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  • 1.
    Abb, Marcel J. S.
    et al.
    Institute of Physical Chemistry, Justus Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany; Institute of Physical Chemistry, Justus Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany.
    Weber, Tim
    Institute of Physical Chemistry, Justus Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany; Institute of Physical Chemistry, Justus Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany.
    Langsdorf, Daniel
    Institute of Physical Chemistry, Justus Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany; Institute of Physical Chemistry, Justus Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany.
    Koller, Volkmar
    Institute of Physical Chemistry, Justus Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany; Institute of Physical Chemistry, Justus Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany.
    Gericke, Sabrina M.
    Combustion Physics, Lund University, Box 118, S-22100 Lund, Sweden.
    Pfaff, Sebastian
    Combustion Physics, Lund University, Box 118, S-22100 Lund, Sweden.
    Busch, Michael
    Division Chemical Physics Department of Physics and Competence Centre for Catalysis, Chalmersplatsen 4, SE-41296 Göteborg, Sweden.
    Zetterberg, Johan
    Combustion Physics, Lund University, Box 118, S-22100 Lund, Sweden.
    Preobrajenski, Alexei
    MAX IV Laboratory, E120057, Fontongatan 2, 22484 Lund, Sweden.
    Grönbeck, Henrik
    Division Chemical Physics Department of Physics and Competence Centre for Catalysis, Chalmersplatsen 4, SE-41296 Göteborg, Sweden.
    Lundgren, Edvin
    Synchrotron Radiation Research, Lund University, Box 118, S-22100 Lund, Sweden.
    Over, Herbert
    Institute of Physical Chemistry, Justus Liebig University, Heinrich-Buff-Ring 17, D-35392 Giessen, Germany; Center for Materials Research, Justus Liebig University, Heinrich-Buff-Ring 16, D-35392 Giessen, Germany.
    Thermal Stability of Single-Crystalline IrO2(110) Layers: Spectroscopic and Adsorption Studies2020In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 124, no 28, p. 15324-15336Article in journal (Refereed)
  • 2.
    Baran, Tomasz
    et al.
    SajTom Light Future, Wężerów 37/1, 32-090 Wężerów, Poland.
    Visibile, Alberto
    Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Kemivägen 10, 41296 Gothenburg, Sweden.
    Busch, Michael
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, Kemistintie 1, 02150 Espoo, Finland.
    He, Xiufang
    Dipartimento di Chimica, Università degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy.
    Wojtyla, Szymon
    SajTom Light Future, Wężerów 37/1, 32-090 Wężerów, Poland.
    Rondinini, Sandra
    Dipartimento di Chimica, Università degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy.
    Minguzzi, Alessandro
    Dipartimento di Chimica, Università degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy.
    Vertova, Alberto
    Dipartimento di Chimica, Università degli Studi di Milano, Via Golgi 19, 20133 Milano, Italy.
    Copper Oxide-Based Photocatalysts and Photocathodes: Fundamentals and Recent Advances2021In: Molecules, ISSN 1431-5157, E-ISSN 1420-3049, Vol. 26, no 23, article id 7271Article in journal (Refereed)
  • 3.
    Busch, Michael
    Department of Physics, Chalmers University of Technology, SE-41296 Gothenburg, Sweden.
    Water oxidation: From mechanisms to limitations2018In: Current Opinion in Electrochemistry, E-ISSN 2451-9103, Vol. 9, p. 278-284Article, review/survey (Refereed)
  • 4.
    Busch, Michael
    et al.
    Department of Chemistry, Electrochemistry, University of Gothenburg, S-412 96 Gothenburg, Sweden.
    Ahlberg, E.
    Department of Chemistry, Electrochemistry, University of Gothenburg, S-412 96 Gothenburg, Sweden.
    Panas, I.
    Department of Chemistry and Biotechnology, Energy and Materials, Chalmers University of Technology, S-412 96 Gothenburg, Sweden.
    Electrocatalytic oxygen evolution from water on a Mn(iii–v) dimer model catalyst—A DFT perspective2011In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, no 33, p. 15069-15076Article in journal (Refereed)
  • 5.
    Busch, Michael
    et al.
    Department of Chemistry, Electrochemistry, University of Gothenburg, S-412 96 Gothenburg, Sweden.
    Ahlberg, E.
    Department of Chemistry, Electrochemistry, University of Gothenburg, S-412 96 Gothenburg, Sweden.
    Panas, I.
    Department of Chemistry and Biotechnology, Energy and Materials, Chalmers University of Technology, S-412 96 Gothenburg, Sweden.
    Hydroxide oxidation and peroxide formation at embedded binuclear transition metal sites; TM = Cr, Mn, Fe, Co2011In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 13, no 33, p. 15062-15062Article in journal (Refereed)
  • 6.
    Busch, Michael
    et al.
    Department of Chemistry, Electrochemistry, University of Gothenburg, S-412 96 Gothenburg, Sweden.
    Ahlberg, E.
    Department of Chemistry, Electrochemistry, University of Gothenburg, S-412 96 Gothenburg, Sweden.
    Panas, I.
    Department of Chemistry and Biotechnology, Energy and Materials, Chalmers University of Technology, S-412 96 Gothenburg, Sweden.
