Zobrazeno 1 - 10
of 44
pro vyhledávání: '"Guido Petretto"'
Autor:
Victor Trinquet, Francesco Naccarato, Guillaume Brunin, Guido Petretto, Ludger Wirtz, Geoffroy Hautier, Gian-Marco Rignanese
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-10 (2024)
Abstract Optical materials play a key role in enabling modern optoelectronic technologies in a wide variety of domains such as the medical or the energy sector. Among them, nonlinear optical crystals are of primary importance to achieve a broader ran
Externí odkaz:
https://doaj.org/article/2326beaeefe947e4be4bc14acab109aa
Autor:
Casper W. Andersen, Rickard Armiento, Evgeny Blokhin, Gareth J. Conduit, Shyam Dwaraknath, Matthew L. Evans, Ádám Fekete, Abhijith Gopakumar, Saulius Gražulis, Andrius Merkys, Fawzi Mohamed, Corey Oses, Giovanni Pizzi, Gian-Marco Rignanese, Markus Scheidgen, Leopold Talirz, Cormac Toher, Donald Winston, Rossella Aversa, Kamal Choudhary, Pauline Colinet, Stefano Curtarolo, Davide Di Stefano, Claudia Draxl, Suleyman Er, Marco Esters, Marco Fornari, Matteo Giantomassi, Marco Govoni, Geoffroy Hautier, Vinay Hegde, Matthew K. Horton, Patrick Huck, Georg Huhs, Jens Hummelshøj, Ankit Kariryaa, Boris Kozinsky, Snehal Kumbhar, Mohan Liu, Nicola Marzari, Andrew J. Morris, Arash A. Mostofi, Kristin A. Persson, Guido Petretto, Thomas Purcell, Francesco Ricci, Frisco Rose, Matthias Scheffler, Daniel Speckhard, Martin Uhrin, Antanas Vaitkus, Pierre Villars, David Waroquiers, Chris Wolverton, Michael Wu, Xiaoyu Yang
Publikováno v:
Scientific Data, Vol 8, Iss 1, Pp 1-10 (2021)
Abstract The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the s
Externí odkaz:
https://doaj.org/article/195f6a32cdad4e099318119238e9d978
Autor:
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx, Jens Bröder, Augustin Degomme, Vladimir Dikan, Kristjan Eimre, Espen Flage-Larsen, Alberto Garcia, Luigi Genovese, Dominik Gresch, Conrad Johnston, Guido Petretto, Samuel Poncé, Gian-Marco Rignanese, Christopher J. Sewell, Berend Smit, Vasily Tseplyaev, Martin Uhrin, Daniel Wortmann, Aliaksandr V. Yakutovich, Austin Zadoks, Pezhman Zarabadi-Poor, Bonan Zhu, Nicola Marzari, Giovanni Pizzi
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-12 (2021)
Abstract The prediction of material properties based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation packages. This plurality of codes and methods
Externí odkaz:
https://doaj.org/article/ef56a83500024ae0acb300450c076df1
Autor:
Janine George, Guido Petretto, Aakash Naik, Marco Esters, Adam J. Jackson, Ryky Nelson, Richard Dronskowski, Gian‐Marco Rignanese, Geoffroy Hautier
Publikováno v:
ChemPlusChem. 87
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::51df2a5013330fadac0e34e4b8126886
https://doi.org/10.1002/cplu.202200245
https://doi.org/10.1002/cplu.202200245
Autor:
Robert Wojcieszak, Georgiana Sandu, Eduardo D. Vicentini, André H.B. Dourado, Franck Dumeignil, Adriano H. Braga, Antonio G. S. de Oliveira-Filho, Taissa F. Rosado, Kilaparthi Sravan Kumar, Anderson G.M. da Silva, Liuqing Pang, Dalila Meziane, Susana I. Córdoba de Torresi, Rabah Boukherroub, Sorin Melinte, Sébastien Paul, Tamazouzt Nait Saada, Sabine Szunerits, Lucas D. Germano, Guido Petretto, Ana Paula de Lima Batista, Gian-Marco Rignanese
Publikováno v:
Electrochimica Acta, Vol. 390, p. 138810 (2021)
Electrochimica Acta
Electrochimica Acta, Elsevier, 2021, 390, pp.138810. ⟨10.1016/j.electacta.2021.138810⟩
