| The atomic simulation environment—a Python library for working with atoms AH Larsen, JJ Mortensen, J Blomqvist, IE Castelli, R Christensen, ... Journal of Physics: Condensed Matter 29 (27), 273002, 2017 | 3725 | 2017 |
| Genetic algorithms for computational materials discovery accelerated by machine learning PC Jennings, S Lysgaard, JS Hummelshøj, T Vegge, T Bligaard NPJ Computational Materials 5 (1), 46, 2019 | 196 | 2019 |
| A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO 2 reduction S Lysgaard, JSG Mýrdal, HA Hansen, T Vegge Physical Chemistry Chemical Physics 17 (42), 28270-28276, 2015 | 80 | 2015 |
| Resolving the stability and structure of strontium chloride amines from equilibrium pressures, XRD and DFT S Lysgaard, AL Ammitzbøll, RE Johnsen, P Norby, UJ Quaade, T Vegge International journal of hydrogen energy 37 (24), 18927-18936, 2012 | 54 | 2012 |
| Genetic algorithm procreation operators for alloy nanoparticle catalysts S Lysgaard, DD Landis, T Bligaard, T Vegge Topics in Catalysis 57, 33-39, 2014 | 40 | 2014 |
| Vertical charge-carrier transport in Si nanocrystal/SiO2 multilayer structures V Osinniy, S Lysgaard, V Kolkovsky, V Pankratov, AN Larsen Nanotechnology 20 (19), 195201, 2009 | 37 | 2009 |
| Combined DFT and differential electrochemical mass spectrometry investigation of the effect of dopants in secondary zinc–air batteries S Lysgaard, MK Christensen, HA Hansen, JM García Lastra, P Norby, ... ChemSusChem 11 (12), 1933-1941, 2018 | 34 | 2018 |
| Decoupling strain and ligand effects in ternary nanoparticles for improved ORR electrocatalysis PC Jennings, S Lysgaard, HA Hansen, T Vegge Physical Chemistry Chemical Physics 18 (35), 24737-24745, 2016 | 31 | 2016 |
| Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms PB Jensen, S Lysgaard, UJ Quaade, T Vegge Physical Chemistry Chemical Physics 16 (36), 19732-19740, 2014 | 30 | 2014 |
| Accelerated DFT-based design of materials for ammonia storage PB Jensen, A Bialy, D Blanchard, S Lysgaard, AK Reumert, UJ Quaade, ... Chemistry of Materials 27 (13), 4552-4561, 2015 | 22 | 2015 |
| Surface adsorption in strontium chloride ammines AL Ammitzbøll, S Lysgaard, A Klukowska, T Vegge, UJ Quaade The Journal of Chemical Physics 138 (16), 2013 | 22 | 2013 |
| Unfolding the structural stability of nanoalloys via symmetry-constrained genetic algorithm and neural network potential S Han, G Barcaro, A Fortunelli, S Lysgaard, T Vegge, HA Hansen npj Computational Materials 8 (1), 121, 2022 | 13 | 2022 |
| Ab initio molecular dynamics investigations of the speciation and reactivity of deep eutectic electrolytes in aluminum batteries D Carrasco‐Busturia, S Lysgaard, P Jankowski, T Vegge, A Bhowmik, ... ChemSusChem 14 (9), 2034-2041, 2021 | 6 | 2021 |
| Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking S Han, S Lysgaard, T Vegge, HA Hansen npj Computational Materials 9 (1), 139, 2023 | 5 | 2023 |
| Unveiling the plating-stripping mechanism in aluminum batteries with imidazolium-based electrolytes: A hierarchical model based on experiments and ab initio simulations WA Appiah, A Stark, S Lysgaard, J Busk, P Jankowski, JH Chang, ... Chemical Engineering Journal 472, 144995, 2023 | 4 | 2023 |
| Charge Transport in Al2S3 and Its Relevance in Secondary Al–S Batteries S Lysgaard, JM García Lastra The Journal of Physical Chemistry C 125 (30), 16444-16450, 2021 | 4 | 2021 |
| Computational analysis of gas-solid interactions in materials for energy storage and conversion S Lysgaard Department of Energy Conversion and Storage, Technical University of Denmark, 2013 | 4 | 2013 |
| Rapid and accurate mapping of reaction condition-dependent alloy phase diagrams via Bayesian evolutionary multitasking S Han, S Lysgaard, T Vegge, HA Hansen | 1 | 2022 |
| Computational design of catalysts, electrolytes and materials for energy storage T Vegge, JG Howalt, S Lysgaard, JSG Mýrdal, N Bork, JS Hummelshøj New and Future Developments in Catalysis: Batteries, Hydrogen Storage and …, 2013 | 1 | 2013 |
| Front Cover: Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries (ChemSusChem 9/2021) D Carrasco‐Busturia, S Lysgaard, P Jankowski, T Vegge, A Bhowmik, ... ChemSusChem 14 (9), 1970-1970, 2021 | | 2021 |