    Validation of binuclear descriptor for mixed transition metal oxide supported electrocatalytic water oxidation2013In: Catalysis Today, ISSN 0920-5861, E-ISSN 1873-4308, Vol. 202, p. 114-119Article in journal (Refereed)
  • 7.
    Busch, Michael
    et al.
    Institute of theoretical chemistry, Ulm University, Albert-Einstein Allee 11, 89069 Ulm, Germany; Department of chemistry and material science, School of chemical engineering, Aalto University, Kemistintie 1, 02150 Espoo, Finland.
    Ahlberg, Elisabet
    Department of Chemistry and Molecular Biology, University of Gothenburg, Kemigården 4, 41296 Gothenburg, Sweden.
    Laasonen, Kari
    Department of chemistry and material science, School of chemical engineering, Aalto University, Kemistintie 1, 02150 Espoo, Finland.
    Universal Trends between Acid Dissociation Constants in Protic and Aprotic Solvents2022In: Chemistry - A European Journal, ISSN 0947-6539, E-ISSN 1521-3765, Vol. 28, no 59, article id e202201667Article in journal (Refereed)
  • 8.
    Busch, Michael
    et al.
    Department of Chemistry and Molecular Biology, Electrochemistry, University of Gothenburg, S-412 96 Gothenburg, Sweden.
    Ahlberg, Elisabet
    Department of Chemistry and Molecular Biology, Electrochemistry, University of Gothenburg, S-412 96 Gothenburg, Sweden.
    Panas, Itai
    Department of Chemistry and Biotechnology, Energy and Materials, Chalmers University of Technology, S-412 96 Gothenburg, Sweden.
    Water Oxidation on MnOx and IrOx: Why Similar Performance?2012In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 1, p. 288-292Article in journal (Refereed)
  • 9.
    Busch, Michael
    et al.
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, Kemistintie 1, 02150 Espoo, Finland.
    Ahlberg, Ernst
    Universal Prediction AB, 42677 Gothenburg, Sweden; Department of Pharmaceutical Biosciences, Uppsala University, Husargatan 3, 75124 Uppsala, Sweden.
    Ahlberg, Elisabet
    Department of Chemistry and Molecular Biology, University of Gothenburg, Kemigården 4, 41296 Gothenburg, Sweden.
    Laasonen, Kari
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, Kemistintie 1, 02150 Espoo, Finland.
    How to Predict the pKa of Any Compound in Any Solvent2022In: ACS Omega, E-ISSN 2470-1343, Vol. 7, no 20, p. 17369-17383Article in journal (Refereed)
  • 10.
    Busch, Michael
    et al.
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
    Fabrizio, Alberto
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
    Luber, Sandra
    Department of Chemistry and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), University of Zürich, 8057 Zürich, Switzerland.
    Hutter, Jürg
    Department of Chemistry and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), University of Zürich, 8057 Zürich, Switzerland.
    Corminboeuf, Clemence
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
    Exploring the Limitation of Molecular Water Oxidation Catalysts2018In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, no 23, p. 12404-12412Article in journal (Refereed)
  • 11.
    Busch, Michael
    et al.
    Laboratory for Computational Molecular Design (LCMD) and National Center for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, 1015 Lausanne, Switzerland; Department of Physics, Technical University of Denmark, Fysikvej Building 311, DK-2800 Kongens Lyngby, Denmark.
    Halck, Niels B.
    Department of Energy Conversion and Storage, Technical University of Denmark, Frederiksborgvej 399, DK-4000 Roskilde, Denmark; Department of Physics, Technical University of Denmark, Fysikvej Building 311, DK-2800 Kongens Lyngby, Denmark.
    Kramm, Ulrike I.
    Department of Chemistry and Department of Materials, and Earth Science, Technical University of Darmstadt, Jovanka-Bontschits-Str. 2, 64287 Darmstadt, Germany.
    Siahrostami, Samira
    Department of Physics, Technical University of Denmark, Fysikvej Building 311, DK-2800 Kongens Lyngby, Denmark; Department of Chemical Engineering, Stanford University, Stanford, CA 94305, United States.
    Krtil, Petr
    J. Heyrovsky Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejskova 3, CZ-18223 Prague, Czech Republic.
    Rossmeisl, Jan
    Department of Chemistry, Nano-Science Center, University of Copenhagen, Universistetsparken 5, DK-2100 København Ø., Denmark.
    Beyond the top of the volcano? – A unified approach to electrocatalytic oxygen reduction and oxygen evolution2016In: Nano Energy, ISSN 2211-2855, E-ISSN 2211-3282, Vol. 29, p. 126-135Article in journal (Refereed)
  • 12.
    Busch, Michael
    et al.
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University Kemistintie 1, 02150 Espoo, Finland.
    Laasonen, Kari
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University Kemistintie 1, 02150 Espoo, Finland.
    Ahlberg, Elisabet
    Department of Chemistry and Molecular Biology;University of Gothenburg;41296 Gothenburg;Sweden.
    Method for the accurate prediction of electron transfer potentials using an effective absolute potential2020In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 22, no 44, p. 25833-25840Article in journal (Refereed)
  • 13.
    Busch, Michael
    et al.
