Sara Bonella

Sara Bonella

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Sara Bonella

Sara Bonella

Publications by authors named "Sara Bonella"

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Adiabatic motion and statistical mechanics via mass-zero constrained dynamics.

Phys Chem Chem Phys 2020 Mar 16. Epub 2020 Mar 16.

Institute for Applied Computing "Mauro Picone" (IAC), CNR Via dei Taurini 19, 00185 Rome, Italy and Università di Roma La Sapienza, Ple. A. Moro 5, 00185 Roma, Italy and School of Physics, University College of Dublin UCD-Belfield, Dublin 4, Ireland.

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http://dx.doi.org/10.1039/d0cp00163eDOI Listing
March 2020

Charge fluctuations from molecular simulations in the constant-potential ensemble.

Phys Chem Chem Phys 2020 Jan 7. Epub 2020 Jan 7.

Sorbonne Université, CNRS, Physicochimie des Électrolytes et Nanosystèmes Interfaciaux, F-75005 Paris, France. and Réseau sur le Stockage Electrochimique de l'Energie (RS2E), FR CNRS 3459, France.

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http://dx.doi.org/10.1039/c9cp06285hDOI Listing
January 2020

Sampling the thermal Wigner density via a generalized Langevin dynamics.

J Chem Phys 2019 Sep;151(11):114114

CECAM Centre Européen de Calcul Atomique et Moléculaire, École Polytechnique Fédérale de Lausanne, Batochimie, Avenue Forel 2, 1015 Lausanne, Switzerland.

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http://dx.doi.org/10.1063/1.5099246DOI Listing
September 2019

The Fluctuation-Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations.

J Chem Theory Comput 2019 May 17;15(5):2863-2880. Epub 2019 Apr 17.

Sorbonne Université, CNRS - UMR 7588 , Institut des NanoSciences de Paris, INSP , 4 Place Jussieu , F-75005 Paris , France.

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http://dx.doi.org/10.1021/acs.jctc.8b01164DOI Listing
May 2019

Communication: Constrained molecular dynamics for polarizable models.

J Chem Phys 2018 Nov;149(19):191102

Institute for Applied Computing "Mauro Picone" (IAC), CNR Via dei Taurini 19, 00185 Rome, Italy.

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http://dx.doi.org/10.1063/1.5055704DOI Listing
November 2018

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

Langmuir 2017 10 4;33(42):11281-11290. Epub 2017 Oct 4.

Institute for Applied Mathematics "Mauro Picone" (IAC), CNR , Via dei Taurini 19, 00185 Rome, Italy.

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http://dx.doi.org/10.1021/acs.langmuir.7b02565DOI Listing
October 2017

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

Phys Rev E 2017 Jul 31;96(1-1):012160. Epub 2017 Jul 31.

Institute for Applied Computing "Mauro Picone" (IAC), CNR, Via dei Taurini 19, 00185 Rome, Italy; School of Physics, University College of Dublin UCD-Belfield, Dublin 4, Ireland; and Università di Roma La Sapienza, Ple. A. Moro 5, 00185 Roma, Italy.

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http://dx.doi.org/10.1103/PhysRevE.96.012160DOI Listing
July 2017

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

J Chem Phys 2017 Apr;146(13):134102

Département de Chimie, CNRS, PASTEUR, Ecole Normale Supérieure, PSL Research University, UPMC Univ Paris 06, 24 Rue Lhomond, 75005 Paris, France.

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http://dx.doi.org/10.1063/1.4979199DOI Listing
April 2017

Probabilistic Derivation of Spatiotemporal Correlation Functions in the Hydrodynamic Limit.

J Phys Chem B 2016 Mar 19;120(8):1996-2000. Epub 2016 Jan 19.

Dipartimento di Scienze Fisiche e Chimiche, University of L'Aquila , 67100 L'Aquila, Italy.

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http://dx.doi.org/10.1021/acs.jpcb.5b10066DOI Listing
March 2016

Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method.

