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Journal article

Analysis of hyperfine structure in chalcogen-doped silicon and germanium nanowires

Petretto, Guido[UCL] Massé, Andrea Fanciulli, Marco Debernardi, Alberto (2015) Physical Review B — Vol. 91, no.12, p. 125430 (2015)

Journal article

Common workflows for computing material properties using different quantum engines

Huber, Sebastiaan P. Bosoni, Emanuele Bercx, Marnik Bröder, Jens Degomme, Augustin Dikan, Vladimir Eimre, Kristjan Flage-Larsen, Espen Garcia, Alberto Genovese, Luigi Gresch, Dominik Johnston, Conrad Petretto, Guido[UCL] Poncé, Samuel[UCL] Rignanese, Gian-Marco[UCL] Sewell, Christopher J. Smit, Berend Tseplyaev, Vasily Uhrin, Martin Wortmann, Daniel Yakutovich, Aliaksandr V. Zadoks, Austin Zarabadi-Poor, Pezhman Zhu, Bonan Marzari, Nicola Pizzi, Giovanni (2021) npj Computational Materials — Vol. 7, no.136, p. 12 (2021)

Journal article

Amorphization mechanism of SrIrO3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization

Wan, Gang Freeland, John W. Kloppenburg, Jan[UCL] Petretto, Guido[UCL] Nelson, Jocienne N. Kuo, Ding-Yuan Sun, Cheng-Jun Wen, Jianguo Diulus, J. Trey Herman, Gregory S. Dong, Yongqi Kou, Ronghui Sun, Jingying Chen, Shuo Shen, Kyle M. Schlom, Darrell G. Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] Fong, Dillon D. Feng, Zhenxing Zhou, Hua Suntivich, Jin (2021) Science Advances — Vol. 7, no.2, p. eabc7323 (2021)

Journal article

Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures

Markov, Maxim[UCL] Alaerts, Louis[UCL] Pereira Coutada Miranda, Henrique[UCL] Petretto, Guido[UCL] Chen, Wei[UCL] George, Janine[UCL] Bousquet, Eric Ghosez, Philippe Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2021) Proceedings of the National Academy of Sciences — Vol. 118, no.17, p. e2026020118 (2021)

Journal article

The Limited Predictive Power of the Pauling Rules

George, Janine[UCL] Waroquiers, David[UCL] Di Stefano, Davide[UCL] Petretto, Guido[UCL] Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2020) Angewandte Chemie International Edition — Vol. 59, no.2-9, p. - (2020)

Journal article

Modeling symmetric and defect-free carbon schwarzites into various zeolite templates

Marazzi, Enrico[UCL] Ghojavand, Ali[UCL] Pirard, Jérémie[UCL] Petretto, Guido[UCL] Charlier, Jean-Christophe[UCL] Rignanese, Gian-Marco[UCL] (2023) Carbon — Vol. 215, no.-, p. 118385 (2023)

Journal article

Automated Bonding Analysis with Crystal Orbital Hamilton Populations

George, Janine[UCL] Petretto, Guido[UCL] Naik, Aakash Esters, Marco Jackson, Adam J. Nelson, Ryky Dronskowski, Richard Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] (2022) ChemPlusChem — Vol. -, no.-, p. e202200123 (2022)

