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2018
 

Reassignment of 'magic numbers' for Au clusters of decahedral and FCC structural motifs

Garden, Anna L. ; Pedersen, Andreas ; Jonsson, Hannes
in journal: Nanoscale (ISSN: 2040-3364) (DOI: http://dx.doi.org/10.1039/c7nr09440j), vol: 10, issue: 11, pages: 5124-5132, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1039/c7nr09440j

 

Computational Screening of Light-absorbing Materials for Photoelectrochemical Water Splitting

Castelli, Ivano Eligio ; Kuhar, Korina ; Pandey, Mohnish ; Jacobsen, Karsten Wedel
part of: Advances in Photoelectrochemical Water Splitting (ISBN: 978-1-78262-925-2), pages: 62-99, 2018, Royal Society of Chemistry,

Type: Book chapter (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1039/9781782629863-00062

 

High-Temperature Thermal Energy Storage for electrification and district heating

Pedersen, Allan Schrøder ; Engelbrecht, Kurt ; Soprani, Stefano ; Wichmann, Mike ; Borchsenius, Jens F. S. ; Marongiu, F. ; Dinesen, K. ; Ulrich, T. ; Algren, L. ; Capion, K. ; Alm, O. ; Christensen, Ludvig ; Rasmussen, S. N.
Presented at:
1st Latin American Conference on Sustainable Development of Energy Water and Environment Systems, 2018, Rio de Janeiro

Type: Paper (Peer reviewed)

Status: Published     |    Year: 2018

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clean energy materials innovation challenge

Vegge, Tejs ; Thygesen, Kristian Sommer ; Aspuru-Guzik, Alan
Publisher: Technical University of Denmark (DTU), Report name: clean energy materials innovation challenge, (ISBN: 978-87-93458-57-4),

Type: Report chapter (Peer reviewed)

Status: Published     |    Year: 2018

2017
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A density functional theory study of the carbon-coating effects on lithium iron borate battery electrodes

Loftager, Simon ; García Lastra, Juan Maria ; Vegge, Tejs
in journal: Physical Chemistry Chemical Physics (ISSN: 1463-9076) (DOI: http://dx.doi.org/10.1039/C6CP06312H), vol: 19, pages: 2087-2094, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: http://dx.doi.org/10.1039/C6CP06312H

 

Fe-Ni Nanoparticles: A Multiscale First-Principles Study to Predict Geometry, Structure, and Catalytic Activity

Teeriniemi, Juhani ; Melander, Marko ; Lipasti, Saana ; Hatz, Richard ; Laasonen, Kari
in journal: The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter (ISSN: 1932-7447) (DOI: http://dx.doi.org/10.1021/acs.jpcc.6b10926), vol: 121, issue: 3, pages: 1667-1674, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: http://dx.doi.org/10.1021/acs.jpcc.6b10926

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How covalence breaks adsorption-energy scaling relations and solvation restores them

Vallejo, Federico Calle ; Krabbe, Alexander ; García Lastra, Juan Maria
in journal: Chemical Science (ISSN: 2041-6520) (DOI: http://dx.doi.org/10.1039/C6SC02123A), vol: 8, issue: 1, pages: 124-130, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: http://dx.doi.org/10.1039/C6SC02123A

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Mononuclear Clusterfullerene Single-Molecule Magnet Containing Strained Fused-Pentagons Stabilized by a Nearly Linear Metal Cyanide Cluster

Liu, Fupin ; Wang, Song ; Gao, Cong Li ; Deng, Qingming ; Zhu, Xianjun ; Kostanyan, Aram ; Westerstroem, Rasmus ; Jin, Fei ; Xie, Su Yuan ; Popov, Alexey A. ; Greber, Thomas ; Yang, Shangfeng
in journal: Angewandte Chemie International Edition (ISSN: 1433-7851) (DOI: http://dx.doi.org/10.1002/ange.201611345), vol: 129, issue: 7, pages: 1856-1860, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: http://dx.doi.org/10.1002/ange.201611345

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PALSfit3: A software package for analysing positron lifetime spectra

Kirkegaard, Peter ; Olsen, Jens V. ; Eldrup, Morten Mostgaard
Publisher: Technical University of Denmark (DTU), Report name: PALSfit3: A software package for analysing positron lifetime spectra, (ISBN: 978-87-92986-61-0), pages: 59

Type: Report

Status: Published     |    Year: 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: 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