Steen Lysgaard

Steen Lysgaard

Scientific Software Developer

DTU ENERGI
Institut for Energikonvertering og -lagring

Danmarks Tekniske Universitet

Fysikvej

Bygning 309, rum 141

2800 Kgs. Lyngby

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Publikationer
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2019
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Genetic algorithms for computational materials discovery accelerated by machine learning

C. Jennings, Paul ; Lysgaard, Steen ; Hummelshøj, Jens Strabo ; Vegge, Tejs ; Bligaard, Thomas
in: n p j Computational Materials, vol: 5

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2019     |    DOI: https://doi.org/10.1038/s41524-019-0181-4

 

Machine Learning Accelerated Genetic Algorithms for Computational Materials Search

Jennings, Paul ; Lysgaard, Steen ; Hummelshøj, Jens Strabo ; Vegge, Tejs ; Bligaard, Thomas
in: Npj Computational Materials

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    År: 2019

2018
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Combined DFT and DEMS investigation of the effect of dopants in secondary zinc‐air batteries

Lysgaard, Steen ; Christensen, Mathias K. ; Hansen, Heine A. ; García Lastra, Juan Maria ; Norby, Poul ; Vegge, Tejs
in: ChemSusChem (Print), vol: 11, issue: 12, pages: 1933-1941

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1002/cssc.201800225

2017
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The Atomic Simulation Environment - A Python library for working with atoms

Larsen, Ask Hjorth ; Mortensen, Jens Jørgen ; Blomqvist, Jakob ; Castelli, Ivano Eligio ; Christensen, Rune ; Dulak, Marcin ; Friis, Jesper ; Groves, Michael ; Hammer, Bjørk ; Hargus, Cory ; Hermes, Eric ; C. Jennings, Paul ; Jensen, Peter Bjerre ; Kermode, James ; Kitchin, John ; Kolsbjerg, Esben ; Kubal, Joseph ; Kaasbjerg, Kristen ; Lysgaard, Steen ; Maronsson, Jon Bergmann ; Maxson, Tristan ; Olsen, Thomas ; Pastewka, Lars ; Peterson, Andrew ; Rostgaard, Carsten ; Schiøtz, Jakob ; Schütt, Ole ; Strange, Mikkel ; Thygesen, Kristian Sommer ; Vegge, Tejs ; Vilhelmsen, Lasse ; Walter, Michael ; Zeng, Zhenhua ; Jacobsen, Karsten Wedel
in: Journal of Physics: Condensed Matter, vol: 29

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2017     |    DOI: https://doi.org/10.1088/1361-648X/aa680e

2016
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Decoupling Strain and Ligand Effects in Ternary Nanoparticles for Improved ORR Electrocatalysis

C. Jennings, Paul ; Lysgaard, Steen ; Hansen, Heine Anton ; Vegge, Tejs
in: Physical Chemistry Chemical Physics, vol: 18, pages: 24737-24745

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2016     |    DOI: https://doi.org/10.1039/C6CP04194A

2015
 

Accelerated DFT-Based Design of Materials for Ammonia Storage

Jensen, Peter Bjerre ; Bialy, Agata ; Blanchard, Didier ; Lysgaard, Steen ; Reumert, Alexander K. ; Quaade, Ulrich J. ; Vegge, Tejs
in: Chemistry of Materials, vol: 27, issue: 13, pages: 4552–4561

Type: Journal article (Peer reviewed)

Status: E-pub ahead of print     |    År: 2015     |    DOI: https://doi.org/10.1021/acs.chemmater.5b00446

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A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction

Lysgaard, Steen ; Mýrdal, Jón Steinar Garðarsson ; Hansen, Heine Anton ; Vegge, Tejs
in: Physical Chemistry Chemical Physics, vol: 17, pages: 28270-28276

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1039/c5cp00298b

2014
 

Computational Search for Improved Ammonia Storage Materials

Jensen, Peter Bjerre ; Lysgaard, Steen ; Vegge, Tejs ; Quaade, Ulrich
Presented at:
CIMTEC 2014

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    År: 2014

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Designing mixed metal halide ammines for ammonia storage using density functional theory and genetic algorithms

Jensen, Peter Bjerre ; Lysgaard, Steen ; Quaade, Ulrich J. ; Vegge, Tejs
in: Physical Chemistry Chemical Physics, vol: 16, pages: 19732-19740

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1039/C4CP03133D

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Designing New Materials for Ammonia Storage Using Density Functional Theory and Genetic Algorithms

Jensen, Peter Bjerre ; Lysgaard, Steen ; Quaade, Ulrich J. ; Vegge, Tejs
Presented at:
International Discussion on Hydrogen Energy and Applications

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    År: 2014