Ivano Eligio Castelli

Ivano Eligio Castelli

Adjunkt

DTU ENERGI
Institut for Energikonvertering og -lagring

Danmarks Tekniske Universitet

Fysikvej

Bygning 309, rum 146

2800 Kgs. Lyngby

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2018
 

Computational Screening of Light-absorbing Materials for Photoelectrochemical Water Splitting

Castelli, Ivano E. ; Kuhar, Korina ; Pandey, Mohnish ; Jacobsen, Karsten W.
part of: Advances in Photoelectrochemical Water Splitting , pages: 62-99, 2018, Royal Society of Chemistry

Type: Book chapter (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1039/9781782629863-00062

 

Effects of the cooperative interaction on the diffusion of hydrogen on MgO(100)

Castelli, Ivano E. ; Soriga, Stefan G. ; Man, Isabela C.
in: Journal of Chemical Physics, vol: 149, issue: 3

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1063/1.5029329

 

Fundamental Atomic Insight in Electrocatalysis

Bagger, Alexander ; Castelli, Ivano E. ; Hangaard Hansen, Martin ; Rossmeisl, Jan
part of: Handbook of Materials Modeling, pages: 1-31, 2018, Springer

Type: Book chapter (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1007/978-3-319-50257-1_8-1

 

Highly Active Nanoperovskite Catalysts for Oxygen Evolution Reaction: Insights into Activity and Stability of Ba0.5 Sr0.5 Co0.8 Fe0.2 O2+δ and PrBaCo2 O5+δ

Kim, Bae-Jung ; Cheng, Xi ; Abbott, Daniel F. ; Fabbri, Emiliana ; Bozza, Francesco ; Graule, Thomas ; Castelli, Ivano Eligio ; Wiles, Luke ; Danilovic, Nemanja ; Ayers, Katherine E. ; Marzari, Nicola ; Schmidt, Thomas J.
in: Advanced Functional Materials

Type: Journal article (Peer reviewed)

Status: Accepted/In press     |    År: 2018     |    DOI: https://doi.org/10.1002/adfm.201804355

 

Oxidation of Ethylene Carbonate on Li Metal Oxide Surfaces

Østergaard, Thomas M. ; Giordano, Livia ; Castelli, Ivano Eligio ; Maglia, Filippo ; Antonopoulos, Byron K. ; Shao-Horn, Yang ; Rossmeisl, Jan
in: Journal of Physical Chemistry C, vol: 122, issue: 19, pages: 10442-10449

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2018     |    DOI: https://doi.org/10.1021/acs.jpcc.8b01713

2017
  PDF

Anisotropic Proton and Oxygen Ion Conductivity in Epitaxial Ba2In2O5 Thin Films

Fluri, Aline ; Gilardi, Elisa ; Karlsson, Maths ; Roddatis, Vladimir ; Bettinelli, Marco ; Castelli, Ivano Eligio ; Lippert, Thomas ; Pergolesi, Daniele
in: The Journal of Physical Chemistry Part C, vol: 121, issue: 40, pages: 21797–21805

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2017     |    DOI: https://doi.org/10.1021/acs.jpcc.7b02497

  PDF

Computational High-throughput Screening for Solar Energy Materials

Castelli, Ivano Eligio ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
part of: Theoretical Modeling of Organohalide Perovskites for Photovoltaic Applications, 2017, CRC Press

Type: Book chapter (Peer reviewed)

Status: Published     |    År: 2017

 

Defect Chemistry and Electrical Conductivity of Sm-Doped La1-xSrxCoO3-δ for Solid Oxide Fuel Cells

Björketun, Mårten ; Castelli, Ivano Eligio ; Rossmeisl, Jan ; Olsen, Thomas ; Ukai, Kenji ; Kato, Michiaki ; Dennler, Gilles ; Jacobsen, Karsten Wedel
in: The Journal of Physical Chemistry Part C, vol: 121, issue: 28, pages: 15017-15027

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2017     |    DOI: https://doi.org/10.1021/acs.jpcc.7b02608

2015
  PDF

Band-gap engineering of functional perovskites through quantum confinement and tunneling

Castelli, Ivano Eligio ; Pandey, Mohnish ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Physical Review B, vol: 91, issue: 16

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1103/PhysRevB.91.165309

 

Calculated optical absorption of different perovskite phases

Castelli, Ivano Eligio ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Journal of Materials Chemistry A, vol: 3, issue: 23, pages: 12343-12349

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1039/c5ta01586c

  PDF

Strain sensitivity of band gaps of Sn-containing semiconductors

Li, Hong ; Castelli, Ivano Eligio ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Physical Review B, vol: 91, issue: 4, pages: 045204

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2015     |    DOI: https://doi.org/10.1103/PhysRevB.91.045204

 

Using Protection Layers for a 2-Photon Water Splitting Device

Seger, Brian ; Mei, Bastian Timo ; Frydendal, Rasmus ; Permyakova, Anastatia ; Bae, Dowon ; Pedersen, Thomas ; Castelli, Ivano Eligio ; Malacrida, Paolo ; Vesborg, Peter Christian Kjærgaard ; Stephens, Ifan E. L. ; Hansen, Ole ; Jacobsen, Karsten Wedel ; Chorkendorff, Ib
in: Electrochemical Society. Meeting Abstracts (Online), vol: MA2015-01, issue: 37
Presented at:
227th ECS Meeting

Type: Conference abstract in journal (Peer reviewed)

Status: Published     |    År: 2015

2014
  PDF

2-Photon tandem device for water splitting

Seger, Brian ; Castelli, Ivano Eligio ; Vesborg, Peter Christian Kjærgaard ; Jacobsen, Karsten Wedel ; Hansen, Ole ; Chorkendorff, Ib
in: Energy & Environmental Science, vol: 7, issue: 8, pages: 2397-2413

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1039/c4ee01335b

  PDF

Bandgap calculations and trends of organometal halide perovskites

Castelli, Ivano Eligio ; García Lastra, Juan Maria ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: A P L Materials, vol: 2, issue: 8

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1063/1.4893495

 

Calculated Pourbaix Diagrams of Cubic Perovskites for Water Splitting: Stability Against Corrosion

Castelli, Ivano Eligio ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Topics in Catalysis, vol: 57, issue: 1-4, pages: 265-272

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1007/s11244-013-0181-4

 

Designing rules and probabilistic weighting for fast materials discovery in the Perovskite structure.

