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Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

Sara Bonella , Alessandro Coretti , Rodolphe Vuilleumier , Giovanni Ciccotti
Physical Chemistry Chemical Physics, 2020, 22 (19), pp.10775-10785. ⟨10.1039/D0CP00163E⟩
Journal articles hal-04013985v1
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MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Alessandro Coretti , Camille Bacon , Roxanne Berthin , Alessandra Serva , Laura Scalfi et al.
Journal of Chemical Physics, 2022, 157 (18), pp.184801. ⟨10.1063/5.0101777⟩
Journal articles hal-03843736v1
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Mass-zero constrained dynamics for simulations based on orbital-free density functional theory

A. Coretti , T. Baird , R. Vuilleumier , S. Bonella
Journal of Chemical Physics, 2022, 157 (21), pp.214110. ⟨10.1063/5.0130117⟩
Journal articles hal-03921202v1