J Chem Phys 2013 Feb;138(5):054118

Department of Physics, University of Rome La Sapienza, Ple A. Moro 2, 00185 Rome, Italy.

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http://dx.doi.org/10.1063/1.4789760DOI Listing
February 2013

A statistical mechanics handbook for protein-ligand binding simulation.

Front Biosci (Schol Ed) 2013 Jan 1;5:478-95. Epub 2013 Jan 1.

Drug Discovery and Development, Istituto Italiano di Tecnologia, Genova, Italy.

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http://dx.doi.org/10.2741/s384DOI Listing
January 2013

The quantum free energy barrier for hydrogen vacancy diffusion in Na3AlH6.

Phys Chem Chem Phys 2012 Nov 15;14(44):15458-63. Epub 2012 Oct 15.

Dipartimento di Fisica Università La Sapienza, P.le A. Moro 5, 00185 Roma, Italy.

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http://dx.doi.org/10.1039/c2cp42536jDOI Listing
November 2012

Silver self aggregation in a nanodevice for enhanced Raman spectroscopy: experiments vs. simplified modeling via molecular dynamics.

Nanoscale 2012 Apr 6;4(7):2362-71. Epub 2012 Mar 6.

Dipartimento di Fisica, Università La Sapienza, Piazzale Aldo Moro 2, 00185 Roma, Italy.

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http://dx.doi.org/10.1039/c2nr30145hDOI Listing
April 2012

Short range hydrogen diffusion in Na3AlH6.

Phys Chem Chem Phys 2011 Jun 11;13(22):10546-55. Epub 2011 Apr 11.

Dipartimento di Fisica Università La Sapienza, P.le A. Moro 5, Roma, Italy.

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http://dx.doi.org/10.1039/c0cp02852eDOI Listing
June 2011

Hydration structure of the quaternary ammonium cations.

J Phys Chem B 2010 Nov 28;114(46):15018-28. Epub 2010 Oct 28.

Dipartimento di Scienze Biochimiche A. Rossi Fanelli, Università La Sapienza, Piazzale Aldo Moro 5, 00185 Roma, Italy.

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http://dx.doi.org/10.1021/jp106282wDOI Listing
November 2010

Analysis of the quantum-classical Liouville equation in the mapping basis.

J Chem Phys 2010 Oct;133(13):134115

Department of Chemistry, Chemical Physics Theory Group, University of Toronto, Toronto, Ontario M5S 3H6, Canada.

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http://www.chem.utoronto.ca/~rkapral/Papers/mqc-ali-map3-JCP
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http://scitation.aip.org/content/aip/journal/jcp/133/13/10.1
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http://dx.doi.org/10.1063/1.3480018DOI Listing
October 2010

An adiabatic linearized path integral approach for quantum time-correlation functions II: a cumulant expansion method for improving convergence.

J Phys Chem B 2006 Aug;110(32):16026-34

Dipartimento di Fisica, Università La Sapienza, Piazzale Aldo Moro 2, 00185 Roma, Italy.

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http://dx.doi.org/10.1021/jp061725dDOI Listing
August 2006

Trajectory study of supercollision relaxation in highly vibrationally excited pyrazine and CO2.

J Phys Chem A 2005 Sep;109(34):7657-66

Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA.

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http://dx.doi.org/10.1021/jp0525336DOI Listing
September 2005

Linearized path integral approach for calculating nonadiabatic time correlation functions.

Proc Natl Acad Sci U S A 2005 May 4;102(19):6715-9. Epub 2005 Apr 4.

Department of Chemistry, Boston University, 590 Commonwealth Avenue, Boston, MA 02215, USA.

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http://dx.doi.org/10.1073/pnas.0408326102DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC1100750PMC
May 2005

An adiabatic linearized path integral approach for quantum time correlation functions: electronic transport in metal-molten salt solutions.

J Phys Chem B 2005 Apr;109(14):6855-65

Dipartimento di Fisica, Università "La Sapienza", Piazzale Aldo Moro, 2, 00185 Roma, Italy.

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http://dx.doi.org/10.1021/jp045208bDOI Listing
April 2005