Electrochimica Acta, 2021, 390, pp.138810. ⟨10.1016/j.electacta.2021.138810⟩
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
Electrochimica Acta
Electrochimica Acta, Elsevier, 2021, 390, pp.138810. ⟨10.1016/j.electacta.2021.138810⟩
Electrochimica Acta, 2021, 390, pp.138810. ⟨10.1016/j.electacta.2021.138810⟩
Repositório Institucional da USP (Biblioteca Digital da Produção Intelectual)
Universidade de São Paulo (USP)
instacron:USP
International audience; Cu2O nanostructures of cubic or octahedral shape as well as decorated with gold nanoparticles were synthesized by a chemical process. The electrochemical activity of these nanostructures for the oxygen evolution reaction (OER)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4549e1afde8faa5f8c68d3d4ef21ab71
https://hdl.handle.net/2078.1/249120
https://hdl.handle.net/2078.1/249120
Autor:
Darrell G. Schlom, John W. Freeland, Dillon D. Fong, Shuo Chen, Ronghui Kou, Zhenxing Feng, Jin Suntivich, Guido Petretto, Cheng-Jun Sun, Gang Wan, Kyle Shen, J. Trey Diulus, Gregory S. Herman, Jingying Sun, Gian-Marco Rignanese, Geoffroy Hautier, Jianguo Wen, Ding-Yuan Kuo, Hua Zhou, Jocienne N. Nelson, Jan Kloppenburg, Yongqi Dong
Publikováno v:
Science Advances
The transformation from crystalline SrIrO3 to active amorphous iridium oxide electrocatalyst occurs via the lattice oxygen redox.
The use of renewable electricity to prepare materials and fuels from abundant molecules offers a tantalizing opport
The use of renewable electricity to prepare materials and fuels from abundant molecules offers a tantalizing opport
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4ff2f725e970ad77511068b2d7b0e97
https://pubmed.ncbi.nlm.nih.gov/33523986
https://pubmed.ncbi.nlm.nih.gov/33523986
Autor:
Marc Torrent, Nicholas A. Pike, Fabien Bruneval, Henrique Pereira Coutada Miranda, Alessandra Romero, Fabio Ricci, Matteo Giantomassi, Alexandre Martin, Xavier Gonze, Yannick Gillet, Massimiliano Stengel, Lucas Baguet, François Bottin, Francesco Naccarato, Benoit Van Troeye, Tonatiuh Rangel, Olivier Gingras, Guido Petretto, Eric Bousquet, Bernard Amadon, Damien Caliste, Cyrus E. Dreyer, D. R. Hamann, Thomas Applencourt, Guillaume Brunin, Jules Denier, Josef W. Zwanziger, Miquel Royo, Gabriel Antonius, Jordan Bieder, Matthieu J. Verstraete, Julia Wiktor, Valentin Planes, Douglas C. Allan, Gérald Jomard, F. Jollet, Sergei Prokhorenko, Gian-Marco Rignanese, Geoffroy Hautier, Michiel van Setten, Michel Côté, Philippe Ghosez, J. Bouchet
Publikováno v:
The Journal of Chemical Physics, Vol. 152, no.12, p. 124102 (2020)
BASE-Bielefeld Academic Search Engine
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Journal of Chemical Physics
Journal of Chemical Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Recercat. Dipósit de la Recerca de Catalunya
instname
Digital.CSIC. Repositorio Institucional del CSIC
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
The Journal of Chemical Physics
BASE-Bielefeld Academic Search Engine
Recercat: Dipósit de la Recerca de Catalunya
Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya)
Journal of Chemical Physics
Journal of Chemical Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Journal of Chemical Physics, American Institute of Physics, 2020, 152, pp.124102. ⟨10.1063/1.5144261⟩
Recercat. Dipósit de la Recerca de Catalunya
instname
Digital.CSIC. Repositorio Institucional del CSIC
Dipòsit Digital de Documents de la UAB
Universitat Autònoma de Barcelona
