Ivano E. Castelli
Ivano E. Castelli
Assistant Professor, Atomic Scale Materials Modelling, DTU Energy
Verified email at dtu.dk - Homepage
Title
Cited by
Cited by
Year
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
6142017
Reproducibility in density functional theory calculations of solids
K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
4522016
Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
N Mounet, M Gibertini, P Schwaller, D Campi, A Merkys, A Marrazzo, ...
Nature nanotechnology 13 (3), 246-252, 2018
4022018
Computational screening of perovskite metal oxides for optimal solar light capture
IE Castelli, T Olsen, S Datta, DD Landis, S Dahl, KS Thygesen, ...
Energy & Environmental Science 5 (2), 5814-5819, 2012
2962012
New cubic perovskites for one-and two-photon water splitting using the computational materials repository
IE Castelli, DD Landis, KS Thygesen, S Dahl, I Chorkendorff, TF Jaramillo, ...
Energy & Environmental Science 5 (10), 9034-9043, 2012
1472012
Oxygen Evolution Reaction on La1–xSrxCoO3 Perovskites: A Combined Experimental and Theoretical Study of Their Structural, Electronic, and Electrochemical …
X Cheng, E Fabbri, M Nachtegaal, IE Castelli, M El Kazzi, R Haumont, ...
Chemistry of Materials 27 (22), 7662-7672, 2015
1332015
2-Photon tandem device for water splitting: comparing photocathode first versus photoanode first designs
B Seger, IE Castelli, PCK Vesborg, KW Jacobsen, O Hansen, ...
Energy & Environmental Science 7 (8), 2397-2413, 2014
1162014
Bandgap calculations and trends of organometal halide perovskites
IE Castelli, JM García-Lastra, KS Thygesen, KW Jacobsen
APL Materials 2 (8), 081514, 2014
1122014
New light‐harvesting materials using accurate and efficient bandgap calculations
IE Castelli, F Hüser, M Pandey, H Li, KS Thygesen, B Seger, A Jain, ...
Advanced Energy Materials 5 (2), 1400915, 2015
922015
Precision and efficiency in solid-state pseudopotential calculations
G Prandini*, A Marrazzo*, IE Castelli*, N Mounet, N Marzari, ...
npj Computational Materials 4, 72, 2018
672018
Highly active and stable iridium pyrochlores for oxygen evolution reaction
D Lebedev, M Povia, K Waltar, PM Abdala, IE Castelli, E Fabbri, ...
Chemistry of materials 29 (12), 5182-5191, 2017
602017
Stability and bandgaps of layered perovskites for one-and two-photon water splitting
IE Castelli, JM García-Lastra, F Hüser, KS Thygesen, KW Jacobsen
New Journal of Physics 15 (10), 105026, 2013
462013
Synthesis, characterization, and modeling of naphthyl-terminated sp carbon chains: dinaphthylpolyynes
F Cataldo, L Ravagnan, E Cinquanta, IE Castelli, N Manini, G Onida, ...
The Journal of Physical Chemistry B 114 (46), 14834-14841, 2010
462010
Calculated Pourbaix diagrams of cubic perovskites for water splitting: stability against corrosion
IE Castelli, KS Thygesen, KW Jacobsen
Topics in Catalysis 57 (1-4), 265-272, 2014
422014
Electrocatalytic transformation of HF impurity to H2 and LiF in lithium-ion batteries
D Strmcnik, IE Castelli, JG Connell, D Haering, M Zorko, P Martins, ...
Nature Catalysis, 1, 2018
392018
Mechanical properties of carbynes investigated by ab initio total-energy calculations
IE Castelli, P Salvestrini, N Manini
Physical Review B 85 (21), 214110, 2012
392012
Unraveling thermodynamics, stability, and oxygen evolution activity of strontium ruthenium perovskite oxide
BJ Kim, DF Abbott, X Cheng, E Fabbri, M Nachtegaal, F Bozza, IE Castelli, ...
Acs Catalysis 7 (5), 3245-3256, 2017
342017
High-entropy alloys as a discovery platform for electrocatalysis
TAA Batchelor, JK Pedersen, SH Winther, IE Castelli, KW Jacobsen, ...
Joule 3 (3), 834-845, 2019
302019
Functional role of Fe-doping in Co-based perovskite oxide catalysts for oxygen evolution reaction
BJ Kim, E Fabbri, DF Abbott, X Cheng, AH Clark, M Nachtegaal, M Borlaf, ...
Journal of the American Chemical Society 141 (13), 5231-5240, 2019
282019
Calculated optical absorption of different perovskite phases
IE Castelli, KS Thygesen, KW Jacobsen
Journal of Materials Chemistry A 3 (23), 12343-12349, 2015
262015
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Articles 1–20