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All Publications

Displaying 8 results.
    • 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
    High-throughput calculations of charged point defect properties with semi-local density functional theory—performance benchmarks for materials screening applications
    Broberg, Danny Bystrom, Kyle Srivastava, Shivani Dahliah, Diana[UCL] Williamson, Benjamin A. D. Weston, Leigh Scanlon, David O. Rignanese, Gian-Marco[UCL] Dwaraknath, Shyam Varley, Joel Persson, Kristin A. Asta, Mark Hautier, Geoffroy[UCL] (2023) npj Computational Materials — Vol. 9, no.1, p. - (2023)
    • Journal article
    ChemEnv: a fast and robust coordination environment identification tool
    Waroquiers, David[UCL] George, Janine[UCL] Horton, Matthew Schenk, Stephan Persson, Kristin A. Rignanese, Gian-Marco[UCL] Gonze, Xavier[UCL] Hautier, Geoffroy[UCL] (2020) Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials — Vol. 76, no.4, p. 683-695 (2020)
    • Journal article
    First Principles Study of the Li–Bi–F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium
    Doe, Robert E. Persson, Kristin A. Hautier, Geoffroy Ceder, Gerbrand (2009) Electrochemical and Solid-State Letters — Vol. 12, no.7, p. A125 (2009)
    • 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
    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
    Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
    Evans, Matthew[UCL] Bergsma, Johan Merkys, Andrius Andersen, Casper W. Andersson, Oskar B. Beltrán, Daniel Blokhin, Evgeny Boland, Tara M. Castañeda Balderas, Rubén Choudhary, Kamal Díaz Díaz, Alberto Domínguez García, Rodrigo Eckert, Hagen Eimre, Kristjan Fuentes Montero, María Elena Krajewski, Adam M. Mortensen, Jens Jørgen Nápoles Duarte, José Manuel Pietryga, Jacob Qi, Ji Trejo Carrillo, Felipe de Jesús Vaitkus, Antanas Yu, Jusong Zettel, Adam de Castro, Pedro Baptista Carlsson, Johan Cerqueira, Tiago F. T. Divilov, Simon Hajiyani, Hamidreza Hanke, Felix Jose, Kevin Oses, Corey Riebesell, Janosh Schmidt, Jonathan Winston, Donald Xie, Christen Yang, Xiaoyu Bonella, Sara Botti, Silvana Curtarolo, Stefano Draxl, Claudia Fuentes Cobas, Luis Edmundo Hospital, Adam Liu, Zi-Kui Marques, Miguel A. L. Marzari, Nicola Morris, Andrew J. Ong, Shyue Ping Orozco, Modesto Persson, Kristin A. Thygesen, Kristian S. Wolverton, Chris Scheidgen, Markus Toher, Cormac Conduit, Gareth J. Pizzi, Giovanni Gražulis, Saulius Rignanese, Gian-Marco[UCL] Armiento, Rickard (2024) Digital Discovery — Vol. 3, no.8, p. 1509-1533 (2024)
    • Journal article
    Benchmarking density functional perturbation theory to enable high-throughput screening of materials for dielectric constant and refractive index
    Petousis, Ioannis Chen, W. Hautier, Geoffroy[UCL] Graf, Tanja Schladt, Thomas D. Persson, Kristin A. Prinz, Fritz B. (2016) Physical review. B, Condensed matter and materials physics — Vol. 93, no. 11, p. 115151 (2016)