photoanodes for Water Oxidation: Electronic Transitions, Carrier Dynamics, and Surface Energetics, Angewandte Chemie International Edition.

Li, J., Triana, C. A., Wan, W., Saseendran, D. P. A., Zhao, Y., Balaghi, S. E., Heidari, S. and Patzke, G. R. (2021). Molecular and heterogeneous water oxidation catalysts: recent progress and joint perspectives, Chemical Society Reviews.

Li, J., Wan, W., Triana, C. A., Chen, H., Zhao, Y., Mavrokefalos, C. K. and Patzke, G. R. (2021). Reaction kinetics and interplay of two different surface states on hematite photoanodes for water oxidation, Nature Communications, 12(1): 255.

Mattiat, J. and Luber, S. (2021). Recent Progress in the Simulation of Chiral Systems with Real Time Propagation Methods, Helvetica Chimica Acta, 104(12): e2100154.

Naik, J. M., Ritter, C., Bulfin, B., Steinfeld, A., Erni, R. and Patzke, G. R. (2021). Reversible Phase Transformations in Novel Ce-Substituted Perovskite Oxide Composites for Solar Thermochemical Redox Splitting of CO2, Advanced Energy Materials, 11(16): 2003532.

Nandy, S., Wu, Q., Tilley, S. D. and Cui, C. (2021). Improved water oxidation with metal oxide catalysts via a regenerable and redox-inactive ZnOxHy overlayer, Chemical Communications, 57(79): 10230–10233.

Nikolic, M., Daemen, L., Ramirez-Cuesta, A. J., Xicohtencatl, R. B., Cheng, Y., Putnam, S. T., Stadie, N. P., Liu, X., Terreni, J. and Borgschulte, A. (2021). Neutron Insights into Sorption Enhanced Methanol Catalysis, Topics in Catalysis.

Oppelt, K. T., Sevéry, L., Utters, M., Tilley, S. D. and Hamm, P. (2021). Flexible to rigid: IR spectroscopic investigation of a rhenium-tricarbonyl-complex at a buried interface, Physical Chemistry Chemical Physics.

Oppelt, K. T. and Hamm, P. (2021). About Control: Kinetics in Molecule- based Photochemical Water Reduction Investigated by Transient IR Spectroscopy, CHIMIA, 75(3): 188–194.

Reith, L., Triana, C. A., Pazoki, F., Amiri, M., Nyman, M. and Patzke, G. R. (2021). Unraveling Nanoscale Cobalt Oxide Catalysts for the Oxygen Evolution Reaction: Maximum Performance, Minimum Effort, Journal of the American Chemical Society.

Sambalova, O., Billeter, E., Yildirim, O., Sterzi, A., Bleiner, D. and Borgschulte, A. (2021). Magnetic field enhancement of electrochemical hydrogen evolution reaction probed by magneto-optics, International Journal of Hydrogen Energy, 46(5): 3346–3353.

Santhini, V. M., Wäckerlin, C., Cahlík, A., Ondráček, M., Pascal, S., Matěj, A., Stetsovych, O., Mutombo, P., Lazar, P., Siri, O. and Jelínek, P. (2021). 1D Coordination π–d Conjugated Polymers with Distinct Structures Defined by the Choice of the Transition Metal: Towards a New Class of Antiaromatic Macrocycles, Angewandte Chemie International Edition, 60(1): 439–445.

Schilling, M., Ketkaew, R. and Luber, S. (2021). How ab initio Molecular Dynamics Can Change the Understanding on Transition Metal Catalysed Water Oxidation, CHIMIA, 75(3): 195–201.

Sévery, L., Szczerbiński, J., Taskin, M., Tuncay, I., Brandalise Nunes, F., Cignarella, C., Tocci, G., Blacque, O., Osterwalder, J., Zenobi, R., Iannuzzi, M. and Tilley, S. D. (2021). Immobilization of molecular catalysts on electrode surfaces using host–guest interactions, Nature Chemistry, : 1–7.

Suh, J. and Tilley, S. D. (2021). Tin Sulfide/Gallium Oxide Heterojunctions for Solar Water Splitting, Energy Technology, n/a(n/a): 2100461.

Tek, G. and Hamm, P. (2021). Transient CO desorption from thin Pt films induced by mid-IR pumping, The Journal of Chemical Physics, 154(8): 084706.

Voigt, J., Roy, M., Baljozović, M., Wäckerlin, C., Coquerel, Y., Gingras, M. and Ernst, K.-H. (2021). Unbalanced 2D Chiral Crystallization of Pentahelicene Propellers and Their Planarization into Nanographenes, Chemistry – A European Journal, 27(40): 10251–10254.

Wäckerlin, C. and Ernst, K.-H. (2021). Autocatalytic Surface Explosion Chemistry of 2D Metal–Organic Frameworks, The Journal of Physical Chemistry C, 125(24): 13343–13349.

Wäckerlin, C. (2021). On-Surface Hydrogen/Deuterium Isotope Exchange in Polycyclic Aromatic Hydrocarbons, Angewandte Chemie International Edition, 60(15): 8446–8449.

Wan, W., Zhao, Y., Wei, S., Triana, C. A., Li, J., Arcifa, A., Allen, C. S., Cao, R. and Patzke, G. R. (2021). Mechanistic insight into the active centers of single/dual-atom Ni/Fe-based oxygen electrocatalysts, Nature Communications, 12(1): 5589.

Yang, W., Moehl, T., Service, E. and Tilley, D. (2021). Operando Analysis of Semiconductor Junctions in Multi‐Layered Photocathodes for Solar Water Splitting by Impedance Spectroscopy, Advanced Energy Materials.

Yang, W., Zhang, X. and Tilley, S. D. (2021). Emerging Binary Chalcogenide Light Absorbers: Material Specific Promises and Challenges, Chemistry of Materials, 33(10): 3467–3489.

Zhang, X., Yang, W., Niu, W., Adams, P., Siol, S., Wang, Z. and Tilley, S. D. (2021). Thiol-Amine-Based Solution Processing of Cu2S Thin Films for Photoelectrochemical Water Splitting, ChemSusChem, n/a(n/a).


Balaghi SE, Triana CA, Patzke GR (2020). Molybdenum-Doped Manganese Oxide as a Highly Efficient and Economical Water Oxidation Catalyst. ACS Catal, 10(3): 2074-2087.

Bolliger R, Meola G, Braband H, Blacque O, Siebenmann L, Nadeem Q, Alberto R (2020). Fully Solvated, Monomeric ReII Complexes: Insights into the Chemistry of [Re(NCCH3)6]2. Inorg Chem, (epub ahead of print).

Borgschulte A, Terreni J, Billeter E, Daemen L, Cheng YQ, Pandey A, Lodziana Z, Hemley RJ, Ramirez-Cuesta AJ (2020). Inelastic neutron scattering evidence for anomalous H-H distances in metal hydrides. PNAS, 117(8): 4021-4026.

