Publications by Sara Bonella | EPFL Graph Search

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Sara Bonella

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Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

OSSCAR, an open platform for collaborative development of computational tools for education in science

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Fluctuation Relations for Dissipative Systems in Constant External Magnetic Field: Theory and Molecular Dynamics Simulations

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Charge fluctuations from molecular simulations in the constant-potential ensemble

Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems

Fluctuation relations for systems in a constant magnetic field

The Fluctuation Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations