Publications

2020

Autonomous discovery of materials for intercalation electrodes, F. T. Bö, N. R. Mathiesen, A. J. Nielsen, T. Vegge, J. M. García-Lastra, and I. E. Castelli, Batteries & Supercaps , DOI: https://doi.org/10.1002/batt.201900152 (2020).

Link »

Towards Photoferroic Materials by Design: Recent Progress and Perspectives, I. E. Castelli, T. Olsen, and Y. Chen, J. Phys.: Energy 2, 011001 (2020).

Link »

2019

Yttrium Tantalum Oxynitride Multiphases as Photoanodes for Water Oxidation, W. Si, Z. P. Tehrani, F. Haydous, N. Marzari, I. E. Castelli, D. Pergolesi, and T. Lippert, J. Phys. Chem. C 123, 26211 (2019).

Link »

Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties, D. F. Abbott, R. K. Pittkowski, K. Macounova, R. Nebel, E. Marelli, E. Fabbri, I. E. Castelli, P. Krtil, and T. J. Schmidt, ACS Appl. Mater. Interfaces 11, 37748(2019).

Link »

A Perspective on Inverse Design of Battery Interphases using Multi-scale Modelling, Experiments and Generative Deep Learning, A. Bhowmik, I. E. Castelli, J. M. García-Lastra, P. B. Jørgensen, O. Winther, and T. Vegge, Energy Storage Materials 21, 446 (2019).

Link »

Fe-Doping in Double Perovskite PrBaCo2(1-x)Fe2xO6-δ: Insights into Structural and Electronic Effects to Enhance Oxygen Evolution Catalyst Stability, B.-J. Kim, E. Fabbri, I. E. Castelli, M. Borlaf, T. Graule, M. Nachtegaal, and T. J. Schmidt, Catalysts 9, 263 (2019).

Link »

Functional Role of Fe-Doping in Co-Based Perovskite Oxide Catalysts for Oxygen Evolution Reaction, B.-J. Kim, E. Fabbri, D. F. Abbott, X. Cheng, A. H. Clark, M. Nachtegaal, M. Borlaf, I. E. Castelli, T. Graule, and T. J. Schmidt, J. Am. Chem. Soc. 141, 5231 (2019).

Link »

High-Entropy Alloys as a Discovery Platform for Electrocatalysis, T. A.A. Batchelor, J. K. Pedersen, S. H. Winther, I. E. Castelli, K. W. Jacobsen, and J. Rossmeisl, Joule 3, 1 (2019).

Link »

2018

Precision and Efficiency in Solid-state Pseudopotential Calculations, G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet, and N. Marzari, npj Computational Materials 4, 72 (2018).

Link »

Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba0.5Sr0.5Co0.8Fe0.2O2+δ and PrBaCo2O5+δ, B.-J. Kim, X. Cheng, D. Abbott, E. Fabbri, F. Bozza, T. Graule, I. E. Castelli, L. Wiles, N. Danilovic, K. E. Ayers, N. Marzari, and T. J. Schmidt, Advanced Functional Materials 28, 1804355 (2018).

Link »

Oxygen Evolution Reaction on Perovskites: A Multieffect Descriptor Study Combining Experimental and Theoretical Methods, X. Cheng, E. Fabbri, Y. Yamashita,I. E. Castelli, B. Kim, M. Uchida, R. Haumont, I. Puente-Orench, and Thomas J. Schmidt, ACS Catal. 8, 9567 (2018).

Link »

Effects of the Cooperative Interaction on the Diffusion of Hydrogen on MgO(100), I. E. Castelli, S. G. Soriga, and I. C. Man, J. Chem. Phys. 149, 034704 (2018).

Link »
Database »

Oxidation of Ethylene Carbonate on Li Metal Oxide Surfaces, T. Østergaard, L. Giordano, I. E. Castelli, F. Maglia, B. K. Antonopoulos, Y. Shao-Horn, and J. Rossmeisl, J. Phys. Chem. C 122, 10442 (2018).

Link »

Electrocatalytic Transformation of Impurity HF to H2 and LiF in Lithium Ion Batteries, D. Strmcnik, I. E. Castelli, J. G. Connell, D. Haering, M. Zorko, P. Martins, P. P. Lopes, B. Genorio, T. Østergaard, H. Gasteiger, F. Maglia, B. K. Antonopoulos, V. R. Stamenkovic, J. Rossmeisl, and N. M. Markovic, Nature Catalysis 1, 255 (2018).

