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1

Chemisorption of gas atoms on one-dimensional transition-me..:

Moustafa, Hadeel ; Mortensen, Jens Jørgen ; Rossmeisl, Jan.
Applied Surface Science. 649 (2024) - p. 159168 , 2024

Link: https://doi.org/10.1016/..

2

GPAW: An open Python package for electronic structure calcu..:

Mortensen, Jens Jørgen ; Larsen, Ask Hjorth ; Kuisma, Mikael...
The Journal of Chemical Physics. 160 (2024) 9 - p. , 2024

Link: https://doi.org/10.1063/..

3

Developments and applications of the OPTIMADE API for mater..:

Evans, Matthew ; Bergsma, Johan ; Merkys, Andrius...
Digital Discovery. , 2024

Link: https://doi.org/10.1039/..

4

High-Throughput Search for Triplet Point Defects with Narro..:

Ali, Sajid ; Nilsson, Fredrik Andreas ; Manti, Simone...
ACS Nano. , 2023

Link: https://doi.org/10.1021/..

5

Hundreds of new, stable, one-dimensional materials from a g..:

Moustafa, Hadeel ; Lyngby, Peder Meisner ; Mortensen, Jens Jørgen..
Physical Review Materials. 7 (2023) 1 - p. , 2023

Link: https://doi.org/10.1103/..

6

Computational exfoliation of atomically thin one-dimensiona..:

Moustafa, Hadeel ; Larsen, Peter Mahler ; Gjerding, Morten N....
Physical Review Materials. 6 (2022) 6 - p. , 2022

Link: https://doi.org/10.1103/..

7

Numerical quality control for DFT-based materials databases:

Carbogno, Christian ; Thygesen, Kristian Sommer ; Bieniek, Björn...
npj Computational Materials. 8 (2022) 1 - p. , 2022

Link: https://doi.org/10.1038/..

8

Atomic Simulation Recipes: A Python framework and library f..:

Gjerding, Morten ; Skovhus, Thorbjørn ; Rasmussen, Asbjørn...
Computational Materials Science. 199 (2021) - p. 110731 , 2021

Link: https://doi.org/10.1016/..

9

Recent progress of the Computational 2D Materials Database ..:

Gjerding, Morten Niklas ; Taghizadeh, Alireza ; Rasmussen, Asbjørn...
2D Materials. 8 (2021) 4 - p. 044002 , 2021

Link: https://doi.org/10.1088/..

10

Efficient first principles simulation of electron scatterin..:

Susi, Toma ; Madsen, Jacob ; Ludacka, Ursula...
Ultramicroscopy. 197 (2019) - p. 16-22 , 2019

Link: https://doi.org/10.1016/..

11

Reply to comment on 'The Computational 2D Materials Databas..:

Haastrup, Sten ; Strange, Mikkel ; Pandey, Mohnish...
2D Materials. 6 (2019) 4 - p. 048002 , 2019

Link: https://doi.org/10.1088/..

12

Interfacing CRYSTAL/AMBER to Optimize QM/MM Lennard–Jones P..:

Ougaard Dohn, Asmus ; Selli, Daniele ; Fazio, Gianluca...
Molecules. 23 (2018) 11 - p. 2958 , 2018

Link: https://doi.org/10.3390/..

13

Ab Initio van der Waals Interactions in Simulations of Wate..:

Møgelhøj, Andreas ; Kelkkanen, André K. ; Wikfeldt, K. Thor...
The Journal of Physical Chemistry B. 115 (2011) 48 - p. 14149-14160 , 2011

Link: https://doi.org/10.1021/..

14

RPBE-vdW Description of Benzene Adsorption on Au(111):

Wellendorff, Jess ; Kelkkanen, André ; Mortensen, Jens Jørgen..
Topics in Catalysis. 53 (2010) 5-6 - p. 378-383 , 2010

Link: https://doi.org/10.1007/..

15

Time-dependent density-functional theory in the projector a..:

Walter, Michael ; Häkkinen, Hannu ; Lehtovaara, Lauri...
The Journal of Chemical Physics. 128 (2008) 24 - p. 244101 , 2008

Link: https://doi.org/10.1063/..

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