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Sara Bonella

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Publications associées (34)

Time reversal and symmetries of time correlation functions

Sara Bonella, Alessandro Coretti

The time reversal invariance of classical dynamics is reconsidered in this paper with specific focus on its consequences for time correlation functions and associated properties such as transport coefficients. We show that, under fairly common assumptions ...

Taylor & Francis2018

Communication: Constrained molecular dynamics for polarizable models

Sara Bonella, Alessandro Coretti

A new algorithm to solve numerically the evolution of empirical shell models of polarizable systems is presented. It employs constrained molecular dynamics to satisfy exactly, at each time step, the crucial condition that the gradient of the potential with ...

2018

Quantum Correlations under Time Reversal and Incomplete Parity Transformations in the Presence of a Constant Magnetic Field

Sara Bonella

We derive the quantum analogues of some recently discovered symmetry relations for time correlation functions in systems subject to a constant magnetic field. The symmetry relations deal with the effect of time reversal and do not requireas in the formulat ...

Mdpi Ag2017

Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

Sara Bonella, Guillaume André Jean Fraux

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 be challenging in experiments and simulations when double pea ...

Amer Inst Physics2017

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Basile Curchod, Sara Bonella, Mohammadhassan Valadan

We present a detailed study of the excited state properties of 5-benzyluracil (5BU) in the gas phase and in implicit solvent using different electronic structure approaches ranging from time-dependent density functional theory in the linear response regime ...

2017

Thermal Diffusion in Binary Mixtures: Transient Behavior and Transport Coefficients from Equilibrium and Nonequilibrium Molecular Dynamics

Mauro Ferrario, Sara Bonella

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 a binary mixture subject to a constant thermal, gradient The Dy ...

Amer Chemical Soc2017

Time-reversal symmetry for systems in a constant external magnetic field

Sara Bonella, Alessandro Coretti

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 new symmetry operation that implies a new signature property for ...

Amer Physical Soc2017

Charge transport in superionic and melted AgI under a magnetic field studied via molecular dynamics

Sara Bonella, Luca Gagliardi

Charge transport in AgI subject to an external magnetic field is studied via computer simulations. We demonstrate that a recently developed algorithm can effectively complement problematic experiments to detect the ionic Hall effect, and identify previousl ...

Amer Physical Soc2016

Probabilistic Derivation of Spatiotemporal Correlation Functions in the Hydrodynamic Limit

Mauro Ferrario, Sara Bonella

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 of local macroscopic density fields evolved by hydrodynamic ...

Amer Chemical Soc2016

On the establishment of thermal diffusion in binary Lennard-Jones liquids

Mauro Ferrario, Sara Bonella

The establishment of thermal diffusion in an Ar-Kr Lennard-Jones mixture is investigated via dynamical non equilibrium molecular dynamics [G. Ciccotti, G. Jacucci, Phys. Rev. Lett. 35, 789 (1975)]. We observe, in particular, the evolution of the density an ...

Springer Heidelberg2016

Gas phase infrared spectra from quasi-classical Kubo time correlation functions

Sara Bonella

We generalise the recently developed phase integration method (PIM) to obtain a computable approximation of the Kubo expression for quantum time correlation functions. Our scheme combines exact sampling of the quantum thermal density with classical dynamic ...

Taylor & Francis2015

An introduction to the problem of bridging quantum and classical dynamics

Sara Bonella

Simulating the exact quantum dynamics of realistic interacting systems is presently a task beyond reach but for the smallest of them, as the numerical cost for solving the time-dependent Schrodinger equation scales exponentially with the number of degrees ...

Springer Heidelberg2015

Photophysics and Photochemistry of a DNA–Protein Cross-Linking Model: A Synergistic Approach Combining Experiments and Theory

Ursula Röthlisberger, Ivano Tavernelli, Sara Bonella, Mohammadhassan Valadan

The photophysical and photochemical properties of 5-benzyluracil and 5,6-benzyluracil, the latter produced by photocyclization of the former through irradiation with femtosecond UV laser pulses, are investigated both experimentally and theoretically. The a ...

2014

Time reversal symmetry in time-dependent correlation functions for systems in a constant magnetic field

Sara Bonella

A generalised time reversal symmetry for systems subject to a constant magnetic field is introduced, based on the analogy between the evolution equations of these systems and those of a system subject to shear. This generalisation makes it possible to deri ...

IOP Publishing - EPL Association2014

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