Bulfin, B., Vieten, J., Richter, S., Naik, J. M., Patzke, G. R., Roeb, M., Sattler, C. and Steinfeld, A. (2020). Isothermal relaxation kinetics for the reduction and oxidation of SrFeO3 based perovskites, Physical Chemistry Chemical Physics, 22(4): 2466–2474.

Fagiolari L, Zaccaria F, Costantino F, Vivani R, Mavrokefalos CK, Patzke GR, Macchioni A (2020). Ir- and Ru-doped layered double hydroxides as affordable heterogeneous catalysts for electrochemical water oxidation. Dalton Transactions, 49(8): 2468-2476.

Fernández-Terán R, Hamm P (2020). A closer look into the distance dependence of vibrational energy transfer on surfaces using 2D IR spectroscopy. J Chem Phys, 153: 154706.

Fernández-Terán R, Sévery L (2020). Living Long and Prosperous: Productive Intraligand Charge-Transfer States from a Rhenium(I) Terpyridine Photosensitizer with Enhanced Light Absorption. Inorg Chem (epub ahead of print).

Fernández-Terán R, Ruf J, Hamm P (2020). Vibrational Couplings in Hydridocarbonyl Complexes: A 2D-IR Perspective. Inorg Chem, 59(11): 7721-7726.

Gokcen T, Hamm P (2020). A Correction Scheme for Fano Line Shapes in Two-Dimensional Infrared Spectroscopy. J Phys Chem Lett, 11: 6185-6190.

Grad L, von Rohr F, Zhao JZ, Hensberger M, Osterwalder J (2020). Photoexcited charge carrier dynamics in Sb2Se3(100). Phys Rev Materials, 4: 105404.

Grad L, Novotny Z, Hengsberger M, Osterwalder J (2020). Influence of surface defect density on the ultrafast hot carrier relaxation and transport in [Formula: see text] photoelectrodes. Scientific Reports, 10(1): 10686.

Grau S, Schilling M, Moonschiram D, Benet-Buchholz J, Luber S, Llobet A, Gimbert-Surinach C (2020). Electrochemically and Photochemically Induced Hydrogen Evolution Catalysis with Co-Tetraazamacrocycles Occur via Different Pathways. ChemSusChem, 13(10): 2745-2752.

Han R & Luber S (2020). Complete active space analysis of a reaction pathway: investigation of the oxygen-oxygen bond formation. J Comp Chem, 41: 1586-1597.

Hernàndez-Valdés D, Fernández-Terán R, Probst B, Spingler B, Alberto R (2020). CO2 to CO: Photo‐ and Electrocatalytic Conversion Based on Re(I) Bis‐Arene Frameworks: Synergisms Between Catalytic Subunits. Helv Chim Acta, 103(10): e2000147.

Hernàndez-Valdés D, Avignon F, Müller P, Meola G, Probst B, Fox T, Spingler B, Alberto R (2020). [Re(η6-arene)2]+ As a Highly Stable Ferrocene-like Scaffold for Ligands and Complexes. Dalton Trans, 49: 5250-5256.

King J, Zhang LD, Doszczeczko S, Sambalova O, Luo H, Rohman F, Philips O, Borgschulte A, Hirscher M, Addicoat M, Szilagyi PA (2020). How to functionalise metal-organic frameworks to enable guest nanocluster embedment. J Mat Chem A, 8(9): 4889-4897.

Lienau K, Triana CA, Reith L, Siol S, Patzke GR (2020). Microwave-Hydrothermal Tuning of Spinel-Type Co(3)O(4)Water Oxidation Catalysts. Front Chem, 8: 473.

Mattiat J, Luber S, (2020). Time Domain Simulation of (Resonance) Raman Spectra of Liquids in the Short Time Approximation. J. Chem. Theory Comput.

Novotny Z, Aegerter D, Comini N, Tobler B, Artiglia L, Maier U, Moehl T, Fabbri E, Huthwelker T, Schmidt TJ, Ammann M, van Bokhoven JA, Raabe J, Osterwalder J (2020). Probing the solid-liquid interface with tender x rays: A new ambient-pressure x-ray photoelectron spectroscopy endstation at the Swiss Light Source. Rev Sci Instrum, 91(2): 023103.

Oppelt K, Mosberger M, Ruf J, Fernandez-Teran R, Probst B, Alberto R, Hamm P (2020). Shedding Light on the Molecular Surface Assembly at the Nanoscale Level: Dynamics of a Re(I) Carbonyl Photosensitizer with a Coadsorbed Cobalt Tetrapyridyl Water Reduction Catalyst on ZrO2. J Phys Chem C, 124(23): 12502-12511.

Prabhakar RR, Moehl T, Siol S, Suh J, Tilley SD (2020). Sb2S3/TiO2 Heterojunction Photocathodes: Band Alignment and Water Splitting Properties. Chem Mater, 32(17): 7247-7253.

Sambalova O, Billeter E, Mann J, Miyayama T, Burnat D, Heel A, Bleiner D, Borschulte A (2020). Hard and soft X-ray photoelectron spectroscopy for selective probing of surface and bulk chemical compositions in a perovskite-type Ni catalyst. Surf Interface Anal, 52:811-817.

Schilling M, Cunha RA, Luber S (2020). Enhanced Ab Initio Molecular Dynamics Exploration Unveils the Complex Role of Different Intramolecular Bases on the Water Nucleophilic Attack Mechanism. ACS Catal, 10: 7657-7667.

Schilling M, Cunha RA, Luber S (2020). Zooming in on the O-O Bond Formation-An Ab Initio Molecular Dynamics Study Applying Enhanced Sampling Techniques. J. Chem Theory Comput, 16(4): 2436-2449.

Terreni J, Billeter E, Sambalova O, Liu X, Trottmann M, Sterzi A, Geerlings H, Trtik P, Kaestner A, Borgschulte A (2020). Hydrogen in methanol catalysts by neutron imaging. Phys Chem Chem Phys, 22: 22979-22988.

Terreni J, Sambalova O, Borgschulte A, Rudic S, Parker SF, Ramirez-Cuesta AJ (2020). Volatile Hydrogen Intermediates of CO2 Methanation by Inelastic Neutron Scattering. Catalysts, 10(4): 433.

Terreni, J., Borgschulte, A., Hillestad, M. and Patterson, B. D. (2020). Understanding Catalysis–A Simplified Simulation of Catalytic Reactors for CO2 Reduction, ChemEngineering, 4(4): 62.

Wan W, Triana CA, Lan J, Li J, Allen CS, Zhao Y, Iannuzzi M, Patzke GR (2020). Bifunctional Single Atom Electrocatalysts: Coordination–Performance Correlations and Reaction Pathways. ACS Nano, 14(10): 13279-13293 .

