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Sara Bonella

centre national de la recherche scientifique (cnrs)

24H-index
91Paper Count
1.8KCitation Count
Published Papers 27
Publication Date
A tale of two codes: CUDA vs OpenACC for mass-zero constrained dynamics
err2025-04-01
err0
PREAI
errVignolo, Alessia; Baird, Taylor James; Spiga, Filippo; Canevari, Claudia; Coretti, Alessandro; Vuilleumier, Rodolphe; Cavalli, Andrea; Bonella, Sara; Decherchi, Sergio
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Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
err2024-01-01
err9
errOAAI
errEvans, Matthew L.; Bergsma, Johan; Merkys, Andrius; Andersen, Casper W.; Andersson, Oskar B.; Beltran, Daniel; Blokhin, Evgeny; Boland, Tara M.; Castaneda Balderas, Ruben; Choudhary, Kamal; Diaz Diaz, Alberto; Dominguez Garcia, Rodrigo; Eckert, Hagen; Eimre, Kristjan; Fuentes Montero, Maria Elena; Krajewski, Adam M.; Mortensen, Jens Jorgen; Napoles Duarte, Jose Manuel; Pietryga, Jacob; Qi, Ji; Trejo Carrillo, Felipe de Jesus; 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; Grazulis, Saulius; Rignanese, Gian-Marco; Armiento, Rickard
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Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models
err2023-10-26
err1
PREAI
errGirardier, David Daniel; Vroylandt, Hadrien; Bonella, Sara; Pietrucci, Fabio
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MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes
err2022-11-08
err33
errOAAI
errCoretti, Alessandro; Bacon, Camille; Berthin, Roxanne; Serva, Alessandra; Scalfi, Laura; Chubak, Iurii; Goloviznina, Kateryna; Haefele, Matthieu; Marin-Lafleche, Abel; Rotenberg, Benjamin; Bonella, Sara; Salanne, Mathieu
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Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems
err2020-05-15
err17
errOAAI
errCoretti, A.; Scalfi, L.; Bacon, C.; Rotenberg, B.; Vuilleumier, R.; Ciccotti, G.; Salanne, M.; Bonella, S.
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Sampling the thermal Wigner density via a generalized Langevin dynamics
err2019-09-20
err13
errOAAI
errPie, Thomas; Huppert, Simon; Finocchi, Fabio; Depondt, Philippe; Bonella, Sara
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The Fluctuation Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations
err2019-04-02
err20
errOAAI
errMangaud, Etienne; Huppert, Simon; Ple, Thomas; Depondt, Philippe; Bonella, Sara; Finocchi, Fabio
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Communication: Constrained molecular dynamics for polarizable models
err2018-11-20
err15
errOAAI
errCoretti, Alessandro; Bonella, Sara; Ciccotti, Giovanni
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Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics
err2017-04-03
err21
PREAI
errBasire, Marie; Mouhat, Felix; Fraux, Guillaume; Bordage, Amelie; Hazemann, Jean-Louis; Louvel, Marion; Spezia, Riccardo; Bonella, Sara; Vuilleumier, Rodolphe
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Computing thermal Wigner densities with the phase integration method
err2014-08-22
err17
PREAI
errBeutier, J.; Borgis, D.; Vuilleumier, R.; Bonella, S.
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Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method
err2013-02-07
err11
PREAI
errMonteferrante, Michele; Bonella, Sara; Ciccotti, Giovanni
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Silver self aggregation in a nanodevice for enhanced Raman spectroscopy: experiments vs. simplified modeling via molecular dynamics
err2012-01-01
err6
PREAI
errBabiaczyk, Wojtek Iwo; Bonella, Sara; Ciccotti, Giovanni; Coluccio, Maria Laura; Gentile, Francesco; Di Fabrizio, Enzo
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Path integral based calculations of symmetrized time correlation functions. I.
err2010-10-25
err19
PREAI
errBonella, S.; Monteferrante, M.; Pierleoni, C.; Ciccotti, G.
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Path integral based calculations of symmetrized time correlation functions. II
err2010-10-25
err17
PREAI
errBonella, S.; Monteferrante, M.; Pierleoni, C.; Ciccotti, G.
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