Sara Bonella
Sara Bonella
Deputy Director, Centre Europeen de Calcul Atomique et Moleculaire EPF-Lausanne
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Cited by
LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism
S Bonella, DF Coker
The Journal of chemical physics 122 (19), 2005
Semiclassical implementation of the mapping Hamiltonian approach for nonadiabatic dynamics using focused initial distribution sampling
S Bonella, DF Coker
The Journal of chemical physics 118 (10), 4370-4385, 2003
A semiclassical limit for the mapping Hamiltonian approach to electronically nonadiabatic dynamics
S Bonella, DF Coker
The Journal of Chemical Physics 114 (18), 7778-7789, 2001
Linearized path integral approach for calculating nonadiabatic time correlation functions
S Bonella, D Montemayor, DF Coker
Proceedings of the National Academy of Sciences 102 (19), 6715-6719, 2005
Iterative linearized approach to nonadiabatic dynamics
ER Dunkel, S Bonella, DF Coker
The Journal of chemical physics 129 (11), 2008
MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems
A Marin-Laflèche, M Haefele, L Scalfi, A Coretti, T Dufils, G Jeanmairet, ...
Journal of Open Source Software 5 (53), 2373, 2020
Analysis of the quantum-classical Liouville equation in the mapping basis
A Nassimi, S Bonella, R Kapral
The Journal of chemical physics 133 (13), 2010
Charge fluctuations from molecular simulations in the constant-potential ensemble
L Scalfi, DT Limmer, A Coretti, S Bonella, PA Madden, M Salanne, ...
Physical Chemistry Chemical Physics 22 (19), 10480-10489, 2020
Theory and methods for rare events
S Bonella, S Meloni, G Ciccotti
The European Physical Journal B 85, 1-19, 2012
Semi-classical implementation of mapping Hamiltonian methods for general non-adiabatic problems
S Bonella, DF Coker
Chemical Physics 268 (1-3), 189-200, 2001
Linearization approximations and Liouville quantum–classical dynamics
S Bonella, G Ciccotti, R Kapral
Chemical Physics Letters 484 (4-6), 399-404, 2010
Trajectory Study of Supercollision Relaxation in Highly Vibrationally Excited Pyrazine and CO2
Z Li, R Sansom, S Bonella, DF Coker, AS Mullin
The Journal of Physical Chemistry A 109 (34), 7657-7666, 2005
Hydration structure of the quaternary ammonium cations
WI Babiaczyk, S Bonella, L Guidoni, G Ciccotti
The Journal of Physical Chemistry B 114 (46), 15018-15028, 2010
The fluctuation–dissipation theorem as a diagnosis and cure for zero-point energy leakage in quantum thermal bath simulations
E Mangaud, S Huppert, T Plé, P Depondt, S Bonella, F Finocchi
Journal of chemical theory and computation 15 (5), 2863-2880, 2019
Path integral based calculations of symmetrized time correlation functions. II
S Bonella, M Monteferrante, C Pierleoni, G Ciccotti
The Journal of chemical physics 133 (16), 2010
An Adiabatic Linearized Path Integral Approach for Quantum Time Correlation Functions: Electronic Transport in Metal− Molten Salt Solutions
MS Causo, G Ciccotti, D Montemayor, S Bonella, DF Coker
The Journal of Physical Chemistry B 109 (14), 6855-6865, 2005
Computing thermal Wigner densities with the phase integration method
J Beutier, D Borgis, R Vuilleumier, S Bonella
The Journal of Chemical Physics 141 (8), 2014
Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates
M Monteferrante, S Bonella, S Meloni, E Vanden-Eijnden, G Ciccotti
Scientific Modeling and Simulations, 187-206, 2009
Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics
M Basire, F Mouhat, G Fraux, A Bordage, JL Hazemann, M Louvel, ...
The Journal of Chemical Physics 146 (13), 2017
Time reversal symmetry in time-dependent correlation functions for systems in a constant magnetic field
S Bonella, G Ciccotti, L Rondoni
Europhysics Letters 108 (6), 60004, 2015
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