Weder N, Probst B, Sévery L, Fernandez-Teran RJ, Beckord J, Blacque O, Tilley SD, Hamm P, Osterwalder J, Alberto R (2020). Mechanistic insights into photocatalysis and over two days of stable H2 generation in electrocatalysis by a molecular cobalt catalyst immobilized on TiO2. Cat Sci Tec, 10(8): 2549-2560.

Wäckerlin C, Gallardo A, Mairena A, Baljozovic M, Cahlik A, Antalik A, Brabec J, Veis L, Nachtigallova D, Jelinek P, Karl-Heinz E (2020). On-Surface Hydrogenation of Buckybowls: From Curved Aromatic Molecules to Planar Non-Kekulé Aromatic Hydrocarbons. ACS Nano (epub ahead of print).

Novotny Z, Tobler B, Artiglia L, Fischer M, Schreck M, Raabe J, Osterwalder J, (2020). Kinetics of the Thermal Oxidation of Ir(100) toward IrO2 Studied by Ambient-Pressure X-ray Photoelectron Spectroscopy. J. Phys. Chem. Lett. 11, 3601–3607.

Zhao Y, Wan W, Chen Y, Erni R, Triana CA, Li J, Mavrokefalos CK, Zhou Z, Patzke GR (2020). Understanding and Optimizing Ultra‐Thin Coordination Polymer Derivatives with High Oxygen Evolution Performance. Adv Energy Mater, 10: 2002228.

Zhao, Y., Mavrokefalos, C. K., Zhang, P., Erni, R., Li, J., Triana, C. A. and Patzke, G. R. (2020). Self-Templating Strategies for Transition Metal Sulfide Nanoboxes as Robust Bifunctional Electrocatalysts, Chemistry of Materials, 32(4): 1371–1383.


Alberto R, Iannuzzi M, Gurdal Y, Probst B (2019). [CoII(BPyPy₂COH)(OH₂)₂]2+: A Catalytic Pourbaix Diagram and AIMD Simulations on Four Key Intermediates. Chimia, 73(11): 906-912.

Cui W, Moehl T, Siol S, Tilley SD (2019). Operando electrochemical study of charge carrier processes in water splitting photoanodes protected by atomic layer deposited TiO2. Sustainable Energy & Fuels, 3: 3085-3092.

Billeter E, Terreni J, Borgschulte A (2019). Hydride Formation diminishes CO2 Reduction Rate on Palladium. Chem Phys Chem, 20: 1-7.

Han R, Rempfer K, Zhang M, Dobbek H, Zouni A, Dau H, Luber S (2019). Investigating the structure and dynamics of Apo-Photosystem II. ChemCatChem, 11: 4072-4080.

Hemmi A, Cun H, Tocci G, Epprecht A, Stel B, Lingenfelder M, de Lima LH, Muntwiler M, Osterwalder J, Iannuzzi M, Greber T (2019). Catalyst Proximity-Induced Functionalization of h-BN with Quat Derivatives. Nano Lett, 19(9): 5998-6004.

Karageorgaki C, Mutombo P, Ernst KH (2019). Interaction of Chiral and Achiral Dimethylsuccinic Acid Diastereomers with a Cu(110) Surface. J Phys Chem, 123(4): 2329-2335.

Karageorgaki C, Mutombo P, Jelinek P, Ernst KH (2019). Chiral Surface from Achiral Ingredients: Modification of Cu(110) with Phthalic Acid. J Phys Chem, 123(4): 9121-9127.

Kliuiev P, Zamborlini G, Jugovac M, Gurdal Y, von Arx K, Kay W, Schnidrig S, Alberto R, Iannuzzi M, Feyer V, Hensberger M, Osterwalder J, Castiglioni L (2019). Combined orbital tomography study of multi-configurational molecular adsorbate systems. Nat Commun, 10(1): 5255.

Li J, Wan W, Triana CA, Novotny Z, Osterwalder J, Erni R, Patzke GR (2019). Dynamic Role of Cluster Cocatalysts on Molecular Photoanodes for Water Oxidation. J Am Chem Soc 141: 12839-12848.

Li JY, Lampart S, Siegel JS, Ernst KH, Wackerlin C (2019). Graphene Grown from Flat and Bowl Shaped Polycyclic Aromatic Hydrocarbons on Cu(111). Chem Phys Chem, 20(18): 2354-2359.

Luber S (2019). Recent progress in computational exploration and design of functional materials. Comp Mat Sci, 161: 127-134.

Mairena A, Zoppi L, Lampart S, Baldridge KK, Siegel JS, Ernst KH (2019).Fivefold Symmetry and 2D Crystallization: Self-Assembly of the Buckybowl Pentaindenocorannulene on a Cu(100) Surface. Chem Eur J, 25: 11555-11559.

Mairena A, Baljozovic M, Kawecki M, Grenader K, Wienke M, Martin K, Bernard L, Avarvari N, Terfort A, Ernst KH, Wäckerlin C (2019). The fate of bromine after temperature-induced dehydrogenation of on-surface synthesized bisheptahelicene. Chem Sci, 10: 2998.

Mattiat J, Luber S (2019). Vibrational (resonance) Raman optical activity with real time time dependent density functional theory. J Chem Phys, 151: 234110.

Mattiat J, Luber S (2019). Electronic circular dichroism with real time time dependent density functional theory: Propagator formalism and gauge dependence. Chem Phys, 527: 110464.

Mavrokefalos C, Patzke GR (2019). Water Oxidation Catalysts: The Quest for New Oxide-Based Materials. Inorganics, 7: 29.

Moehl T, Cui W, Wick-Jolat R, Tilley SD (2019). Resistance-based analysis of limiting interfaces in multilayer water splitting photocathodes by impedance spectroscopy. Sustainable Energy & Fuels, 3: 2067-2075.

Moradi M, Opara NL, Tulli LG, Wäckerlin C, Dalgarno SJ, Teat SJ, Baljozovic M, Popova O, van Genderen E, Kleibert A, Stahlber H, Abrahams JP, Padeste C, Corvini PFX, Jung TA, Shahgaldian P (2019). Supramoleculars architectures of molecularly thin yet robust free-standing layers. Sci Adv, 5: eaav4489.

Mosberger M, Probst B, Spingler B, Alberto R (2019). Influence of Hetero-Biaryl Ligands on the Photo-Electrochemical Properties of [ReINCS(NN)(CO)3]-Type Photosensitizers. Eur J Inorg Chem, 30: 3518-3525.

Ni L, Güttinger R, Triana CA, Spingler B, Baldrige KK, Patzke GR (2019). Pathways towards true catalysts: computational modelling and structural transformations of Zn-polyoxotungstates. Dalton Trans, 48: 13293-13304.

Oppelt K, Fernàndez-Teràn R, Pfister R, Hamm P (2019). Geminate Recombination versus Cage Escape in the Reductive Quenching of a Re(I) Carbonyl Complex on Mesoporous ZrO2. J Phys Chem C, 123(32): 19952-19961.

