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- Ali Mohammad Nassimi, Sara Bonella, Raymond Kapral
- The Journal of chemical physics
- 2010

The quantum-classical Liouville equation provides a description of the dynamics of a quantum subsystem coupled to a classical environment. Representing this equation in the mapping basis leads to aâ€¦ (More)

- Sara Bonella, Alessandro Coretti, Lamberto Rondoni, Giovanni Ciccotti
- Physical review. E
- 2017

The time-reversal properties of charged systems in a constant external magnetic field are reconsidered in this paper. We show that the evolution equations of the system are invariant under a newâ€¦ (More)

- Maria Serena Causo, Giovanni Ciccotti, Sara Bonella, Rodolphe Vuilleumier
- The journal of physical chemistry. B
- 2006

Linearized mixed quantum-classical simulations are a promising approach for calculating time-correlation functions. At the moment, however, they suffer from some numerical problems that mayâ€¦ (More)

- Michele Monteferrante, Sara Bonella, Giovanni Ciccotti
- Physical chemistry chemical physics : PCCP
- 2011

Ab initio free energy and rate calculations are performed to investigate two activated mobility processes observed, respectively, in neutron scattering and anelastic spectroscopy experiments onâ€¦ (More)

- Adolfo B Poma, Michele Monteferrante, Sara Bonella, Giovanni Ciccotti
- Physical chemistry chemical physics : PCCP
- 2012

The path integral single sweep method is used to assess quantum effects on the free energy barrier for hydrogen vacancy diffusion in a defective Na(3)AlH(6) crystal. This process has beenâ€¦ (More)

- Giovanni Ciccotti, Sara Bonella, Mauro Ferrario, Carlo Pierleoni
- The journal of physical chemistry. B
- 2016

In this paper, we use probability theory to prove in suitable conditions the equivalence of equilibrium time correlation functions of microscopic density fields with the time correlation functions ofâ€¦ (More)

- Sara Bonella, Daniel Montemayor, David F Coker
- Proceedings of the National Academy of Sciencesâ€¦
- 2005

We show that quantum time correlation functions including electronically nonadiabatic effects can be computed by using an approach in which their path integral expression is linearized in theâ€¦ (More)

- Sara Bonella, Mauro Ferrario, Giovanni Ciccotti
- Langmuir : the ACS journal of surfaces andâ€¦
- 2017

Equilibrium and nonequilibrium molecular dynamics simulations are combined to compute the full set of coefficients that appear in the phenomenological equations describing thermal transport in aâ€¦ (More)

- Marie Basire, FÃ©lix Mouhat, +6 authors Rodolphe Vuilleumier
- The Journal of chemical physics
- 2017

Vibrational spectroscopy is a fundamental tool to investigate local atomic arrangements and the effect of the environment, provided that the spectral features can be correctly assigned. This can beâ€¦ (More)

- Wojtek Iwo Babiaczyk, Sara Bonella, Leonardo Guidoni, Giovanni Ciccotti
- The journal of physical chemistry. B
- 2010

Two indicators of the hydropathicity of small solutes are introduced and tested by molecular dynamics simulations. These indicators are defined as probabilities of the orientation of water molecules'â€¦ (More)

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