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List of works by Ivano E Castelli

2-Photon tandem device for water splitting: comparing photocathode first versus photoanode first designs

article by Brian Seger et al published 2014 in Energy and Environmental Science

Anisotropic Proton and Oxygen Ion Conductivity in Epitaxial Ba<sub>2</sub>In<sub>2</sub>O<sub>5</sub> Thin Films

scientific article published in 2017

Atomic-scale insights into electro-steric substitutional chemistry of cerium oxide

scientific article published on 24 September 2020

Automatic Migration Path Exploration for Multivalent Battery Cathodes using Geometrical Descriptors

scientific article published in 2021

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

scientific article published on 24 April 2015

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

Bandgap calculations and trends of organometal halide perovskites

scientific article published in August 2014

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

scientific article published on 24 October 2013

Calculated optical absorption of different perovskite phases

scientific article published in 2015

Carbon sp chains in graphene nanoholes

scientific article published on 21 February 2012

Computational screening of perovskite metal oxides for optimal solar light capture

scientific article published in 2012

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

Design and Synthesis of Ir/Ru Pyrochlore Catalysts for the Oxygen Evolution Reaction Based on Their Bulk Thermodynamic Properties

scientific article published on 01 October 2019

Determination of Conduction and Valence Band Electronic Structure of LaTiOx Ny Thin Film.

scientific article

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

scientific article published on 01 July 2018

Electrocatalytic transformation of HF impurity to H2 and LiF in lithium-ion batteries

Electronic Structure and Trap States of Two-Dimensional Ruddlesden–Popper Perovskites with the Relaxed Goldschmidt Tolerance Factor

scientific article published on 23 April 2020

Functional Role of Fe-Doping in Co-Based Perovskite Oxide Catalysts for Oxygen Evolution Reaction

scientific article published on 21 March 2019

Highly Active and Stable Iridium Pyrochlores for Oxygen Evolution Reaction

scholarly article by Dmitry Lebedev et al published 9 June 2017 in Chemistry of Materials

New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations

scientific article published on 21 August 2014

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

Oxidation of Ethylene Carbonate on Li Metal Oxide Surfaces

Oxygen Evolution Reaction on La1–xSrxCoO3Perovskites: A Combined Experimental and Theoretical Study of Their Structural, Electronic, and Electrochemical Properties

scientific article published on 12 November 2015

Performance of genetic algorithms in search for water splitting perovskites

scholarly article by Anubhav Jain et al published 24 May 2013 in Journal of Materials Science

Reproducibility in density functional theory calculations of solids

scientific article

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

scientific article published on 28 October 2013

Strain sensitivity of band gaps of Sn-containing semiconductors

scholarly article in Physical Review B, vol. 91 no. 4, January 2015

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

scientific article published on October 25, 2010

The atomic simulation environment-a Python library for working with atoms.

scientific article

Tribology of the lubricant quantized sliding state

scientific article published on 01 November 2009

Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds.

scientific article

Unraveling Thermodynamics, Stability, and Oxygen Evolution Activity of Strontium Ruthenium Perovskite Oxide

Vibrational characterization of dinaphthylpolyynes: a model system for the study of end-capped sp carbon chains

scientific article published on 01 November 2011

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