Patterson BD, Mo F, Borgschulte A, Hillestad M, Joos F, Kristiansen T, Sunde S, van Bokhoven JA (2019).  Renewable CO2 recycling and synthetic fuel production in a marine environment. PNAS, 116(25): 12212-12219.

Reith L, Lienau K, Triana CA, Siol S, Patzke GR (2019). Preparative History vs Driving Force in Water Oxidation Catalysis: Parameter Space Studies of Cobalt Spinets. ACS Omega, 4(13): 15444-15456.

Schilling M, Luber S (2019). Determination of pKa Values via ab initio Molecular Dynamics and its Application to Transition Metal-Based Water Oxidation Catalysts. Inorganics, 7: 73.

Schilling M, Luber S (2019). Insights into artificial water oxidation - A computational perspective. Adv Inorg Chem, 74: 61-114.

Siol S, Beall C, Ott N, Döbeli M, González-Castaño M, Wick-Jolat R, Tilley SD, Jeurgens LPH, Schmutz P, Cancellieri C (2019). Anodizing of Self-Passivating WxTi1-x Precursors for WxTi1-xOn Oxide Alloys with Tailored Stability. ACS Appl Mater Interfaces, 11: 9510-9518.

Song F, Al-Ameed K, Schilling M, Fox T, Luber S, Patzke GR (2019). Mechanistically Driven Control over Cubane Oxo Cluster Catalysts. J Am Chem Soc, 141: 8846-8857.

Terreni J, Trottmann M, Franken T, Heel A, Borgschulte A (2019). Sorption-Enhanced Methanol Synthesis. Energy Technol, 7: 1801093.

Tilley SD (2019). Recent Advances and Emerging Trends in Photo-Electrochemical Solar Energy Conversion. Adv Energy Mater, 9: 1802877.

Totani R, von Rohr FO, Zhao J, Novotny Z, Zabka WD, Soluyanov A, Osterwalder J (2019). Sb2Se3(100): A strongly anisotropic surface. Phys Rev Materials, 3: 125404.

Triana CA, Moré R, Bloomfield AJ, Petrović PV, Ferrón SG, Stanley G, Zarić SD, Fox T, Brother EN, Sheehan SW, Anastas PT, Patzke GR (2019). Soft Templating and Disorder in an Applied 1D Cobalt Coordination Polymer Electrocatalyst. Matter (Epub ahead of print).

Vijselaar W, Kunturu PP, Moehl T, Tilley SD, Huskens J (2019). Tandem Cuprous Oxide/Silicon Microwire Hydrogen-Evolving Photocathode with Photovoltage Exceeding 1.3 V. ACS Energy Lett, 4: 2287-2294.

Zabka WD, Musso T, Mosberger M, Novotny Z, Totani R, Iannuzzi M, Probst B, Alberto R, Osterwalder J (2019). Comparative Study of the Different Anchoring of Organometallic Dyes on Ultrathin Alumina. J Phys Chem C, 123(36): 22250-22260.

Wan W, Wei S, Li J, Zhou Y, Patzke GR (2019). Transition metal electrocatalysts encapsulated into N-doped carbon nanotubes on reduced graphene oxide nanosheets: efficient water splitting through synergistic effects. J Mater Chem A, 7(25): 15145-15155.

Wick-Jolat R, Musso T, Prabhakar RR, Löckinger J, Siol S, Cui W, Sévery L, Moehl T, Suh J, Hutter J, Iannuzzi M, Tilley SD (2019). Stable and tunable phosphonic acid for band edge engineering of photoelectrochemical and photovoltaic heterojunction devices. Energy Environ Sci,12(6): 1901-1909.

Yang W, Prabhakar RR, Tan J, Tilley SD, Moon J (2019). Strategies for enhancing the photocurrent, photovoltage, and stability of photoelectrodes for photoelectrochemical water splitting. Chem Soc Rev, 48(19): 4945-5178.


Cui W, Niu WZ, Wick-Jolat R, Moehl T, Tilley SD (2018). Operando deconvolution of photovoltaic and electrocatalytic performance in ALD TiO2 protected water splitting photocathodes. Chemical Science, 9(28): 6062-6067.

Jacot R, Naik JM, More R, Michalsky R, Steinfeld A, Patzke GR (2018). Reactive stability of promising scalable doped ceria materials for thermochemical two-step CO2 dissociation. J Mater Chem A, 6(14): 5807-5816.

Joliat-Wick E, Weder N, Klose D, Bachmann C, Spingler B, Probst B, Alberto R (2018). Light-Induced H2 Evolution with a Macrocyclic Cobalt Diketo-Pyrphyrin as a Proton-Reducing Catalyst. Inorg Chem, 57(3): 1651–1655.

Keller SG, Probst B, Heinisch T, Alberto R, Ward TR (2018). Photo-Driven Hydrogen Evolution by an Artificial Hydrogenase Utilizing the Biotin-Streptavidin Technology. Helv Chim Acta, 101(4): e1800036.

Kraack JP, Hamm P (2018). Solvent-Controlled Morphology of Catalytic Monolayers at Solid–Liquid Interfaces. J Phys Chem C, 122(4): 2259–2267.

Kraack JP, Sévery L, Tilley SD, Hamm P (2018). Plasmonic Substrates Do Not Promote Vibrational Energy Transfer at Solid–Liquid Interfaces. J Phys Chem Lett, 9(1), 49–56.

Lan J, Hutter J, Iannuzzi M (2018). First-Principles Simulations of an Aqueous CO/Pt(111) Interface. J Physic Chem C, 122: 24068-24076.

Li J, Martin K, Avarvari N, Wäckerlin C, Ernst K-H (2018). Spontaneous separation of on-surface synthetized tris-helicenes into two-dimensional homochiral domains. Chem Commun, 54: 7948-7951.

Luber S (2018). Localized molecular orbitals for calculation and analysis of vibrational Raman optical activity. Phys Chem Chem Phys, 20: 28751-28758.

Luber S (2018). Advancing Computational Approaches for Study and Design in Catalysis. Chimia, 72(7-8): 508-513.

Luber S (2018). Dynamic ab initio Methods for Vibrational Spectroscopy. Chimia, 72(5): 328-332.

Mairena A, Wäckerlin C, Wienke M, Grenader K, Terfort A, Ernst K-H (2018). Diastereoselective Ullmann Coupling to Bishelicenes by Surface Topochemistry. J Am Chem Soc, 140(45): 15186-15189.

Mairena A, Wienke M, Martin K, Avarvari N, Terfort A, Ernst K-H, Wäckerlin C (2018). Stereospecific Autocatalytic Surface Explosion Chemistry of Polycyclic Aromatic Hydrocarbons. J Am Chem Soc, 140: 7705- 7709.

Mattiat J, Luber S (2018). Efficien calculation of (resonance) Raman spectra and excitation profiles with real-time propagation. J Chem Phys, 149: 174108.