The Journal of Chemical Physics
Paper published as part of the special topic on Electronic Structure Software
ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theor
ABINIT is probably the first electronic-structure package to have been released under an open-source license about 20 years ago. It implements density functional theor
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc5f9a012fda203a7866ae56c16c06c9
https://hdl.handle.net/2078.1/228535
https://hdl.handle.net/2078.1/228535
Autor:
Jules Denier, Benoit Van Troeye, Guillaume Brunin, Miguel A. L. Marques, Yann Pouillon, Nicole Helbig, Alessandra Romero, Henrique Pereira Coutada Miranda, Alexandre Martin, William Lafargue-Dit-Hauret, Geoffroy Hautier, Jean-Michel Beuken, Michael Marcus Schmitt, Bernard Amadon, Olivier Gingras, Xavier Gonze, Kurt Lejaeghere, Cyril Martins, Gabriel Antonius, Xu He, Grégory Geneste, Nils Brouwer, Valentin Planes, Frédéric Arnardi, Jordan Bieder, Jean-Baptiste Charraud, J. Bouchet, Francesco Naccarato, Wei Chen, Yongchao Jia, F. Jollet, Kristin A. Persson, Michiel van Setten, Théo Cavignac, Marc Torrent, Fabien Bruneval, Lucas Baguet, Guido Petretto, Michel Côté, Philippe Ghosez, François Bottin, Fabio Ricci, D. R. Hamann, Josef W. Zwanziger, Yannick Gillet, Matthieu J. Verstraete, Gian-Marco Rignanese, Natalie Holzwarth, Sergei Prokhorenko, Eric Bousquet, G. Zérah, Matteo Giantomassi, Stefaan Cottenier
Publikováno v:
Computer Physics Communications, Vol. 248, no.-, p. 107042 (2020)
Computer Physics Communications
Computer Physics Communications, Elsevier, 2020, 248, pp.107042. ⟨10.1016/j.cpc.2019.107042⟩
Computer Physics Communications, 2020, 248, pp.107042. ⟨10.1016/j.cpc.2019.107042⟩
Computer Physics Communications
Computer Physics Communications, Elsevier, 2020, 248, pp.107042. ⟨10.1016/j.cpc.2019.107042⟩
Computer Physics Communications, 2020, 248, pp.107042. ⟨10.1016/j.cpc.2019.107042⟩
Abinit is a material- and nanostructure-oriented package that implements density-functional theory (DFT) and many-body perturbation theory (MBPT) to find, from first principles, numerous properties including total energy, electronic structure, vibrat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::753ab5b20b4bc5c3f8cd1c1ad1b75100
https://hdl.handle.net/2078.1/225653
https://hdl.handle.net/2078.1/225653
Autor:
David Waroquiers, Gian-Marco Rignanese, Geoffroy Hautier, Guido Petretto, Davide Di Stefano, Janine George
Publikováno v:
Angewandte Chemie International Edition
Angewandte Chemie (International Ed. in English)
Angewandte Chemie International Edition, Vol. 59, no.2-9, p.-(2020)
Angewandte Chemie (International Ed. in English)
Angewandte Chemie International Edition, Vol. 59, no.2-9, p.-(2020)
The Pauling rules have been used for decades to rationalise the crystal structures of ionic compounds. Despite their importance, there has been no statistical assessment of the performances of these five empirical rules so far. Here, we rigorously an
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::048127c6e2b6d88dec44be9de4b0195f
https://doi.org/10.26434/chemrxiv.9255446
https://doi.org/10.26434/chemrxiv.9255446
Publikováno v:
Computational Materials Science. 144:331-337
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning techniques
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9c85d4534be1c109a7d0ba9b0854b09e
https://doi.org/10.1016/j.commatsci.2017.12.040
https://doi.org/10.1016/j.commatsci.2017.12.040