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The atomic simulation environment—a Python library for working with atoms
AH Larsen, JJ Mortensen, J Blomqvist, IE Castelli, R Christensen, ...
Journal of Physics: Condensed Matter 29 (27), 273002, 2017
31702017
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method
J Enkovaara, C Rostgaard, JJ Mortensen, J Chen, M Dułak, L Ferrighi, ...
Journal of physics: Condensed matter 22 (25), 253202, 2010
22632010
Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems
X Andrade, D Strubbe, U De Giovannini, AH Larsen, MJT Oliveira, ...
Physical Chemistry Chemical Physics 17 (47), 31371-31396, 2015
5392015
Localized atomic basis set in the projector augmented wave method
AH Larsen, M Vanin, JJ Mortensen, KS Thygesen, KW Jacobsen
Physical Review B 80 (19), 195112, 2009
3932009
Investigation of Catalytic Finite-Size-Effects of Platinum Metal Clusters
L Li, AH Larsen, NA Romero, V Morozov, C Glinsvad, F Abild-Pedersen, ...
The Journal of Physical Chemistry Letters, 2012
3242012
Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems
N Tancogne-Dejean, MJT Oliveira, X Andrade, H Appel, CH Borca, ...
The Journal of chemical physics 152 (12), 2020
2942020
Finite size effects in chemical bonding: From small clusters to solids
J Kleis, J Greeley, NA Romero, VA Morozov, H Falsig, AH Larsen, J Lu, ...
Catalysis Letters 141, 1067-1071, 2011
2902011
Recent progress of the computational 2D materials database (C2DB)
MN Gjerding, A Taghizadeh, A Rasmussen, S Ali, F Bertoldo, T Deilmann, ...
2D Materials 8 (4), 044002, 2021
2392021
Localized surface plasmon resonance in silver nanoparticles: Atomistic first-principles time-dependent density-functional theory calculations
M Kuisma, A Sakko, TP Rossi, AH Larsen, J Enkovaara, L Lehtovaara, ...
Physical Review B 91 (11), 115431, 2015
1932015
Balance of nanostructure and bimetallic interactions in Pt model fuel cell catalysts: in situ XAS and DFT study
D Friebel, V Viswanathan, DJ Miller, T Anniyev, H Ogasawara, AH Larsen, ...
Journal of the American Chemical Society 134 (23), 9664-9671, 2012
1442012
Modeling electron dynamics coupled to continuum states in finite volumes with absorbing boundaries
U De Giovannini, AH Larsen, A Rubio
The European Physical Journal B 88, 1-12, 2015
872015
Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project
JS Hummelshøj, DD Landis, J Voss, T Jiang, A Tekin, N Bork, M Dułak, ...
The Journal of chemical physics 131 (1), 2009
842009
Electronic shell structure and chemisorption on gold nanoparticles
AH Larsen, J Kleis, KS Thygesen, JK Nørskov, KW Jacobsen
Physical Review B 84 (24), 245429, 2011
652011
Climbing the activity volcano: core–shell Ru@ Pt electrocatalysts for oxygen reduction
A Jackson, V Viswanathan, AJ Forman, AH Larsen, JK Nørskov, ...
ChemElectroChem 1 (1), 67-71, 2014
602014
Atomic simulation recipes: A python framework and library for automated workflows
M Gjerding, T Skovhus, A Rasmussen, F Bertoldo, AH Larsen, ...
Computational Materials Science 199, 110731, 2021
532021
libvdwxc: A library for exchange–correlation functionals in the vdW-DF family
AH Larsen, M Kuisma, J Löfgren, Y Pouillon, P Erhart, P Hyldgaard
arXiv preprint arXiv:1703.06999, 2017
392017
The CECAM electronic structure library and the modular software development paradigm
MJT Oliveira, N Papior, Y Pouillon, V Blum, E Artacho, D Caliste, ...
The Journal of chemical physics 153 (2), 2020
262020
Stark ionization of atoms and molecules within density functional resonance theory
AH Larsen, U De Giovannini, DL Whitenack, A Wasserman, A Rubio
The Journal of Physical Chemistry Letters 4 (16), 2734-2738, 2013
252013
Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters
E Makkonen, TP Rossi, AH Larsen, O Lopez-Acevedo, P Rinke, M Kuisma, ...
The Journal of Chemical Physics 154 (11), 2021
182021
Intrinsic core level photoemission of suspended monolayer graphene
T Susi, M Scardamaglia, K Mustonen, M Tripathi, A Mittelberger, ...
Physical Review Materials 2 (7), 074005, 2018
172018
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