rss feed

2018
 

Combinatorial selection of a two-dimensional 3d-TM-tetracyanoquinodimethane (TM-TCNQ) monolayer as a high-activity nanocatalyst for CO oxidation

Deng, Qingming ; Wu, Tiantian ; Chen, Guibin ; Hansen, Heine Anton ; Vegge, Tejs
in journal: Physical Chemistry Chemical Physics (ISSN: 1463-9076) (DOI: http://dx.doi.org/10.1039/c7cp07988e), 2018

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    Year: 2018     |    DOI: http://dx.doi.org/10.1039/c7cp07988e

 

Continuous Hydrothermal Flow Synthesis of LaCrO3 in Supercritical Water and Its Application in Dual-Phase Oxygen Transport Membranes

Xu, Yu ; Pirou, Stéven ; Zielke, Philipp ; Simonsen, Søren Bredmose ; Norby, Poul ; Hendriksen, Peter Vang ; Kiebach, Wolff-Ragnar
in journal: Industrial and Engineering Chemistry Research (ISSN: 0888-5885) (DOI: http://dx.doi.org/10.1021/acs.iecr.7b04390), vol: 57, issue: 6, pages: 2123-2130, 2018

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2018     |    DOI: http://dx.doi.org/10.1021/acs.iecr.7b04390

2017
  PDF

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

  PDF

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

  PDF

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

 

Correction to Creation of High Mobility Two-Dimensional Electron Gases via Strain Induced Polarization at an Otherwise Nonpolar Complex Oxide Interface

Chen, Yunzhong ; Trier, Felix ; Kasama, Takeshi ; Christensen, Dennis Valbjørn ; Bovet, Nicolas Emile ; Balogh, Zoltan Imre ; Han, Li ; Thydén, Karl Tor Sune ; Zhang, Wei ; Yazdi, Sadegh ; Norby, Poul ; Pryds, Nini ; Linderoth, Søren
in journal: Nano Letters (ISSN: 1530-6984) (DOI: http://dx.doi.org/10.1021/acs.nanolett.7b00924), vol: 17, issue: 4, pages: 2738, 2017

Type: Comment/debate

Status: Published     |    Year: 2017     |    DOI: http://dx.doi.org/10.1021/acs.nanolett.7b00924

 

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 (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