Steen Lysgaard

Steen Lysgaard

Scientific Software Developer

DTU ENERGY
Department of Energy Conversion and Storage

Technical University of Denmark

Fysikvej

Building 309, room 141

2800 Kgs. Lyngby

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2017
 

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: Journal of Physics: Condensed Matter (ISSN: 0953-8984) (DOI: http://dx.doi.org/10.1088/1361-648X/aa680e), vol: 29, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: http://dx.doi.org/10.1088/1361-648X/aa680e

2016
  PDF

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

C. Jennings, Paul ; Lysgaard, Steen ; Hansen, Heine Anton ; Vegge, Tejs
in journal: Physical Chemistry Chemical Physics (ISSN: 1463-9076) (DOI: http://dx.doi.org/10.1039/C6CP04194A ), vol: 18, pages: 24737-24745, 2016

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2016     |    DOI: http://dx.doi.org/10.1039/C6CP04194A

2015
  PDF

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 journal: Physical Chemistry Chemical Physics (ISSN: 1463-9076) (DOI: http://dx.doi.org/10.1039/c5cp00298b), vol: 17, pages: 28270-28276, 2015

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: http://dx.doi.org/10.1039/c5cp00298b

 

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 journal: Chemistry of Materials (ISSN: 0897-4756) (DOI: http://dx.doi.org/10.1021/acs.chemmater.5b00446), vol: 27, issue: 13, pages: 4552–4561, 2015

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2015     |    DOI: http://dx.doi.org/10.1021/acs.chemmater.5b00446

2014
 

Genetic Algorithm Procreation Operators for Alloy Nanoparticle Catalysts

Lysgaard, Steen ; Landis, David Dominic ; Bligaard, Thomas ; Vegge, Tejs
in journal: Topics in Catalysis (ISSN: 1022-5528) (DOI: http://dx.doi.org/10.1007/s11244-013-0160-9), vol: 57, issue: 1-4, pages: 33-39, 2014

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: http://dx.doi.org/10.1007/s11244-013-0160-9

  PDF

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, 2014, Nantes

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2014

 

Computational Search for Improved Ammonia Storage Materials

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

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2014

  PDF

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 journal: Physical Chemistry Chemical Physics (ISSN: 1463-9076) (DOI: http://dx.doi.org/10.1039/C4CP03133D), vol: 16, pages: 19732-19740, 2014

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2014     |    DOI: http://dx.doi.org/10.1039/C4CP03133D

2013
 

Computational design of catalysts, electrolytes and materials for energy storage

Vegge, Tejs ; Howalt, Jakob Geelmuyden ; Lysgaard, Steen ; Mýrdal, Jón Steinar Garðarsson ; Bork, N. ; Hummelshøj, Jens Strabo
part of: New and Future Developments in Catalysis: Batteries, Hydrogen Storage and Fuel Cells (ISBN: 978-0-444-53880-2), pages: 499-521, 2013, Elsevier Science,

Type: Book chapter (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: http://dx.doi.org/10.1016/B978-0-444-53880-2.00023-5

  PDF

Surface adsorption in strontium chloride ammines

Ammitzbøll, Andreas L. ; Lysgaard, Steen ; Klukowska, Agata ; Vegge, Tejs ; Quaade, Ulrich J.
in journal: Journal of Chemical Physics (ISSN: 0021-9606) (DOI: http://dx.doi.org/10.1063/1.4800754), vol: 138, issue: 16, pages: 164701, 2013

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2013     |    DOI: http://dx.doi.org/10.1063/1.4800754