January 10, 2011 article Open access Density functional theory in surface chemistry and catalysis Proceedings of the National Academy of Sciences DOI: 10.1073/pnas.1006652108 Full text (OA) OpenAlex Authors 0 Author list not loaded yet. Cited by 12 stored of 2,645 Search Sort Most cited Newest Oldest Patent citations Title Any typearticle review book-chapter conference-paper preprint dissertation book dataset other Any fieldAgricultural and Biological Sciences Arts and Humanities Biochemistry, Genetics and Molecular Biology Business, Management and Accounting Chemical Engineering Chemistry Computer Science Decision Sciences Dentistry Earth and Planetary Sciences Economics, Econometrics and Finance Energy Engineering Environmental Science Health Professions Immunology and Microbiology Materials Science Mathematics Medicine Neuroscience Nursing Pharmacology, Toxicology and Pharmaceutics Physics and Astronomy Psychology Social Sciences Veterinary Open access Towards the design of artificial sensing materials via quantum-informed explainable AI 2026 Journal of Cheminformatics article Materials Science Machine Learning in Materials Science Open access 2 citations Grand Challenges and Opportunities in Stimulated Dynamic and Resonant Catalysis 2026 ACS Catalysis article Physics and Astronomy Laser-Matter Interactions and Applications Open access 7 citations Redox chemistry meets semiconductor defect physics 2025 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access 2 citations Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces 2024 Chemical Science article Physics and Astronomy Advanced Chemical Physics Studies Open access 15 citations The electrocatalytic activity for the hydrogen evolution reaction on alloys is determined by element-specific adsorption sites rather than d-band properties 2024 Physical Chemistry Chemical Physics article Energy Electrocatalysts for Energy Conversion Open access 21 citations 2023 Roadmap on molecular modelling of electrochemical energy materials 2023 Journal of Physics Energy article Materials Science Machine Learning in Materials Science Open access 40 citations SBH17: Benchmark Database of Barrier Heights for Dissociative Chemisorption on Transition Metal Surfaces 2022 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access 39 citations Elucidating the Initial Oxidation of Pt(111) Using Large-Scale Atomistic Thermodynamics: A ReaxFF Study 2022 The Journal of Physical Chemistry C article Materials Science Catalytic Processes in Materials Science Open access 8 citations Enhancing the connection between computation and experiments in electrocatalysis 2022 Nature Catalysis article Energy Electrocatalysts for Energy Conversion Open access 122 citations A simple method to calculate solution-phase free energies of charged species in computational electrocatalysis 2021 Journal of Physics Condensed Matter article Energy Electrocatalysts for Energy Conversion Open access 16 citations Computational approaches to dissociative chemisorption on metals: towards chemical accuracy 2021 Physical Chemistry Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access 96 citations Electrooxidation of C4 Polyols on Platinum Single-Crystals: A Computational and Electrochemical Study 2020 The Journal of Physical Chemistry C article Energy Electrocatalysts for Energy Conversion Open access 18 citations 12 results References 0