Charge fluctuations from molecular simulations in the constant-potential ensemble
Scalfi, Laura, Limmer, David T, Coretti, Alessandro, Bonella, Sara, Madden, Paul A, Salanne, Mathieu, Rotenberg, Benjamin
Published in Physical chemistry chemical physics : PCCP (20.05.2020)
Published in Physical chemistry chemical physics : PCCP (20.05.2020)
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Journal Article
Communication: Constrained molecular dynamics for polarizable models
Coretti, Alessandro, Bonella, Sara, Ciccotti, Giovanni
Published in The Journal of chemical physics (21.11.2018)
Published in The Journal of chemical physics (21.11.2018)
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Journal Article
Continuum mechanics from molecular dynamics via adiabatic time and length scale separation
DiCarlo, Antonio, Bonella, Sara, Ferrario, Mauro, Ciccotti, Giovanni
Published in Letters in mathematical physics (01.02.2023)
Published in Letters in mathematical physics (01.02.2023)
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Journal Article
OSSCAR, an open platform for collaborative development of computational tools for education in science
Du, Dou, Baird, Taylor J., Bonella, Sara, Pizzi, Giovanni
Published in Computer physics communications (01.01.2023)
Published in Computer physics communications (01.01.2023)
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Journal Article
Jupyter widgets and extensions for education and research in computational physics and chemistry
Du, Dou, Baird, Taylor J., Eimre, Kristjan, Bonella, Sara, Pizzi, Giovanni
Published in Computer physics communications (01.12.2024)
Published in Computer physics communications (01.12.2024)
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Journal Article
Analysis of the quantum-classical Liouville equation in the mapping basis
Nassimi, Ali, Bonella, Sara, Kapral, Raymond
Published in The Journal of chemical physics (07.10.2010)
Published in The Journal of chemical physics (07.10.2010)
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Journal Article
SDPhound, a Mutual Information-Based Method to Investigate Specificity-Determining Positions
Bonella, Sara, Rocchia, Walter, Amat, Pietro, Nifosí, Riccardo, Tozzini, Valentina
Published in Algorithms (01.06.2009)
Published in Algorithms (01.06.2009)
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Journal Article
Adiabatic motion and statistical mechanics mass-zero constrained dynamics
Bonella, Sara, Coretti, Alessandro, Vuilleumier, Rodolphe, Ciccotti, Giovanni
Published in Physical chemistry chemical physics : PCCP (20.05.2020)
Published in Physical chemistry chemical physics : PCCP (20.05.2020)
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Journal Article
Time reversal and symmetries of time correlation functions
Coretti, Alessandro, Bonella, Sara, Rondoni, Lamberto, Ciccotti, Giovanni
Published in Molecular physics (17.11.2018)
Published in Molecular physics (17.11.2018)
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Journal Article
The Fluctuation–Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations
Mangaud, Etienne, Huppert, Simon, Plé, Thomas, Depondt, Philippe, Bonella, Sara, Finocchi, Fabio
Published in Journal of chemical theory and computation (14.05.2019)
Published in Journal of chemical theory and computation (14.05.2019)
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Journal Article
Linearization approximations and Liouville quantum–classical dynamics
Bonella, Sara, Ciccotti, Giovanni, Kapral, Raymond
Published in Chemical physics letters (07.01.2010)
Published in Chemical physics letters (07.01.2010)
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Journal Article
Early Stage of the Dehydrogenation of NaAlH4 by Ab Initio Rare Event Simulations
Sterpone, Fabio, Bonella, Sara, Meloni, Simone
Published in Journal of physical chemistry. C (20.09.2012)
Published in Journal of physical chemistry. C (20.09.2012)
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