Steen Lysgaard

Publications

• Genetic algorithms for computational materials discovery accelerated by machine learning
• Accelerated DFT-Based Design of Materials for Ammonia Storage
• Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms
• Genetic algorithm procreation operators for alloy nanoparticle catalysts
• Computational Design of Catalysts, Electrolytes, and Materials for Energy Storage
• Surface adsorption in strontium chloride ammines
• Resolving the stability and structure of strontium chloride amines from equilibrium pressures, XRD and DFT
• Computational screening and design of complex materials for hydrogen storage and solid electrolytes
• Vertical charge-carrier transport in Si nanocrystal/SiO2 multilayer structures
• A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction
• Combined DFT and Differential Electrochemical Mass Spectrometry Investigation of the Effect of Dopants in Secondary Zinc–Air Batteries
• Machine Learning Accelerated Genetic Algorithms for Computational Materials Search
• Machine Learning Accelerated Genetic Algorithms for Computational Materials Search
• Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries
• Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries
• Ab Initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries
• Computational analysis of the interaction of water with materials for energy storage
• Strontium ammines - bulk phases and surface states
• Strontium ammines - bulk phases and surface states
• Strontium ammines - bulk phases and surface states
• Computational analysis of the interaction of water with materials for energy storage
• Computational analysis of gas-solid interactions in materials for energy storage and conversion
• Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries
• Front Cover: Ab initio Molecular Dynamics Investigations of the Speciation and Reactivity of Deep Eutectic Electrolytes in Aluminum Batteries (ChemSusChem 9/2021)
• Charge Transport in Al2S3 and Its Relevance in Secondary Al–S Batteries
• Charge transport in Al2S3 and its relevance in secondary Al-S batteries
• Machine Learning Accelerated Genetic Algorithms for Computational Materials Search
• Computational screening of mixed metal halide ammines
• Computational screening and design of complex materials for hydrogen storage and solid electrolytes
• Computational Screening of Mixed Metal Halide Ammines
• Genetic Algorithms for Improved Stabilty of Nanoparticle Catalysts
• Computational screening of mixed metal halide ammines
• Designing New Materials for Ammonia Storage Using Density Functional Theory and Genetic Algorithms
• Computational Search for Improved Ammonia Storage Materials
• The Atomic Simulation Environment - A Python library for working with atoms
• Decoupling Strain and Ligand Effects in Ternary Nanoparticles for Improved ORR Electrocatalysis
• Unfolding the structural stability of nanoalloys via symmetry-constrained genetic algorithm and neural network potential
• Unveiling the plating-stripping mechanism in aluminum batteries with imidazolium-based electrolytes: A hierarchical model based on experiments and ab initio simulations
• Rapid mapping of alloy surface phase diagrams via Bayesian evolutionary multitasking