Castelli, Ivano Eligio ; Jacobsen, Karsten Wedel
in: Modelling and Simulation in Materials Science and Engineering, vol: 22, issue: 5, pages: 055007

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1088/0965-0393/22/5/055007

 

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

Castelli, Ivano Eligio ; Hüser, Falco ; Pandey, Mohnish ; Li, Hong ; Thygesen, Kristian Sommer ; Seger, Brian ; Jain, Anubhav ; Persson, Kristin A. ; Ceder, Gerbrand ; Jacobsen, Karsten Wedel
in: Advanced Energy Materials, pages: 1400915

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2014     |    DOI: https://doi.org/10.1002/aenm.201400915

2013
  PDF

Bandgap Engineering of Double Perovskites for One- and Two-photon Water Splitting

Castelli, Ivano Eligio ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Materials Research Society Symposium Proceedings, vol: 1523, pages: 18-23
Presented at:
2012 MRS Fall Meeting & Exhibit

Type: Conference article (Peer reviewed)

Status: Published     |    År: 2013     |    DOI: https://doi.org/10.1557/opl.2013.450

 

Performance of genetic algorithms in search for water splitting perovskites

Jain, A. ; Castelli, Ivano Eligio ; Hautier, G. ; Bailey, D.H. ; Jacobsen, Karsten Wedel
in: Journal of Materials Science, vol: 48, issue: 19, pages: 6519-6534

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2013     |    DOI: https://doi.org/10.1007/s10853-013-7448-9

  PDF

Stability and bandgaps of layered perovskites for one- and two-photon water splitting

Castelli, Ivano Eligio ; García Lastra, Juan Maria ; Hüser, Falco ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: New Journal of Physics, vol: 15, issue: 10, pages: 105026

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2013     |    DOI: https://doi.org/10.1088/1367-2630/15/10/105026

2012
 

Carbon sp chains in graphene nanoholes

Castelli, Ivano Eligio ; Ferri, Nicola ; Onida, Giovanni ; Manini, Nicola
in: Journal of Physics: Condensed Matter, vol: 24, issue: 10, pages: 104019

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1088/0953-8984/24/10/104019

 

Computational screening of perovskite metal oxides for optimal solar light capture

Castelli, Ivano Eligio ; Olsen, Thomas ; Datta, Soumendu ; Dahl, Søren ; Thygesen, Kristian Sommer ; Jacobsen, Karsten Wedel
in: Energy & Environmental Science

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1039/c1ee02717d

  PDF

Mechanical properties of carbynes investigated by ab initio total-energy calculations

Castelli, Ivano E. ; Salvestrini, Paolo ; Manini, Nicola
in: Physical Review B Condensed Matter, vol: 85, issue: 21, pages: 214110

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1103/PhysRevB.85.214110

 

New cubic perovskites for one- and two-photon water splitting using the computational materials repository

Castelli, Ivano Eligio ; Landis, David ; Thygesen, Kristian Sommer ; Dahl, Søren ; Chorkendorff, Ib ; Jaramillo, Thomas F. ; Jacobsen, Karsten Wedel
in: Energy & Environmental Science, vol: 5, issue: 10, pages: 9034-9043

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2012     |    DOI: https://doi.org/10.1039/c2ee22341d

2011
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Vibrational characterization of dinaphthylpolyynes

Cinquanta, E. ; Ravagnan, L. ; Castelli, Ivano Eligio ; Cataldo, F. ; Manini, N. ; Onida, G. ; Milani, P.
in: Journal of Chemical Physics, vol: 135

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2011     |    DOI: https://doi.org/10.1063/1.3660211

2010
 

Synthesis, Characterization, and Modeling of Naphthyl-Terminated sp Carbon Chains

Cataldo, Franco ; Ravagnan, Luca ; Cinquanta, Eugenio ; Castelli, Ivano Eligio ; Manini, Nicola ; Onida, Giovanni ; Milani, Paolo
in: Journal of Physical Chemistry Part B: Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, vol: 114, issue: 46, pages: 14834-14841

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2010     |    DOI: https://doi.org/10.1021/jp104863v

2009
  PDF

Tribology of the lubricant quantized sliding state

Castelli, Ivano Eligio ; Capozza, R. ; Vanossi, A. ; Santoro, G.E. ; Manini, N. ; Tosatti, E.
in: Journal of Chemical Physics, vol: 131, pages: 174711

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2009

2008
 

Role of transverse displacements for a quantized-velocity state of a lubricant

Castelli, Ivano Eligio ; Manini, Nicola ; Capozza, Rosario ; Vanossi, Andrea ; Santoro, Giuseppe E ; Tosatti, Erio
in: Journal of Physics: Condensed Matter, vol: 20, issue: 35, pages: 354005

Type: Journal article (Peer reviewed)

Status: Published     |    År: 2008     |    DOI: https://doi.org/10.1088/0953-8984/20/35/354005