Musso T, Caravati S, Hutter J, Iannuzzi M (2018). Second generation Car-Parrinello MD: application to the h-BN/Rh(111) nanomesh. Eur Phys J B, 91: 148.

Müller RJ, Lan J, Lienau K, Moré R, Triana CA, Iannuzzi M, Patzke GR (2018). Monitoring surface transformations of metal carbodiimide water oxidation catalysts by operando XAS and Raman spectroscopy. Dalton Trans, 47(31): 10759-10766.

Müller R, Kuznetsov I, Arbelo-Pena Y, Trottmann M, Menoni C, Rocca J, Patzke GR, Bleiner D (2018). Depth-profiling Microanalysis of CoNCN Water-oxidation Catalyst using a λ=46.9 nm Plasma-Laser for Nano-Ionization Mass Spectrometry. Anal Chem, 90: 9234-9240.

Niu W, Moehl T, Cui W, Wick-Joliat R, Zhu L, Tilley SD (2018). Extended Light Harvesting with Dual Cu2O‐Based Photocathodes for High Efficiency Water Splitting. Adv Energy Mater, 8(10): 1702323.

Nowakowska S, Mazzola F, Alberti MN, Song F, Voigt T, Nowakowski J, Wäckerlin A, Wäckerlin C, Wiss J, Schweizer WB, Broszio M, Polley C, Leandersson M, Fatayer S, Ivas T, Baljozovic M, Mousavi SF, Ahsan A, Nijs T, Popova O, Zhang J, Muntwiler M, Thilgen C, Stohr M, Pasti IA, Skorodumova NV, Diederich F, Wells J, Jung TA. 2019.  Adsorbate-Induced Modification of the Confining Barriers in a Quantum Box Array. ACS Nano, 12(1): 768-778.

Paleček D, Tek G, Lan J, Iannuzzi M, Hamm P (2018). Characterization of the Platinum−Hydrogen Bond by Surface-Sensitive Time-Resolved Infrared Spectroscopy. J Phys Chem Lett, 9(6): 1254-1259.

Prabhakar RR, Wei C, Tilley SD (2018). New Earth-abundant Materials for Large-scale Solar Fuels Generation. Chimia, 72(5): 333-337.

Reith L, Lienau K, Cook DS, Moré R, Walton RI, Patzke GR (2018). Monitoring the Hydrothermal Growth of Cobalt Spinel Water Oxidation Catalysts: From Preparative History to Catalytic Activity. Chemistry, A European Journal, 24(69): 18424-18435.

Rieger A, Sax C, Bauert T, Wäckerling C, Ernst K-H (2018). Chiral molecules adsorbed on a solid surface: Tartaric acid diastereomers and their surface explosion on Cu(111). Chirality, 30: 369-377.

Sambalova O, Borgschulte A (2018). Membrane Concept for Environmental Surface Science. J Alloys Compd, 742: 518–523.

Schilling M, Luber S (2018). Computational Modeling of Cobalt-based Water Oxidation: Current Status and Future Challenges. Front Chem, 6: 100.

Schilling M, Böhler M, Luber S (2018). Towards the rational design of the Py5-ligand framework for ruthenium-based water oxidation catalysts. Dalton Trans, 47: 10480-10490.

Sévery L, Siol S, Tilley SD (2018). Design of Molecular Water Oxidation Catalysts Stabilized by Ultrathin Inorganic Overlayers—Is Active Site Protection Necessary? Inorganics, 6(4): 105.

Smolentsev G, Soldatov MA, Probst B, Bachmann C, Azzaroli N, Alberto R, Nachtegaal M, van Bokhoven JA (2018). Structure of the Co-I Intermediate of a Cobalt Pentapyridyl Catalyst for Hydrogen Evolution Revealed by Time-Resolved X-ray Spectroscopy. ChemSusChem, 11: 3087- 3091.

Soriano-Lopez J, Song F, Patzke GR, Galan-Mascaros JR (2018). Photoinduced oxygen evolution catalysis promoted by polyoxometalate salts of cationic photosensitizers. Front Chem, 6: 302.

Terreni J, Trottmann M, Delmelle R, Heel A, Trtik P, Lehmann EH, Borgschulte A (2018). Observing Chemical Reactions by Time-Resolved High-Resolution Neutron Imaging. J Physic Chem C, 122(41): 23574-23581.

Yu S, Fan X-B, Wang X, Li J, Zhang Q, Xia A, Wei S, Wu L-Z, Zhou Y, Patzke GR (2018). Efficient photocatalytic hydrogen evolution with ligand engineered all-inorganic InP/ZnS colloidal quantum dots. Nature Communications, 9: 4009.

Zabka WD, Mosberger M, Novotny Z, Leuenberger D, Mette G, Kalin T, Probst B, Osterwalder J (2018). Functionalization and passivation of ultrathin aluminia films of defined sub-nanometer thickness with self-assembled monolayers. J Phys-Condens Mat, 30(42): 424002.

Zoppi L, Stöckl Q, Mairena A, Allemann O, Siegel JS, Baldridge KK, Ernst K-H (2018). Pauli Repulsion Versus van der Waals: Interaction of Indenocorannulene with a Cu(111) Surface. J Physic Chem B, 122: 871-877.


Borgschulte A, Sambalova O, Delmelle R, Jenatsch S, Hany R, Nüesch F (2017). Hydrogen reduction of molybdenum oxide at room temperature. Sci Rep, 7: 40761.

Cook DS, Wu Y, Lienau K, Moré R, Kashtiban RJ, Magdysyuk OV, Patzke GR, Walton RI (2017). Time-Resolved Powder X-Ray Diffraction of the Solvothermal Crystallization of Cobalt Gallate Spinel Photocatalyst Reveals Transient Layered Double Hydroxides. Chem Mater, 29(12): 5053–5057.

Cui C, Heggen M, Zabka W-D, Cui W, Osterwalder J, Probst B, Alberto R (2017).  Atomically Dispersed Hybrid Nickel-Iridium Sites for Photoelectrocatalysis. Nat Commun, 8: 1341.

Dai W, Lee L-T, Schütz A, Zelenay B, Zheng Z, Borgschulte A, Döbeli M, Abuillan W, Konovalov OV, Tanaka M, Schlüter AD (2017). Three-Legged 2,2′-Bipyridine Monomer at the Air/Water Interface: Monolayer Structure and Reactions with Ni(II) Ions from the Subphase. Langmuir, 33(7): 1646–1654.

Gil-Sepulcre M, Böhler M, Schilling M, Bozoglian F, Bachmann C, Scherrer D, Fox T, Spingler B, Gimbert-Suriñach C, Alberto R, Bofill R, Sala X, Luber S, Richmond CJ, Llobet A (2017). Ruthenium Water Oxidation Catalysts Based on Pentapyridyl Ligands. ChemSusChem, 10(22): 4517–4525.