Link »

Two-dimensional Materials from High-throughput Computational Exfoliation of Experimentally Known Compounds, N. Mounet, M. Gibertini, P. Schwaller, D. Campi, A. Merkys, A. Marrazzo, T. Sohier, I. E. Castelli, A. Cepellotti, G. Pizzi, and N. Marzari, Nature Nanotechnology 13, 246 (2018).

Link »
Database »Cover page »

2017

Anisotropic Proton and Oxygen Ion Conductivity in Epitaxial Ba2In2O5 Thin Films, A. Fluri, E. Gilardi, M. Karlsson, V. Roddatis, M. Bettinelli, I. E. Castelli, T. Lippert, and D. Pergolesi, J. Phys. Chem. C 121, 21797 (2017).

Link »

Role of the Band Gap for the Interaction Energy of Coadsorbed Fragments, I. E. Castelli, I.-C. Man, S.-G. Soriga, V. Parvulescu, N. B. Halck, and J. Rossmeisl, J. Phys. Chem. C 121, 18608 (2017).

Link »

Defect Chemistry and Electrical Conductivity of Sm-Doped La1-xSrxCoO3-δ for Solid Oxide Fuel Cells, M. E. Björketun, I. E. Castelli, J. Rossmeisl, T. Olsen, K. Ukai, M. Kato, G. Dennler, and K. W. Jacobsen, J. Phys. Chem. C 121, 15017 (2017).

Link »

Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction, D. Lebedev, M. Povia, K. Waltar, P. M. Abdala, I. E. Castelli, E. Fabbri, M. V. Blanco, A. Fedorov, C. Coperet, N. Marzari, and T. J. Schmidt, Chem. Mater. 29, 5812 (2017).

Link »

The Atomic Simulation Environment - A Python Library for Working with Atoms, A. H. Larsen, J. J. Mortensen, J. Blomqvist, I. E. Castelli, et al., J. Phys.: Condens. Matter 29, 273002 (2017).

Link »

Determination of Conduction and Valence Band Electronic Structure of LaTiOxNy Thin Film, M. Pichler, J. Szlachetko, Ivano E. Castelli, N. Marzari, M. Döbeli, A. Wokaun, D. Pergolesi, and T. Lippert, ChemSusChem 10, 2099 (2017).

Link »

Unraveling Thermodynamics, Stability, and Oxygen Evolution Activity of Strontium Ruthenium Perovskite Oxide, B.-J. Kim, D. F. Abbott, X. Cheng, E. Fabbri, M. Nachtegaal, F. Bozza, I. E. Castelli, D. Lebedev, R. Schaublin, C. Coperet, T. Graule, N. Marzari, and T. J. Schmidt, ACS Catalysis 7, 3245 (2017).

Link »

The Atomic Simulation Environment - A Python library for working with atoms, A. H. Larsen, J. J. Mortensen, J. Blomqvist, I. E. Castelli, et al., Ψk Scientic Highlight Of The Month No. 134, January 2017.

Link »

The Synergetic Surface Sensitivity of Photo-Electrochemical Water Oxidation on TiO2 (Anatase) Electrodes, K. M. Macounova, M. Klusackova, R. Nebel, M. Zukalova, M. Klementova, I. E. Castelli, M. D. Spo, J. Rossmeisl, L. Kavan, and P. Krtil, The Journal of Physical Chemistry C 121, 6024 (2017).

Link »


2016

Reproducibility in Density Functional Theory Calculations of Solids, K. Lejaeghere, G. Bihlmayer, T. Björkman, P. Blaha, S. Blügel, V. Blum, D. Caliste, I. E. Castelli, et al., Science 351 (6280), 1415 (2016).

Link »


2015

The Oxygen Evolution Reaction on La1-xSrxCoO3 Perovskites: A Combined Experimental and Theoretical Study of Their Structural, Electronic, and Electrochemical Properties, X. Cheng, E. Fabbri, M. Nachtegaal, I. E. Castelli, M. El Kazzi, R. Haumont, N. Marzari, and T. J. Schmidt, Chem. Mater. 27, 7662 (2015).

Link »

Calculated Optical Absorption of Different Perovskite Phases, I. E. Castelli, K. S. Thygesen, and K. W. Jacobsen, J. Mater. Chem. A 3, 12343 (2015).

Link »

Bandgap Engineering of Functional Perovskites Through Quantum Confinement and Tunneling, I. E. Castelli, M. Pandey, K. S. Thygesen, and K. W. Jacobsen, Phys. Rev B 91, 165309 (2015).

Link »

Strain Sensitivity of Band Gaps of Sn-containing Semiconductors, H. Li, I. E. Castelli, K. S. Thygesen, and K. W. Jacobsen, Phys. Rev B 91, 045204 (2015).

