March 21, 2017 article Open access The atomic simulation environment—a Python library for working with atoms Journal of Physics Condensed Matter DOI: 10.1088/1361-648x/aa680e Full text (OA) OpenAlex Authors 0 Author list not loaded yet. Cited by 56 stored of 4,748 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 Entropy Effects on Reactive Processes at Metal-Solvent Interfaces 2024 The Journal of Physical Chemistry C article Energy Electrocatalysts for Energy Conversion Open access 10 citations Predicting yield stress in a nano-precipitate strengthened austenitic steel by integrating multi length-scale simulations and experiments 2024 Acta Materialia article Engineering Microstructure and Mechanical Properties of Steels Open access 12 citations CREST—A program for the exploration of low-energy molecular chemical space 2024 The Journal of Chemical Physics article Physics and Astronomy Advanced Chemical Physics Studies Open access cited by 2 patents 573 citations Machine Learning Isotropic g Values of Radical Polymers 2024 Journal of Chemical Theory and Computation article Materials Science Machine Learning in Materials Science Open access 5 citations Constructing Mixed Density Functionals for Describing Dissociative Chemisorption on Metal Surfaces: Basic Principles 2023 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies Open access 9 citations Free energies at QM accuracy from force fields via multimap targeted estimation 2023 Proceedings of the National Academy of Sciences article Computer Science Computational Drug Discovery Methods Open access 19 citations Rationalizing the mechanism of ethanol dehydrogenation on Pt/C 2023 Surface Science article Materials Science Catalytic Processes in Materials Science 3 citations Atomic-level insights into single-layer Co-promoted MoS2 clusters supported on a rutile TiO2(110) model oxide support 2023 Surface Science article Materials Science 2D Materials and Applications Open access 1 citations Stay Hydrated! Impact of Solvation Phenomena on the CO2 Reduction Reaction at Pb(100) and Ag(100) surfaces 2023 ChemSusChem article Energy CO2 Reduction Techniques and Catalysts Open access 7 citations Embedded Localized Molecular-Orbital Representations for Periodic Wave Functions 2023 The Journal of Physical Chemistry A article Physics and Astronomy Advanced Chemical Physics Studies 10 citations Floating in Space: How to Treat the Weak Interaction between CO Molecules in Interstellar Ices 2023 ACS Earth and Space Chemistry article Physics and Astronomy Astrophysics and Star Formation Studies Open access 13 citations Multimap targeted free energy estimation 2023 arXiv (Cornell University) preprint Computer Science Computational Drug Discovery Methods Open access 3 citations Fundamentals of energy storage from first principles simulations: Challenges and opportunities 2023 Frontiers in Energy Research article Physics and Astronomy Advanced Chemical Physics Studies Open access 8 citations Atomic-Level Insights into Single-Layer Co-Promoted Mos2 Slabs Supported on a Rutile Tio2(110) Model Oxide Support 2023 SSRN Electronic Journal preprint Materials Science 2D Materials and Applications Open access 0 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 New Insights into the Volume Isotope Effect of Ice Ih from Polarizable Many-Body Potentials 2022 The Journal of Physical Chemistry Letters article Physics and Astronomy Advanced Chemical Physics Studies Open access 4 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 Transferable Potential Function for Flexible H2O Molecules Based on the Single-Center Multipole Expansion 2022 Journal of Chemical Theory and Computation article Physics and Astronomy Advanced Chemical Physics Studies Open access 7 citations Graphene at Liquid Copper Catalysts: Atomic‐Scale Agreement of Experimental and First‐Principles Adsorption Height 2022 Advanced Science article Materials Science Graphene research and applications Open access 23 citations Adsorption of Polycyclic Aromatic Hydrocarbons and C60 onto Forsterite: C–H Bond Activation by the Schottky Vacancy 2022 ACS Earth and Space Chemistry article Physics and Astronomy Advanced Chemical Physics Studies Open access 11 citations 21–40 of 56 ← Previous Page 2 / 3 Next → References 0