Journal article

OPTIMADE, an API for exchanging materials data

Andersen, Casper W. Armiento, Rickard Blokhin, Evgeny Conduit, Gareth J. Dwaraknath, Shyam Evans, Matthew[UCL] Fekete, Adam[UCL] Gopakumar, Abhijith Gražulis, Saulius Merkys, Andrius Mohamed, Fawzi Oses, Corey Pizzi, Giovanni Rignanese, Gian-Marco[UCL] Scheidgen, Markus Talirz, Leopold Toher, Cormac Winston, Donald Aversa, Rossella Choudhary, Kamal Colinet, Pauline Curtarolo, Stefano Di Stefano, Davide[UCL] Draxl, Claudia Er, Suleyman Esters, Marco Fornari, Marco Giantomassi, Matteo[UCL] Govoni, Marco Hautier, Geoffroy[UCL] Hegde, Vinay Horton, Matthew K. Huck, Patrick Huhs, Georg Hummelshøj, Jens Kariryaa, Ankit Kozinsky, Boris Kumbhar, Snehal Liu, Mohan Marzari, Nicola Morris, Andrew J. Mostofi, Arash A. Persson, Kristin A. Petretto, Guido[UCL] Purcell, Thomas Ricci, Francesco[UCL] Rose, Frisco Scheffler, Matthias Speckhard, Daniel Uhrin, Martin Vaitkus, Antanas Villars, Pierre Waroquiers, David[UCL] Wolverton, Chris Wu, Michael Yang, Xiaoyu (2021) Scientific Data — Vol. 8, no.1, p. - (2021)

Journal article

First-principles investigation of CZTS Raman spectra

Ramkumar, Sriram P.[UCL] Petretto, Guido[UCL] Chen, Wei[UCL] Pereira Coutada Miranda, Henrique[UCL] Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] (2022) Physical Review Materials — Vol. 6, no.3, p. 035403 (2022)

Journal article

The importance of the shape of Cu2O nanocrystals on plasmon-enhanced oxygen evolution reaction in alkaline media

Nait Saada, Tamazouzt Pang, Liuqing Sravan Kumar, Kilaparthi H.B. Dourado, André D. Germano, Lucas D. Vicentini, Eduardo P.L. Batista, Ana G.S. de Oliveira-Filho, Antonio Dumeignil, Franck Paul, Sébastien[UCL] Wojcieszak, Robert Melinte, Sorin[UCL] Sandu, Georgiana[UCL] Petretto, Guido[UCL] Rignanese, Gian-Marco[UCL] Henrique Braga, Adriano F. Rosado, Taissa Meziane, Dalila Boukherroub, Rabah I. Córdoba de Torresi, Susana G.M. da Silva, Anderson Szunerits, Sabine (2021) Electrochimica Acta — Vol. 390, p. 138810 (2021)

Journal article

Jobflow: Computational Workflows Made Simple

Rosen, Andrew S. Gallant, Max George, Janine Riebesell, Janosh Sahasrabuddhe, Hrushikesh Shen, Jimmy-Xuan Wen, Mingjian Evans, Matthew[UCL] Petretto, Guido[UCL] Waroquiers, David Rignanese, Gian-Marco[UCL] Persson, Kristin A. Jain, Anubhav Ganose, Alex M. (2024) Journal of Open Source Software — Vol. 9, no.93, p. 5995 (2024)

Journal article

Combination of ab initio descriptors and machine learning approach for the prediction of the plasticity mechanisms in β-metastable Ti alloys

Coffigniez, Marion[UCL] De Breuck, Pierre-Paul[UCL] Choisez, Laurine[UCL] Marteleur, Matthieu[UCL] van Setten, Michiel[UCL] Petretto, Guido[UCL] Rignanese, Gian-Marco[UCL] Jacques, Pascal[UCL] (2024) Materials & Design — Vol. 239, p. 112801 (2024)

Journal article

How to verify the precision of density-functional-theory implementations via reproducible and universal workflows

Bosoni, Emanuele Beal, Louis Bercx, Marnik Blaha, Peter Blügel, Stefan Bröder, Jens Callsen, Martin Cottenier, Stefaan Degomme, Augustin Dikan, Vladimir Eimre, Kristjan Flage-Larsen, Espen Fornari, Marco Garcia, Alberto Genovese, Luigi Giantomassi, Matteo[UCL] Huber, Sebastiaan P. Janssen, Henning Kastlunger, Georg Krack, Matthias Kresse, Georg Kühne, Thomas D. Lejaeghere, Kurt Madsen, Georg K. H. Marsman, Martijn Marzari, Nicola Michalicek, Gregor Mirhosseini, Hossein Müller, Tiziano M. A. Petretto, Guido[UCL] Pickard, Chris J. Poncé, Samuel[UCL] Rignanese, Gian-Marco[UCL] Rubel, Oleg Ruh, Thomas Sluydts, Michael Vanpoucke, Danny E. P. Vijay, Sudarshan Wolloch, Michael Wortmann, Daniel Yakutovich, Aliaksandr V. Yu, Jusong Zadoks, Austin Zhu, Bonan Pizzi, Giovanni (2023) Nature Reviews Physics — Vol. 6, no.1, p. 45-58 (2023)

