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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

 

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

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X-Ray and Raman studies on all-solid-state Li-S batteries built around LiBH4 solid electrolyte

Lefevr, Jessica ; Das, Supti ; Blanchard, Didier
Presented at:
2nd Cinference on Lithium Sulfur: Mechanisms, Modelling & Materials (LI-SM3 2017), 2017, London

Type: Conference abstract for conference (Peer reviewed)

Status: Published     |    Year: 2017

 

Addressing uncertainty in atomistic machine learning

Peterson, Andrew A. ; Christensen, Rune ; Khorshidi, Alireza
in journal: Physical Chemistry Chemical Physics (ISSN: 1463-9076) (DOI: http://dx.doi.org/10.1039/c7cp00375g), vol: 2017, issue: 18, pages: 10978-10985, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: http://dx.doi.org/10.1039/c7cp00375g

 

Stability of V2O5 Supported on Titania in the Presence of Water, Bulk Oxygen Vacancies, and Adsorbed Oxygen Atoms

Kristoffersen, Henrik Høgh ; Neilson, Hunter L. ; Buratto, Steven K. ; Metiu, Horia
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.7b00745), vol: 121, issue: 15, pages: 8444-8451, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: http://dx.doi.org/10.1021/acs.jpcc.7b00745

 

Computational Study of Nb-Doped-SnO2/Pt Interfaces: Dopant Segregation, Electronic Transport, and Catalytic Properties

Fu, Qiang ; Halck, Niels Bendtsen ; Hansen, Heine Anton ; García Lastra, Juan Maria ; Vegge, Tejs
in journal: Chemistry of Materials (ISSN: 0897-4756) (DOI: http://dx.doi.org/10.1021/acs.chemmater.6b04879), vol: 29, issue: 4, pages: 1641-1649, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: http://dx.doi.org/10.1021/acs.chemmater.6b04879

 

Orientation-Dependent Oxygen Evolution on RuO2 without Lattice Exchange

Stoerzinger, Kelsey A. ; Diaz-Morales, Oscar ; Kolb, Manuel ; Rao, Reshma R. ; Frydendal, Rasmus ; Qiao, Liang ; Wang, Xiao Renshaw ; Halck, Niels Bendtsen ; Rossmeisl, Jan ; Hansen, Heine Anton ; Vegge, Tejs ; E. L. Stephens, Ifan ; Koper, Marc T. M. ; Shao-Horn, Yang
in journal: ACS Energy Letters (ISSN: 2380-8195) (DOI: http://dx.doi.org/10.1021/acsenergylett.7b00135), vol: 2, issue: 4, pages: 876-881, 2017

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2017     |    DOI: http://dx.doi.org/10.1021/acsenergylett.7b00135