Sara Bonella, Ph.D.
Affiliations: | Boston University, Boston, MA, United States |
Area:
theoretical and computational chemistryGoogle:
"Sara Bonella"Mean distance: 9.8 | S | N | B | C | P |
Parents
Sign in to add mentor| David F. Coker | grad student | 2004 | Boston University | |
| (Semiclassical methods of non-adiabatic dynamics.) | ||||
BETA: Related publications
See more...
Publications
|
You can help our author matching system! If you notice any publications incorrectly attributed to this author, please sign in and mark matches as correct or incorrect. |
| Girardier DD, Vroylandt H, Bonella S, et al. (2023) Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models. The Journal of Chemical Physics. 159 |
| Plé T, Huppert S, Finocchi F, et al. (2021) Anharmonic spectral features via trajectory-based quantum dynamics: A perturbative analysis of the interplay between dynamics and sampling. The Journal of Chemical Physics. 155: 104108 |
| Mauger N, Plé T, Lagardère L, et al. (2021) Nuclear Quantum Effects in Liquid Water at Near Classical Computational Cost Using the Adaptive Quantum Thermal Bath. The Journal of Physical Chemistry Letters. 8285-8291 |
| Bonella S, Coretti A, Vuilleumier R, et al. (2020) Adiabatic motion and statistical mechanics via mass-zero constrained dynamics. Physical Chemistry Chemical Physics : Pccp |
| Plé T, Huppert S, Finocchi F, et al. (2019) Sampling the thermal Wigner density via a generalized Langevin dynamics. The Journal of Chemical Physics. 151: 114114 |
| Mangaud E, Huppert S, Plé T, et al. (2019) The Fluctuation-Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations. Journal of Chemical Theory and Computation |
| Coretti A, Bonella S, Ciccotti G. (2018) Communication: Constrained molecular dynamics for polarizable models. The Journal of Chemical Physics. 149: 191102 |
| Bonella S, Ferrario M, Ciccotti G. (2017) Thermal diffusion in binary mixtures: transient behavior and transport coefficients from equilibrium and non-equilibrium molecular dynamics. Langmuir : the Acs Journal of Surfaces and Colloids |
| Micciarelli M, Curchod BFE, Bonella S, et al. (2017) Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory. The Journal of Physical Chemistry. A |
| Basire M, Mouhat F, Fraux G, et al. (2017) Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics. The Journal of Chemical Physics. 146: 134102 |