Journal article

Influence of Strain on the Surface–Oxygen Interaction and the Oxygen Evolution Reaction of SrIrO3

Kuo, Ding-Yuan Eom, C. John Kawasaki, Jason K. Petretto, Guido[UCL] Nelson, Jocienne N. Hautier, Geoffroy[UCL] Crumlin, Ethan J. Shen, Kyle M. Schlom, Darrell G. Suntivich, Jin (2018) The Journal of Physical Chemistry C — Vol. 122, no.8, p. 4359-4364 (2018)

Journal article

Metal phosphides as potential thermoelectric materials

Pöhls, Jan-Hendrik Faghaninia, Alireza Petretto, Guido[UCL] Aydemir, Umut Ricci, Francesco[UCL] Li, Guodong Wood, Max Ohno, Saneyuki Hautier, Geoffroy[UCL] Snyder, G. Jeffrey Rignanese, Gian-Marco[UCL] Jain, Anubhav White, Mary Anne (2017) Journal of Materials Chemistry C — Vol. 5, p. 12441-12456 (2017)

Journal article

Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective

Petretto, Guido[UCL] Gonze, Xavier[UCL] Hautier, Geoffroy[UCL] Rignanese, Gian-Marco[UCL] (2018) Computational Materials Science — Vol. 144, p. 331-337 (2018)

Journal article

Origin of the counterintuitive dynamic charge in the transition metal dichalcogenides

Pike, Nicholas A. Van Troeye, Benoît[UCL] Dewandre, Antoine Petretto, Guido[UCL] Gonze, Xavier[UCL] Rignanese, Gian-Marco[UCL] Verstraete, Matthieu J. (2017) Physical Review B — Vol. 95, no.20, p. 2201106-1 - 2201106-6 (2017)

Journal article

High-throughput density-functional perturbation theory phonons for inorganic materials

Petretto, Guido[UCL] Dwaraknath, Shyam Pereira Coutada Miranda, Henrique[UCL] Winston, Donald Giantomassi, Matteo[UCL] van Setten, Michiel[UCL] Gonze, Xavier[UCL] Persson, Kristin A. Hautier, Geoffroy[UCL] Rignanese, Gian-Marco[UCL] (2018) Scientific Data — Vol. 5, no.-, p. 180065 (2018)

Journal article

An Unlikely Route to Low Lattice Thermal Conductivity: Small Atoms in a Simple Layered Structure

Peng, Wanyue Petretto, Guido[UCL] Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] Zevalkink, Alexandra (2018) Joule — (2018)

Journal article

Oxygen evolution reaction electrocatalysis on SrIrO3grown using molecular beam epitaxy

Tang, Runbang Nie, Yuefeng Kawasaki, Jason K. Kuo, Ding-Yuan Petretto, Guido[UCL] Hautier, Geoffroy[UCL] Rignanese, Gian-Marco[UCL] Shen, Kyle M. Schlom, Darrell G. Suntivich, Jin (2016) Journal of Materials Chemistry A — (2016)

Journal article

FireWorks: A dynamic workflow system designed for high-throughput applications

Jain, A. Ong, S.P. Chen, W. Medasani, B. Qu, X. Kocher, M. Brafman, M. Petretto, Guido[UCL] Rignanese, Gian-Marco[UCL] Hautier, Geoffroy[UCL] Gunter, D. Persson, K.A. (2015) Concurrency and Computation: Practice & Experience — Vol. 27, no. 17, p. 5037-5059 (2015)

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