    Department of Physics and Competence Centre for Catalysis, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden.
    Mehar, Vikram
    Department of Chemical Engineering, University of Florida, Gainesville, FL 32611, USA.
    Merte, Lindsay R.
    Division of Synchrotron Radiation Research, Lund University, SE-22100 Lund, Sweden.
    Shipilin, Mikhail
    Division of Synchrotron Radiation Research, Lund University, SE-22100 Lund, Sweden.
    Lundgren, Edvin
    Division of Synchrotron Radiation Research, Lund University, SE-22100 Lund, Sweden.
    Weaver, Jason F.
    Department of Chemical Engineering, University of Florida, Gainesville, FL 32611, USA.
    Grönbeck, Henrik
    Adsorption of NO on Fe3O4(111)2018In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 693, p. 84-87Article in journal (Refereed)
  • 14.
    Busch, Michael
    et al.
    Nouryon, Färjevägen 1, SE-445 80 Bohus, Sweden; Institute of Theoretical Chemistry, Ulm University, Ulm, Germany.
    Simic, Nina
    Nouryon, Färjevägen 1, SE-445 80 Bohus, Sweden.
    Ahlberg, Elisabet
    University of Gothenburg, Department of Chemistry and Molecular Biology, SE-412 96 Gothenburg, Sweden.
    Exploring the Mechanism of Cr(VI) Catalyzed Hypochlorous Acid Decomposition2022In: ChemCatChem, ISSN 1867-3880, E-ISSN 1867-3899, Vol. 14, no 15Article in journal (Refereed)
  • 15.
    Busch, Michael
    et al.
    Nouryon, Färjevägen 1, SE-445 80 Bohus, Sweden.
    Simic, Nina
    Nouryon, Färjevägen 1, SE-445 80 Bohus, Sweden.
    Ahlberg, Elisabet
    University of Gothenburg, Department of Chemistry and Molecular Biology, SE-412 96 Gothenburg, Sweden.
    Exploring the mechanism of hypochlorous acid decomposition in aqueous solutions2019In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 21, no 35, p. 19342-19348Article in journal (Refereed)
  • 16.
    Busch, Michael
    et al.
    Institute of Theoretical Chemistry, Ulm University, Oberberghof 7, 89081 Ulm, Germany.
    Sotoudeh, Mohsen
    Institute of Theoretical Chemistry, Ulm University, Oberberghof 7, 89081 Ulm, Germany.
    The role of exact exchange on the structure of water dimer radical cation: Hydrogen bond vs hemibond2023In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 159, no 3, article id 034303Article in journal (Refereed)
  • 17.
    Busch, Michael
    et al.
    Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden.
    Wang, Richard Baochang
    Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden.
    Hellman, Anders
    Department of Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden.
    Rossmeisl, Jan
    Departmentof Chemistry, Copenhagen University, DK-2100 Copenhagen, Denmark.
    Grönbeck, Henrik
    Departmentof Physics, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden.
    The Influence of Inert Ions on the Reactivity of Manganese Oxides2017In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, no 1, p. 216-226Article in journal (Refereed)
  • 18.
    Busch, Michael
    et al.
    Institute of Theoretical Chemistry, Ulm University, Albert-Einstein-Allee 11, D-89081 Ulm, Germany.
    Wildlock, Mats
    Nouryon, Färjevägen 1, SE-445 80 Bohus, Sweden.
    Simic, Nina
    Nouryon, Färjevägen 1, SE-445 80 Bohus, Sweden.
    Ahlberg, Elisabet
    Department of Chemistry and Molecular Biology, University of Gothenburg, Kemigården 4, 41296 Gothenburg, Sweden.
    Can We Replace Cr(VI) as a Homogeneous Catalyst in the Chlorate Process?2022In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 126, no 24, p. 10061-10072Article in journal (Refereed)
  • 19.
    Busch, Michael
    et al.
    Laboratory for Computational Molecular Design and National Center for Computational Design and Discovery of Novel Materials(MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland;Department of Physics, Chalmers University ofTechnology, Fysikgränd 3, SE-412 96 Göteborg, Sweden .
    Wodrich, Matthew D.
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale deLausanne (EPFL), 1015 Lausanne, Switzerland.
    Corminboeuf, Clémence
    Laboratory for Computational Molecular Design and National Center for Computational Design and Discovery of Novel Materials(MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland; Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale deLausanne (EPFL), 1015 Lausanne, Switzerland.
    A Generalized Picture of C−C Cross-Coupling2017In: ACS Catalysis, E-ISSN 2155-5435, Vol. 7, no 9, p. 5643-5653Article in journal (Refereed)
  • 20.
    Busch, Michael
    et al.
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
    Wodrich, Matthew D.
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
    Corminboeuf, Clémence
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
    Improving the Thermodynamic Profiles of Prospective Suzuki–Miyaura Cross‐Coupling Catalysts by Altering the Electrophilic Coupling Component2018In: ChemCatChem, ISSN 1867-3880, E-ISSN 1867-3899, Vol. 10, no 7, p. 1592-1597Article in journal (Refereed)
  • 21.
    Busch, Michael
    et al.
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
    Wodrich, Matthew D.