Graf M, Mette G, Leuenberger D, Gurdal Y, Iannuzzi M, Zabka W-D, Schnidrig S,  Probst B, Hutter J, Alberto R, Osterwalder J (2017). The impact of metalation on adsorption geometry, electronic level alignment and UV-stability of organic macrocycles on TiO2(110). Nanoscale, 9: 8756-8763.

Gurdal Y, Hutter J, Iannuzzi M (2017). Insight into (Co)Pyrphyrin Adsorption on Au(111): Effects of Herringbone Reconstruction and Dynamics of Metalation. J Phys Chem C, 121(21): 11416–11427.

Hodel FH, Deglmann P, Luber S (2017). Exploring Solvation Effects in Ligand-Exchange Reactions via Static and Dynamic Methods. J Chem Theory Comput, 13(7): 3348–3358.

Hodel FH, Luber S (2017). Dehydrogenation Free Energy of Co2+(aq) from Density Functional Theory-Based Molecular Dynamics. J Chem Theory Comput, 13(3): 974–981.

Hoes M, Muhich CL, Jacot R, Patzke GR, Steinfeld A (2017). Thermodynamics of Paired Charge-Compensating Doped Ceria with Superior Redox Performance for Solar Thermochemical Splitting of H2O and CO2. J Mater Chem A, 5(36): 19476–19484.

Jacot R, Moré R, Michalsky R, Steinfeld A, Patzke GR (2017). Trends in the Phase Stability and Thermochemical Oxygen Exchange of Ceria Doped with Potentially Tetravalent Metals. J Mater Chem A, 5(37): 19901–19913.

Kraack JP, Kaech A,  Hamm P (2017). Molecule-Specific Interactions of Diatomic Adsorbates at Metal-Liquid Interfaces. Struct Dyn, 4(4): 044009 DOI: 10.1063/1.4978894

Kraack JP, Hamm P (2017). Surface-Sensitive and Surface-Specific Ultrafast Two-Dimensional Vibrational Spectroscopy. Chem Rev, 117(16): 10623-10664.

Kraack JP, Frei A, Alberto R, Hamm P (2017). Ultrafast Vibrational Energy Transfer in Catalytic Monolayers at Solid–Liquid Interfaces. J Phys Chem Lett, 8(11): 2489–2495.

Kuss-Petermann M, Orazietti M, Neuburger M, Hamm P, Wenger OS (2017). Intramolecular Light-Driven Accumulation of Reduction Equivalents by Proton-Coupled Electron Transfer. J Am Chem Soc, 139(14): 5225–5232.

Leuenberger D, Zabka W-D, Shah O-F R, Schnidrig S, Probst B, Alberto R, Osterwalder J (2017). Atomically Resolved Band Bending Effects in a P-n Heterojunction of Cu2O and a Cobalt Macrocycle. Nano Lett, 17(11): 6620–6625.

Li J, Güttinger R, Moré R, Song F, Wan W, Patzke GR (2017). Frontiers of water oxidation: the quest for true catalysts. Chem Soc Rev, 46: 6124-6147.

Li J, Wäckerlin C, Schnidrig S, Joliat E, Alberto R, Ernst K-H (2017). On-Surface Metalation and 2D Self-Assembly of Pyrphyrin Molecules Into Metal-Coordinated Networks on Cu(111). Helv Chim Acta, 100: e1600278.

Luber S (2017). Raman Optical Activity Spectra from Density Functional Perturbation Theory and Density-Functional-Theory-Based Molecular Dynamics. J Chem Theory Comput, 13(3): 1254–1262.

Mairena A, Zoppi L, Seibel J, Tröster AF, Grenader K, Parschau M, Terfort A, Ernst K-H (2017). Heterochiral to Homochiral Transition in Pentahelicene 2D Crystallization Induced by Second-Layer Nucleation. ACS Nano, 11(1): 865–871.

Moehl T, Suh J, Severy L, Wick-Joliat R, Tilley SD (2017). Investigation of (Leaky) ALD TiO2 Protection Layers for Water-Splitting Photoelectrodes. ACS Appl Mater Interfaces, 9(50): 43614–43622.

Moré R, Olah M, Balaghi SE, Jäker P, Siol S, Zhou Y, Patzke GR (2017). Bi2O2CO3 Growth at Room Temperature: In Situ X-Ray Diffraction Monitoring and Thermal Behavior. ACS Omega, 2(11): 8213–8221.

Prabhakar RR, Septina W, Siol S, Moehl T, Wick-Joliat R, Tilley SD (2017). Photocorrosion-Resistant Sb2Se3 Photocathodes with Earth Abundant MoSx Hydrogen Evolution Catalyst. J Mater Chem A, 5(44): 23139–23145.

Rieger A, Schnidrig S, Probst B, Ernst K-H, Wäckerlin C (2017). Identification of On-Surface Reaction Mechanism by Targeted Metalation. J Phys Chem C, 121(49): 27521–27527.

Rieger A, Schnidrig S, Probst B, Ernst K-H, Wäckerlin C (2017). Ranking the Stability of Transition-Metal Complexes by On-Surface Atom Exchange. J Phys Chem Lett, 8(24): 6193–6198.

Sambalova O, Pena YA, Delmelle R, Cirelli C, Patterson B, Barbato F, Bleiner D, Borgschulte A (2017). X-Ray Absorption Spectroscopy Probing Hydrogen in Metals. In X-Ray Lasers and Coherent X-Ray Sources: Development and Applications; Klisnick, A., Menoni, C. S., Eds.; Spie-Int Soc Optical Engineering: Bellingham, 2017; Vol. 10243, p UNSP 102430P.

Schilling M, Hodel FH, Luber S (2017). Discovery of Open Cubane Core Structures for Biomimetic LnCo3(OR)4 Water Oxidation Catalysts. ChemSusChem, 10(22): 4561–4569.

Schnidrig S, Bachmann C, Müller P, Weder N, Spingler B, Joliat-Wick E, Mosberger M, Windisch J, Alberto R, Probst B (2017). Structure–Activity and Stability Relationships for Cobalt Polypyridyl-Based Hydrogen-Evolving Catalysts in Water. ChemSusChem, 10(22): 4570–4580.

Septina W, Prabhakar RR, Wick R, Moehl T, Tilley SD (2017). Stabilized Solar Hydrogen Production with CuO/CdS Heterojunction Thin Film Photocathodes.Chem Mater, 29(4): 1735-1743.

Septina W, Tilley SD (2017). Emerging Earth-Abundant Materials for Scalable Solar Water Splitting. Curr Opin Electrochem, 2(1): 120–127.