Link »

New Light Harvesting Materials Using Accurate and Efficient Bandgap Calculations, I. E. Castelli, F. Hüser, M. Pandey, H. Li, K. S. Thygesen, B. Seger, A. Jain, K. A. Persson, G. Ceder, and K. W. Jacobsen, Advanced Energy Materials 5, 1400915 (2015).

Link »Cover page »


2014

Bandgap Calculations and Trends of Organometal Halide Perovskites, I. E. Castelli, J. M. García-Lastra, K. S. Thygesen, and K. W. Jacobsen, APL Materials 2, 081514 (2014).

Link »Cover page »

2-Photon Tandem Device for Water Splitting: Design Parameters and Feasibility, B. Seger, I. E. Castelli, P. C. K. Vesborg, K. W. Jacobsen, O. Hansen, and I. Chorkendorff, Energy and Environmental Science 7, 2397 (2014) .

Link »

Designing Rules and Probabilistic Weighting for Fast Materials Discovery in the Perovskite Structure, I. E. Castelli, and K. W. Jacobsen, Modelling Simul. Mater. Sci. Eng. 22, 055007 (2014).

Link »

Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion, I. E. Castelli, K. S. Thygesen, and K. W. Jacobsen, Topics in Catalysis 57, 265 (2014).

Link »


2013

Stability and Band Gaps of Layered Perovskites for One- and Two-photon Water Splitting, I. E. Castelli, J. M. García-Lastra, F. Hüser, K. S. Thygesen, and K. W. Jacobsen, New Journal of Physics 15, 105026 (2013).

Link »

Performance of Genetic Algorithms in Search for Water Splitting Perovskites, A. Jain, I. E. Castelli, G. Hautier, D. H. Bailey, and K. W. Jacobsen, Journal of Materials Science 48, 6519 (2013).

Link »

Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting, I. E. Castelli, K. S. Thygesen, and K. W. Jacobsen, MRS Online Proceedings Library 1523 (2013).

Link »

Computational Screening of Materials for Water Splitting Applications, I. E. Castelli, Ph.D. thesis.

Link »


2012

New Cubic Perovskites for One- and Two-Photon Water Splitting using the Computational Materials Repository, I. E. Castelli, D. D. Landis, K. S. Thygesen, S. Dahl, I. Chorkendorff, T. F. Jaramillo, and K. W. Jacobsen, Energy and Environmental Science 5, 9034 (2012).

Link »

Mechanical Properties of Carbynes Investigated by Ab Initio Total-energy Calculations, I. E. Castelli, P. Salvestrini, and N. Manini, Phys. Rev. B 85, 214110 (2012).

Link »

Computational Screening of Perovskite Metal Oxides for Optimal Solar Light Capture, I. E. Castelli, T. Olsen, S. Datta, D. D. Landis, S. Dahl, K. S. Thygesen, and K. W. Jacobsen, Energy and Environmental Science 5, 5814 (2012).

Link »

Carbon sp Chains in Graphene Nanoholes, I. E. Castelli, N. Ferri, G. Onida, and N. Manini, J. Phys.: Condens. Matter 24, 104019 (2012).

Link »Cover page »


2011

Vibrational Characterization of Dinaphthylpolyynes: A Model System for the Study of End-capped sp Carbon Chains, E. Cinquanta, L. Ravagnan, I. E. Castelli, F. Cataldo, N. Manini, G. Onida, and P. Milani, J. Chem. Phys. 135, 194501 (2011).

Link »


2010

Synthesis, Characterization, and Modeling of Naphthyl-Terminated sp Carbon Chains: Dinaphthylpolyynes, F. Cataldo, L. Ravagnan, E. Cinquanta, I. E. Castelli, N. Manini, G. Onida, and P. Milani, J. Phys. Chem. B 114, 14834 (2010).

Link »

Structural and Magnetic Properties of sp-Hybridized Carbon, I. E. Castelli, Master thesis.

Link »


2009

Tribology of the Lubricant Quantized Sliding State, I. E. Castelli, R. Capozza, A. Vanossi, G. E. Santoro, N. Manini, and E. Tosatti, J. Chem. Phys. 131, 174711 (2009) .

Link »


2008

Role of Transverse Displacements for a Quantized-velocity State of a Lubricant, I. E. Castelli, N. Manini, R. Capozza, A. Vanossi, G. E. Santoro, and E. Tosatti, J. Phys.: Condens. Matter 20, 354005 (2008).

Link »


2007

Quantized Lubricant Velocity in a Bi-Dimensional Sliding Model, I. E. Castelli, Bachelor thesis.

Link »