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
    Corminboeuf, Clémence
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
    Linear scaling relationships and volcano plots in homogeneous catalysis – revisiting the Suzuki reaction2015In: Chemical Science, ISSN 2041-6520, E-ISSN 2041-6539, Vol. 6, no 12, p. 6754-6761Article in journal (Refereed)
  • 22.
    Frydendal, Rasmus
    et al.
    Center for Individual Nanoparticle Functionality, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
    Busch, Michael
    Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.
    Halck, Niels B.
    Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.
    Paoli, Elisa A.
    Center for Individual Nanoparticle Functionality, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
    Krtil, Petr
    Department of Electrocatalysis, J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejškova 3, 18223 Prague, Czech Republic.
    Chorkendorff, Ib
    Center for Individual Nanoparticle Functionality, Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark.
    Rossmeisl, Jan
    Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark.
    Enhancing Activity for the Oxygen Evolution Reaction: The Beneficial Interaction of Gold with Manganese and Cobalt Oxides2015In: ChemCatChem, ISSN 1867-3880, E-ISSN 1867-3899, Vol. 7, no 1, p. 149-154Article in journal (Refereed)
  • 23.
    Hashemi, Arsalan
    et al.
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, 02150 Espoo, Finland.
    Khakpour, Reza
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, 02150 Espoo, Finland.
    Mahdian, Amir
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, 02150 Espoo, Finland.
    Busch, Michael
    Institute of Theoretical Chemistry, Ulm University, Albert-Einstein Allee 11, 89069 Ulm, Germany.
    Peljo, Pekka
    Research Group of Battery Materials and Technologies, Department of Mechanical and Materials Engineering, Faculty of Technology, University of Turku, 20014 Turun Yliopisto, Finland.
    Laasonen, Kari
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, 02150 Espoo, Finland.
    Density functional theory and machine learning for electrochemical square-scheme prediction: an application to quinone-type molecules relevant to redox flow batteries2023In: Digital Discovery, E-ISSN 2635-098X, Vol. 2, no 5, p. 1565-1576Article in journal (Refereed)
  • 24.
    Hedenstedt, Kristoffer
    et al.
    AkzoNobel Pulp and Performance Chemicals, SE-445 80, Bohus, Sweden; Department of Chemistry and Molecular Biology, University of Gothenburg, Kemigården 4, SE-412 96, Gothenburg, Sweden.
    Gomes, Adriano S. O.
    AkzoNobel Pulp and Performance Chemicals, SE-445 80, Bohus, Sweden; Department of Chemistry and Molecular Biology, University of Gothenburg, Kemigården 4, SE-412 96, Gothenburg, Sweden.
    Busch, Michael
    Department of Chemistry and Molecular Biology, University of Gothenburg, Kemigården 4, SE-412 96, Gothenburg, Sweden.
    Ahlberg, Elisabet
    Department of Chemistry and Molecular Biology, University of Gothenburg, Kemigården 4, SE-412 96, Gothenburg, Sweden.
    Study of Hypochlorite Reduction Related to the Sodium Chlorate Process2016In: Electrocatalysis, ISSN 1868-2529, E-ISSN 1868-5994, Vol. 7, no 4, p. 326-335Article in journal (Refereed)
  • 25.
    Hossain, M. Noor
    et al.
    Department of Chemistry and Materials Science, Aalto University School of Chemical Engineering, P.O. Box 16100, EspooFI-00076 AALTO, Finland.
    Khakpour, Reza
    Department of Chemistry and Materials Science, Aalto University School of Chemical Engineering, P.O. Box 16100, EspooFI-00076 AALTO, Finland.
    Busch, Michael
    Department of Chemistry and Materials Science, Aalto University School of Chemical Engineering, P.O. Box 16100, EspooFI-00076 AALTO, Finland.
    Suominen, Milla
    Department of Chemistry and Materials Science, Aalto University School of Chemical Engineering, P.O. Box 16100, EspooFI-00076 AALTO, Finland.
    Laasonen, Kari
    Department of Chemistry and Materials Science, Aalto University School of Chemical Engineering, P.O. Box 16100, EspooFI-00076 AALTO, Finland.
    Kallio, Tanja
    Department of Chemistry and Materials Science, Aalto University School of Chemical Engineering, P.O. Box 16100, EspooFI-00076 AALTO, Finland.
    Temperature-Controlled Syngas Production via Electrochemical CO2 Reduction on a CoTPP/MWCNT Composite in a Flow Cell2022In: ACS Applied Energy Materials, E-ISSN 2574-0962, Vol. 6, no 1, p. 267-277Article in journal (Refereed)
  • 26.
    Jirkovský, Jakub S.
    et al.
    J. Heyrovsky Institute of Physical Chemistry, Dolejškova 3, Prague, Czech Republic; Department of Chemistry, University of Gothenburg, Kemigården 4, S-412 96 Gothenburg, Sweden.
    Busch, Michael
    Department of Chemistry, University of Gothenburg, Kemigården 4, S-412 96 Gothenburg, Sweden.
    Ahlberg, Elisabet
    Department of Chemistry, University of Gothenburg, Kemigården 4, S-412 96 Gothenburg, Sweden.