Song F, Moré R, Schilling M, Smolentsev G, Azzaroli N, Fox T, Luber S, Patzke GR (2017). {Co4O4} and {CoxNi4–xO4} Cubane Water Oxidation Catalysts as Surface Cut-Outs of Cobalt Oxides. J Am Chem Soc, 139(40): 14198–14208.

von Allmen KD, Grundmann H, Linden A, Patzke GR (2017). Synthesis and Characterization of 0D–3D Copper-Containing Tungstobismuthates Obtained from the Lacunary Precursor Na9[B-α-BiW9O33]. Inorg Chem, 56(1): 327–335.

Wang F, Septina W, Chemseddine A, Abdi FF, Friedrich D, Bogdanoff P, van de Krol R, Tilley SD, Berglund SP (2017). Gradient Self-Doped CuBi2O4 with Highly Improved Charge Separation Efficiency. J Am Chem Soc, 139(42): 15094–15103.

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Delmelle R, Ngene P, Dam B, Bleiner D, Borgschulte A. 2016. Promotion of Hydrogen Desorption from Palladium Surfaces by Fluoropolymer Coating. ChemCatChem, 8: 1646-1650.

Hodel FH, Luber S (2016). Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility. ACS Catal, 6(10): 6750–6761.

Hodel FH, Luber S (2016). What Influences the Water Oxidation Activity of a Bioinspired Molecular CoII4O4 Cubane? An In-Depth Exploration of Catalytic Pathways. ACS Catal, 6(3): 1505–1517.

Joliat E, Schnidrig S, Probst B, Bachmann C, Spingler B, Baldridge KK, von Rohr F, Schilling A, Alberto R (2016). Cobalt complexes of tetradentate, bipyridine-based macrocycles: their structures, properties and photocatalytic proton reduction. Dalton Trans, 45: 1737-1745.

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Kraack JP, Hamm P (2016). Vibrational ladder-climbing in surface-enhanced, ultrafast infrared spectroscopy. Phys Chem Chem Phys, 18(24): 16088–16093.

Liu H, Moré R, Grundmann H, Cui C, Erni R, Patzke GR (2016). Promoting Photochemical Water Oxidation with Metallic Band Structures. J Am Chem Soc, 138(5):1527-35.

Lotti D, Hamm P, Kraack JP (2016). Surface-Sensitive Spectro-electrochemistry Using Ultrafast 2D ATR IR Spectroscopy. J Phys Chem C, 120(5): 2883––2892.

Martindale BCM, Joliat E, Bachmann C, Alberto R, Reisner E (2016). Clean Donor Oxidation Enhances H2 Evolution Activity of a Carbon Quantum Dot–Molecular Catalyst Photosystem. Angew Chem, 128: 9548-9552.

Mette G, Sutter D, Gurdal Y, Schnidrig S, Probst B, Iannuzzi M, Hutter J, Alberto R, Osterwalder J. From porphyrins to pyrphyrins: adsorption study and metalation of a molecular catalyst on Au(111). Nanoscale, 8(15): 7958–7968.

Orazietti M, Kuss-Petermann M, Hamm P, Wenger OS (2016). Light-Driven Electron Accumulation in a Molecular Pentad. Angew Chem Int Ed Engl, 55(32): 9407–9410.

Rodenberg A, Orazietti M, Mosberger M, Bachmann C, Probst B, Alberto R, Hamm P (2016). Quinones as Reversible Electron Relays in Artificial Photosynthesis. Chem Phys Chem, 17(9): 1321-1328.

Scherrer D, Schilling M, Luber S, Fox T, Spingler B, Alberto R, Richmond CJ (2016). Ruthenium water oxidation catalysts containing the non-planar tetradentate ligand, biisoquinoline dicarboxylic acid (biqaH2). Dalton Trans, 45: 19361-19367.

Schilling M, Patzke GR, Hutter J, Luber S (2016). Computational Investigation and Design of Cobalt Aqua Complexes for Homogeneous Water Oxidation. J Phys Chem. C, 120(15): 7966–7975.

Wäckerlin C, Li J, Mairena A, Martin K, Avarvari N, Ernst K-H (2016). Surface-Assisted Diastereoselective Ullmann Coupling of Bishelicenes. Chem Comm, 52(86): 12694–12697.

Windisch J, Orazietti M, Hamm P, Alberto R, Probst B (2016). General Scheme for Oxidative Quenching of a Copper Bis-Phenanthroline Photosensitizer for Light-Driven Hydrogen Production. ChemSusChem, 9(13): 1719–1726.


Cooper T, Scheffe JR, Galvez ME, Jacot R, Patzke G, Steinfeld A (2015). Lanthanum Manganite Perovskites with Ca/Sr A-Site and Al B-Site Doping as Effective Oxygen Exchange Materials for Solar Thermochemical Fuel Production. Energy Technol, 3(11): 1130–1142.

Delmelle R, Probst B, Alberto R, Züttel A, Bleiner D, Borgschulte A (2015). Closing the pressure gap in x-ray photoelectron spectroscopy by membrane hydrogenation. Review of Scientific Instruments, 86(5): 053104.

Dutta AK, Linden A, Zoppi L, Baldridge KK, Siegel JS (2015). Extended Corannulenes: Aromatic Bowl/Sheet Hybridization. Angew Chem Int Ed, 54(37): 10792–10796.

Ernst K-H, Baumann S, Lutz CP, Seibel J, Zoppi L, Heinrich AJ (2015). Pasteur’s Experiment Performed at the Nanoscale: Manual Separation of Chiral Molecules, One by One. Nano Lett, 15(8): 5388–5392.

Evangelisti F, Moré R, Hodel F, Luber S, Patzke GR (2015). 3d–4f {CoII3Ln(OR)4} Cubanes as Bio-Inspired Water Oxidation Catalysts. J Am Chem Soc, 137(34): 11076–11084.

Gálvez ME, Jacot R, Scheffe J, Cooper T, Patzke G, Steinfeld A (2015). Physico-chemical changes in Ca, Sr and Al-doped La–Mn–O perovskites upon thermochemical splitting of CO2 via redox cycling. Phys Chem Chem Phys, 17(9): 6629–6634.

Gurdal Y, Luber S, Hutter J, Iannuzzi M (2015). Non-innocent adsorption of Co-pyrphyrin on rutile(110). Phys Chem Chem Phys, 17(35): 22846–22854.

Kraack JP, Lotti D, Hamm P (2015). 2D attenuated total reflectance infrared spectroscopy reveals ultrafast vibrational dynamics of organic monolayers at metal-liquid interfaces. J Chem Physics, 142(21): 212413.

Kraack JP, Lotti D, Hamm P (2015). Surface-enhanced, multi-dimensional attenuated total reflectance spectroscopy. Proceedings Volume 9549, Physical Chemistry of Interfaces and Nanomaterials XIV; 95490S (2015); doi: 10.1117/12.2185533.

Lin F, Delmelle R, Vinodkumar T, Reddy BM, Wokaun A, Alxneit I. 2015. Correlation between the structural characteristics, oxygen storage capacities and catalytic activities of dual-phase Zn-modified ceria nanocrystals. Catal Sci Technol, 5: 3556-3567.

