February 19, 2026 article Open access DFT-Based Multiscale Modeling of Heterogeneous (Electro)Catalytic Reactions ACS Catalysis DOI: 10.1021/acscatal.5c07967 Full text (OA) OpenAlex Authors 0 Author list not loaded yet. Cited by 0 stored of 12 References 6 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 Enhancing the connection between computation and experiments in electrocatalysis 2022 Nature Catalysis article Energy Electrocatalysts for Energy Conversion Open access 122 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 Properties of the Pt(111)/electrolyte electrochemical interface studied with a hybrid DFT–solvation approach 2021 Journal of Physics Condensed Matter article Physics and Astronomy Advanced Chemical Physics Studies Open access 33 citations The Intricacies of Computational Electrochemistry 2025 ACS Energy Letters article Physics and Astronomy Advanced Chemical Physics Studies Open access 29 citations Variants of Surface Charges and Capacitances in Electrocatalysis: Insights from Density-Potential Functional Theory Embedded with an Implicit Chemisorption Model 2024 PRX Energy article Energy Electrocatalysts for Energy Conversion Open access 19 citations Variational functional in local density approximation for coulombic electrolyte correlations in the electric double layer 2025 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access 8 citations 6 results