    Panas, Itai
    Department of Chemistry and Biotechnology, Chalmers University of Technology, S-412 96 Gothenburg, Sweden.
    Krtil, Petr
    J. Heyrovsky Institute of Physical Chemistry, Dolejškova 3, Prague, Czech Republic.
    Switching on the Electrocatalytic Ethene Epoxidation on Nanocrystalline RuO22011In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 133, no 15, p. 5882-5892Article in journal (Refereed)
  • 27.
    Keller, Florian
    et al.
    Institute of Theoretical Chemistry, Ulm University, Oberberghof 7, 89081 Ulm, Germany.
    Döhn, Johannes
    Institute of Theoretical Chemistry, Ulm University, Oberberghof 7, 89081 Ulm, Germany.
    Groß, Axel
    Institute of Theoretical Chemistry, Ulm University, Oberberghof 7, 89081 Ulm, Germany.
    Busch, Michael
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Institute of Theoretical Chemistry, Ulm University, Oberberghof 7, 89081 Ulm, Germany; Wallenberg Initiative Materials Science for Sustainability (WISE), Luleå University of Technology, 971 87 Luleå, Sweden.
    Exploring the Mechanism of the Electrochemical Polymerization of CO2 to Hard Carbon over CeO2(110)2024In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 128, no 15, p. 6280-6293Article in journal (Refereed)
    Abstract [en]

    Conversion of CO2 to hard carbon is an interesting technology for the removal of carbon dioxide from the atmosphere. Recently, it was shown that CeO2 can selectively catalyze this reaction, but we still lack information regarding the reaction mechanism. Using density functional theory modeling, we explore possible reaction mechanisms that allow for the polymerization of CO2. According to our computations, the reaction is initialized by the adsorption of CO2 in an oxygen vacancy. Owing to the rich defect chemistry of ceria, a large number of suitable sites are available at the surface. C–C bond formation is achieved through an aldol condensation-type mechanism which comprises the electrochemical elimination of water to form a carbene. This carbene then performs a nucleophilic attack on CO2. The reaction mechanism possesses significant similarities to the corresponding reactions in synthetic organic chemistry. Since the mechanism is completely generic, it allows for all relevant steps of the formation of hard carbon like chain growth, chain linkage, and the formation of side chains or aromatic rings. Surprisingly, ceria mainly serves as an anchor for CO2 in an oxygen vacancy, while all other subsequent reaction steps are almost completely independent from the catalyst. These insights are important for the development of novel catalysts for CO2 reduction and may also lead to new reactions for the electrosynthesis of organic molecules. 

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  • 28.
    Khakpour, Reza
    et al.
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, 02150 Espoo, Finland.
    Farshadfar, Kaveh
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, 02150 Espoo, Finland.
    Dong, Si-Thanh
    Synchrotron SOLEIL, Route Departementale 128, l’Orme des Merisiers, 91190 Saint-Aubin, France.
    Lassalle-Kaiser, Benedikt
    Synchrotron SOLEIL, Route Departementale 128, l’Orme des Merisiers, 91190 Saint-Aubin, France.
    Laasonen, Kari
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, 02150 Espoo, Finland.
    Busch, Michael
    Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Wallenberg Initiative Materials Science for Sustainability (WISE), Luleå University of Technology, 971 87 Luleå, Sweden.
    Mechanism of CO2 Electroreduction to Multicarbon Products over Iron Phthalocyanine Single-Atom Catalysts2024In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 128, no 14, p. 5867-5877Article in journal (Refereed)
    Abstract [en]

    Carbon dioxide reduction reaction (CO2RR) is a promising method for converting CO2 into value-added products. CO2RR over single-atom catalysts (SACs) is widely known to result in chemical compounds such as carbon monoxide and formic acid that contain only one carbon atom (C1). Indeed, at least two active sites are commonly believed to be required for C–C coupling to synthesize compounds, such as ethanol and propylene (C2+), from CO2. However, experimental evidence suggests that iron phthalocyanine (PcFe), which possesses only a single metal center, can produce a trace amount of C2+ products. To the best of our knowledge, the mechanism by which C2+ products are formed over a SAC such as PcFe is still unknown. Using density functional theory (DFT), we analyzed the mechanism of the CO2RR to C1 and C2+ products over PcFe. Due to the high concentration of bicarbonate at pH 7, CO2RR competes with HCO3– reduction. Our computations indicate that bicarbonate reduction is significantly more favorable. However, the rate of this reaction is influenced by the H3O+ concentration. For the formation of C2+ products, our computations reveal that C–C coupling proceeds through the reaction between in situ-formed CO and PcFe(“0”)–CH2 or PcFe(“-I”)–CH2 intermediates. This reaction step is highly exergonic and requires only low activation energies of 0.44 and 0.24 eV for PcFe(“0”)–CH2 and PcFe(“-I”)–CH2. The DFT results, in line with experimental evidence, suggest that C2+ compounds are produced over PcFe at low potentials whereas CH4 is still the main post-CO product. 

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  • 29.
    Khakpour, Reza
    et al.
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University Kemistintie 1, Espoo, 02150, Finland.
    Laasonen, Kari
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University Kemistintie 1, Espoo, 02150, Finland.