Liu H, Schilling M, Yulikov M, Luber S, Patzke GR (2015). Homogeneous Photochemical Water Oxidation with Cobalt Chloride in Acidic Media. ACS Catal, 5(9): 4994–4999.

Liu H, Zhou Y, Moré R, Müller R, Fox T, Patzke GR (2015). Correlations among Structure, Electronic Properties, and Photochemical Water Oxidation: A Case Study on Lithium Cobalt Oxides. ACS Catal, 5(6): 3791–3800.

Lu R-Q, Zhou Y-N, Yan X-Y, Shi K, Zheng Y-Q, Luo M, Wang X-C, Pei J, Xia H, Zoppi L, Baldridge KK, Siegel JS, Cao X-Y (2015). Thiophene-fused bowl-shaped polycyclic aromatics with a dibenzo[a,g]corannulene core for organic field-effect transistors. Chem Commun, 51(9): 1681–1684.

Mintrop L, Windisch J, Gotzmann C, Alberto R, Probst B, Kurz P (2015). SnIV
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Ressnig D, Shalom M, Patscheider J, Moré R, Evangelisti F, Antonietti M, Patzke GR (2015). Photochemical and electrocatalytic water oxidation activity of cobalt carbodiimide (2015). J Mater Chem A, 3(9): 5072–5082.

Rodenberg A, Orazietti M, Probst B, Bachmann C, Alberto R, Baldridge KK, Hamm P (2015). Mechanism of Photocatalytic Hydrogen Generation by a Polypyridyl-Based Cobalt Catalyst in Aqueous Solution. Inorg Chem 54(2): 646–657.

Rossell MD, Agrawal P, Borgschulte A, Hébert C, Passerone D, Erni R (2015). Direct Evidence of Surface Reduction in Monoclinic BiVO4. Chem Mater, 27(10): 3593–3600.

Seibel J, Parschau M, Ernst K-H (2015). From Homochiral Clusters to Racemate Crystals: Viable Nuclei in 2D Chiral Crystallization. J Am Chem Soc, 137(25): 7970–7973.

von Allmen K, Moré R, Müller R, Soriano-López J, Linden A, Patzke GR (2015). Nickel-Containing Keggin-Type Polyoxometalates as Hydrogen Evolution Catalysts: Photochemical Structure–Activity Relationships. Chem Plus Chem, 80(9): 1389–1398.

Wang F, Cao K, Wu Y, Patzke GR, Zhou Y (2015). Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis.
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Wick R, Tilley SD (2015). Photovoltaic and Photoelectrochemical Solar Energy Conversion with Cu2O. J Phys Chem C, 119(47): 26243–26257.

Zoppi L, Ferretti A, Baldridge KK (2015). Tuning Electron Transport through Functionalized C20H10 Molecular Junctions. J Chem Theory Comput, 11(10): 4900–4910.


Bachmann C, Probst B, Guttentag M, Alberto R (2014). Ascorbate as an electron relay between an irreversible electron donor and Ru(II) or Re(I) photosensitizers. Chem Commun, 50 U(51): 6737–6739.

Delmelle R, Gehrig JC, Borgschulte A, Züttel A (2014). Reactivity enhancement of oxide skins in reversible Ti-doped NaAlH4. AIP Advances, 4(12): 127130.

Ernst K-H (2014). Charged-Molecule Physics. ACS Nano, 8(6): 5375–5379.

Kraack JP, Lotti D, Hamm P (2014). Ultrafast, Multidimensional Attenuated Total Reflectance Spectroscopy of Adsorbates at Metal Surfaces. J Phys Chem Lett, 5(13): 2325–2329.

Liu H, Patzke GR (2014). Visible-Light-Driven Water Oxidation with Nanoscale Co3O4: New Optimization Strategies. Chem Asian J, 9(8): 2249–2259.

Lu R-Q, Zheng Y-Q, Zhou Y-N, Yan N-Y, Lei T, Shi K, Zhou Y, Pei J, Zoppi L, Baldridge KK, Siegel JS, Cao X-Y (2014). Corannulene derivatives as non-fullerene acceptors in solution-processed bulk heterojunction solar cells. J Mater Chem A, 2(48): 20515–20519.

Oberholzer M, Probst B, Bernasconi D, Spingler B, Alberto R (2014). Photosensitizing Properties of Alkynylrhenium(I) Complexes [Re(–C≡C–R)­(CO)3(N∩N)] (N∩N = 2,2′-bipy, phen) for H2 Production. Eur J Inorg Chem, 19: 3002–3009.

Seibel J, Zoppi L, Ernst K-H (2014). 2D conglomerate crystallization of heptahelicene. Chem Commun, 50 (63): 8751–8753.

Stöckl Q, Bandera D, Kaplan CS, Ernst K-H, Siegel S (2014). Gear-Meshed Tiling of Surfaces with Molecular Pentagonal Stars. J Am Chem Soc, 136(2): 606–609.

von Allmen K, Car P-E, Blacque O, Fox T, Müller R, Patzke GR (2014). Structure and Properties of New Gallium-containing Polyoxotungstates with Hexanuclear and Tetranuclear Cores. Z anorg allg Chem, 640(5): 781–789.

Zhang Q, Zhou Y, Wang F, Dong F, Li W, Li H, Patzke GR (2014). From semiconductors to semimetals: bismuth as a photocatalyst for NO oxidation in air. J Mater Chem A, 2(29): 11065–11072.

Zoppi L, Martin-Samos L, Baldridge KK (2014). Structure–Property Relationships of Curved Aromatic Materials from First Principles. Acc Chem Res, 47(11): 3310–3320.


Bachmann C, Guttentag M, Spingler B, Alberto R (2013). 3rd element Complexes of Pentadentate Bipyridine-Pyridine-Based Ligand Scaffolds: Structures and Photocatalytic Activities. Inorg Chem, 52(10): 6055–6061.

Bauert T, Zoppi L, Koller G, Siegel JS, Baldridge KK, Ernst K-H (2013). Quadruple Anionic Buckybowls by Solid-State Chemistry of Corannulene and Cesium. J Am Chem Soc, 135(34): 12857–12860.

Evangelisti F, Güttinger R, Moré R, Luber S, Patzke GR (2013). Closer to Photosystem II: A Co4O4 Cubane Catalyst with Flexible Ligand Architecture. J Am Chem Soc, 135(50): 18734–18737.

Evangelisti F, Car P-E, Blacque O, Patzke GR (2013). Photocatalytic water oxidation with cobalt-containing tungstobismutates: tuning the metal core. Catal Sci Technol, 3(12): 3117–3129.

Zoppi L, Ferretti A, Baldridge KK (2013). Static and Field-Oriented Properties of Bowl-Shaped Polynuclear Aromatic Hydrocarbon Fragments. J Chem Theory Comput, 9(11): 4797–4804.