    Busch, Michael
    Institute for Theoretical Chemistry, Ulm University Albert-Einstein-Allee 11, Ulm, 89069, Germany.
    Selectivity of CO2, carbonic acid and bicarbonate electroreduction over Iron-porphyrin catalyst: A DFT study2023In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 442, article id 141784Article in journal (Refereed)
  • 30.
    Khakpour, Reza
    et al.
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, Kemistintie 1, 02150 Espoo, Finland.
    Lindberg, Daniel
    Department of Chemical and Metallurgical Engineering, School of Chemical Engineering, Aalto University, Kemistintie 1, 02150 Espoo, Finland.
    Laasonen, Kari
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, Kemistintie 1, 02150 Espoo, Finland.
    Busch, Michael
    Institute of Theoretical Chemistry Ulm University Albert-Einstein-Allee 11 89069 Ulm Germany.
    CO2 or Carbonates – What is the Active Species in Electrochemical CO2 Reduction over Fe-Porphyrin?2023In: ChemCatChem, ISSN 1867-3880, E-ISSN 1867-3899, Vol. 15, no 6, article id e202201671Article in journal (Refereed)
  • 31.
    Lehtimäki, Matti
    et al.
    J Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague, Czech Republic.
    Hoffmannová, Hana
    J Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague, Czech Republic.
    Boytsova, Olga
    J Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague, Czech Republic.
    Bastl, Zdeněk
    J Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague, Czech Republic.
    Busch, Michael
    Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, Building 307, 2800 Kgs. Lyngby, Denmark.
    Halck, Niels Bendtsen
    Center for Atomic-Scale Materials Design, Department of Physics, Technical University of Denmark, Building 307, 2800 Kgs. Lyngby, Denmark.
    Rossmeisl, Jan
    Nanoscience Center, Department of Chemistry, University Copenhagen, Universitetsparken 5, 2100 København Ø, Denmark.
    Krtil, Petr
    J Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, v.v.i., Dolejškova 3, 18223 Prague, Czech Republic.
    Targeted design of α-MnO2 based catalysts for oxygen reduction2016In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 191, p. 452-461Article in journal (Refereed)
  • 32.
    Liu, Bowen
    et al.
    State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, People’s Republic of China.
    Feng, Ruohan
    State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, People’s Republic of China.
    Busch, Michael
    State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, People’s Republic of China.
    Wang, Sihong
    State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, People’s Republic of China.
    Wu, Haofei
    State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, People’s Republic of China.
    Liu, Pan
    State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, People’s Republic of China.
    Gu, Jiajun
    State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, People’s Republic of China.
    Bahadoran, Ashkan
    State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, People’s Republic of China.
    Matsumura, Daiju
    Materials Sciences Research Center, Japan Atomic Energy Agency, SPring-8, 1-1-1 Kouto, Sayo, Hyogo 679-5148, Japan.
    Tsuji, Takuya
    Materials Sciences Research Center, Japan Atomic Energy Agency, SPring-8, 1-1-1 Kouto, Sayo, Hyogo 679-5148, Japan.
    Zhang, Di
    State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, People’s Republic of China.
    Song, Fang
    State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, People’s Republic of China.
    Liu, Qinglei
    State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, People’s Republic of China.
    Synergistic Hybrid Electrocatalysts of Platinum Alloy and Single-Atom Platinum for an Efficient and Durable Oxygen Reduction Reaction2022In: ACS Nano, ISSN 1936-0851, E-ISSN 1936-086X, Vol. 16, no 9, p. 14121-14133Article in journal (Refereed)
  • 33.
    Sellin, Annicka
    et al.
    Nouryon, R& D Renewable Fibers, Färjevägen 1, SE-445 80 Bohus, Sweden.
    Busch, Michael
    Ulm University, Institute of Theoretical Chemistry, 89069 Ulm, Germany.
    Wildlock, Mats
    Nouryon, R& D Renewable Fibers, Färjevägen 1, SE-445 80 Bohus, Sweden.
    Ahlberg, Elisabet
    University of Gothenburg, Department of Chemistry and Molecular Biology, SE-412 96 Gothenburg, Sweden.
    Simic, Nina
    Nouryon, R& D Renewable Fibers, Färjevägen 1, SE-445 80 Bohus, Sweden.
    Can Telluric Acid Replace Chromate as a Homogeneous Catalyst in the Chlorate Process?2023In: ChemElectroChem, E-ISSN 2196-0216, Vol. 10, no 22Article in journal (Refereed)
  • 34.
    Song, Fang
    et al.
    Laboratory of Inorganic Synthesis and Catalysis, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), EPFL−ISIC−LSCI, BCH 3305, Lausanne CH 1015, Switzerland; State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai 200240, China.
    Busch, Michael
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne CH 1015, Switzerland.
    Lassalle-Kaiser, Benedikt
    Synchrotron SOLEIL, L’Orme des Merisiers, Saint-Aubin, 91191 Gif-sur-Yvette, France.
    Hsu, Chia-Shuo
    Department of Chemistry, National Taiwan University, Taipei 10617, Taiwan.
    Petkucheva, Elitsa
    Laboratory of Inorganic Synthesis and Catalysis, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), EPFL−ISIC−LSCI, BCH 3305, Lausanne CH 1015, Switzerland; Department of PEM Hydrogen Systems, Acad. E. Budevski Institute of Electrochemistry and Energy Systems (IEES), Acad. G. Bonchev Str. Bl.10, Sofia 1113, Bulgaria.
    Bensimon, Michaël
    General Environmental Laboratory, Institute of Environmental Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne 1015, Switzerland.
    Chen, Hao Ming
    Department of Chemistry, National Taiwan University, Taipei 10617, Taiwan.
    Corminboeuf, Clemence
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne CH 1015, Switzerland.
    Hu, Xile
    Laboratory of Inorganic Synthesis and Catalysis, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), EPFL−ISIC−LSCI, BCH 3305, Lausanne CH 1015, Switzerland.
    An Unconventional Iron Nickel Catalyst for the Oxygen Evolution Reaction2019In: ACS Central Science, ISSN 2374-7943, Vol. 5, no 3, p. 558-568Article in journal (Refereed)
  • 35.
    Sotoudeh, Mohsen
    et al.
    Department for Theoretical Chemistry, Ulm University, Albert-Einstein Allee 11, Ulm, 89069, Germany.
    Laasonen, Kari
    Department of Chemistry and Material Science, School of Chemical Engineering, Aalto University, Kemistintie 1, Espoo, 02150, Finland.
    Busch, Michael
    Department for Theoretical Chemistry, Ulm University, Albert-Einstein Allee 11, Ulm, 89069, Germany.
    Benchmarking the computed proton solvation energy and absolute potential in non-aqueous solvents2023In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 443, article id 141785Article in journal (Refereed)
  • 36.
    Steegstra, Patrick
    et al.
    Department of Chemistry and Molecular Biology, University of Gothenburg, SE-41296 Gothenburg, Sweden.
    Busch, Michael
    Department of Chemistry and Molecular Biology, University of Gothenburg, SE-41296 Gothenburg, Sweden.
    Panas, Itai
    Department of Chemistry and Biotechnology, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden.
    Ahlberg, Elisabet
    Department of Chemistry and Biotechnology, Chalmers University of Technology, SE-412 96 Gothenburg, Sweden.
    Revisiting the Redox Properties of Hydrous Iridium Oxide Films in the Context of Oxygen Evolution2013In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 117, no 40, p. 20975-20981Article in journal (Refereed)
  • 37.
    Valter, Mikael
    et al.
    Department of Physics and Competence Centre for Catalysis, Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
    Busch, Michael
    Department of Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
    Wickman, Björn
    Department of Physics, Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
    Grönbeck, Henrik
    Department of Physics and Competence Centre for Catalysis, Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
    Baltrusaitis, Jonas
    Department of Chemical and Biomolecular Engineering, Lehigh University, B336 Iacocca Hall, 111 Research Drive, Bethlehem, Pennsylvania 18015, United States.
    Hellman, Anders
    Department of Physics and Competence Centre for Catalysis, Chalmers University of Technology, SE-412 96 Göteborg, Sweden.
    Electrooxidation of Glycerol on Gold in Acidic Medium: A Combined Experimental and DFT Study2018In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, no 19, p. 10489-10494Article in journal (Refereed)
  • 38.
    Vandichel, Matthias
    et al.
    Department of chemistry and material science School of chemical engineering, Aalto University Kemistintie 1, 02150 Espoo, Finland; Department of Chemical Sciences and Bernal Institute, University of Limerick, Limerick, Ireland; Department of applied physics, Aalto University Otakaari 1, 02150 Espoo, Finland.
    Busch, Michael
    Department of chemistry and material science School of chemical engineering, Aalto University Kemistintie 1, 02150 Espoo, Finland.
    Laasonen, Kari
    Department of chemistry and material science School of chemical engineering Aalto University Kemistintie 1 02150 Espoo Finland.
    Oxygen Evolution on Metal-oxy-hydroxides: Beneficial Role of Mixing Fe, Co, Ni Explained via Bifunctional Edge/acceptor Route2020In: ChemCatChem, ISSN 1867-3880, E-ISSN 1867-3899, Vol. 12, no 5, p. 1436-1442Article in journal (Refereed)
  • 39.
    Wiberg, Cedrik
    et al.
    Department of Chemistry and Chemical Engineering, Chalmers University of Technology, 412 96 Gothenburg, Sweden.
    Busch, Michael
    Department of Chemistry and Materials Science, Aalto University, 000 76 Aalto, Finland.
    Evenäs, Lars
    Department of Chemistry and Chemical Engineering, Chalmers University of Technology, 412 96 Gothenburg, Sweden.
    Ahlberg, Elisabet
    Department of Chemistry and Molecular Biology, Gothenburg University, 412 96 Gothenburg, Sweden.
    The electrochemical response of core-functionalized naphthalene Diimides (NDI) – a combined computational and experimental investigation2021In: Electrochimica Acta, ISSN 0013-4686, E-ISSN 1873-3859, Vol. 367, article id 137480Article in journal (Refereed)
  • 40.
    Wodrich, Matthew D.
    et al.
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.
    Busch, Michael
    Laboratory for Computational Molecular Design (LCMD) and National Center for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, Station 12, 1015 Lausanne, Switzerland.
    Corminboeuf, Clémence
    Laboratory for Computational Molecular Design;Institute of Chemical Sciences and Engineering;Ecole Polytechnique Fédérale de Lausanne (EPFL);CH-1015 Lausanne;Switzerland.
    Accessing and predicting the kinetic profiles of homogeneous catalysts from volcano plots2016In: Chemical Science, ISSN 2041-6520, E-ISSN 2041-6539, no 7, p. 5723-5735Article in journal (Refereed)
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  • 41.
    Wodrich, Matthew D.
    et al.
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.
    Busch, Michael
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.
    Corminboeuf, Clémence
    Laboratory for Computational Molecular Design Institute of Chemical Sciences and Engineering Ecole Polytechnique Fédérale de Lausanne (EPFL) 1015 Lausanne Switzerland;National Centre for Computational Design and Discovery of Novel Materials (MARVEL) Ecole Polytechnique Fédérale de Lausanne (EPFL) 1015 Lausanne Switzerland.
    Expedited Screening of Active and Regioselective Catalysts for the Hydroformylation Reaction2018In: Helvetica Chimica Acta, ISSN 0018-019X, E-ISSN 1522-2675, Vol. 101, no 9Article in journal (Refereed)
  • 42.
    Wodrich, Matthew D.
    et al.
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.
    Sawatlon, Boodsarin
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.
    Busch, Michael
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland; Department of Chemistry and Materials Science, School of Chemical Engineering, Aalto University, Kemistintie 1, 02150 Espoo, Finland.
    Corminboeuf, Clemence
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland;National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne (EPFL), 1015 Lausanne, Switzerland.
    The Genesis of Molecular Volcano Plots2021In: Accounts of Chemical Research, ISSN 0001-4842, E-ISSN 1520-4898, Vol. 54, no 5, p. 1107-1117Article in journal (Refereed)
  • 43.
    Wodrich, Matthew D.
    et al.
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
    Sawatlon, Boodsarin
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
    Busch, Michael
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
    Corminboeuf, Clémence
    Laboratory for Computational Molecular Design, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland; National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland.
    On the Generality of Molecular Volcano Plots2018In: ChemCatChem, ISSN 1867-3880, E-ISSN 1867-3899, Vol. 10, no 7, p. 1586-1591Article in journal (Refereed)
  • 44.
    Younus, Hussein A.
    et al.
    State Key Laboratory of Advanced Technology for Materials, Synthesis and Processing, Wuhan University of Technology, Wuhan, 430070 P.R. China; School of Resources and Environmental Engineering, Wuhan University of Technology, Wuhan, 430070 P.R. China; National Research Tomsk Polytechnic University, Lenin Avenue 30, Tomsk, 634050 Russia; Chemistry Department, Faculty of Science, Fayoum University, Fayoum, 36514 Egypt.
    Ahmad, Nazir
    State Key Laboratory of Advanced Technology for Materials, Synthesis and Processing, Wuhan University of Technology, Wuhan, 430070 P.R. China; School of Resources and Environmental Engineering, Wuhan University of Technology, Wuhan, 430070 P.R. China; National Research Tomsk Polytechnic University, Lenin Avenue 30, Tomsk, 634050 Russia.
    Chughtai, Adeel H.
    State Key Laboratory of Advanced Technology for Materials, Synthesis and Processing, Wuhan University of Technology, Wuhan, 430070 P.R. China.
    Vandichel, Matthias
    Center for Molecular Modeling, Ghent University, Technology Park 903, 9052 Zwijnaarde, Belgium Department of Physics and Competence Center for Catalysis, Chalmers University of Technology, Fysikgränd 3, Göteborg, Sweden.
    Busch, Michael
    Department of Physics and Competence Center for Catalysis, Chalmers University of Technology, Fysikgränd 3, Göteborg, Sweden.
    Van Hecke, Kristof
    Department of Inorganic and Physical Chemistry, Laboratory of Organometallic Chemistry and Catalysis, Ghent University, Krijgslaan 281 (S-3), 9000 Ghent, Belgium.
    Yusubov, Mekhman
    National Research Tomsk Polytechnic University, Lenin Avenue 30, Tomsk, 634050 Russia.
    Song, Shaoxian
    School of Resources and Environmental Engineering, Wuhan University of Technology, Wuhan, 430070 P.R. China.
    Verpoort, Francis
    State Key Laboratory of Advanced Technology for Materials, Synthesis and Processing, Wuhan University of Technology, Wuhan, 430070 P.R. China; School of Resources and Environmental Engineering, Wuhan University of Technology, Wuhan, 430070 P.R. China; National Research Tomsk Polytechnic University, Lenin Avenue 30, Tomsk, 634050 Russia; Department of Inorganic and Physical Chemistry, Laboratory of Organometallic Chemistry and Catalysis, Ghent University, Krijgslaan 281 (S-3), 9000 Ghent, Belgium.
    A Robust Molecular Catalyst Generated In Situ for Photo‐ and Electrochemical Water Oxidation2017In: ChemSusChem, ISSN 1864-5631, E-ISSN 1864-564X, Vol. 10, no 5, p. 862-875Article in journal (Refereed)
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