2019
|
Etienne Mangaud; Simon Huppert; Thomas Plé; Philippe Depondt; Sara Bonella; Fabio Finocchi The fluctuation-dissipation theorem as a diagnosis and cure for zero-point energy leakage in quantum thermal bath simulations (Journal Article) In: Journal of chemical theory and computation, 2019. @article{mangaud2019fluctuation,
title = {The fluctuation-dissipation theorem as a diagnosis and cure for zero-point energy leakage in quantum thermal bath simulations},
author = {Etienne Mangaud and Simon Huppert and Thomas Plé and Philippe Depondt and Sara Bonella and Fabio Finocchi},
doi = {10.1021/acs.jctc.8b01164},
year = {2019},
date = {2019-01-01},
journal = {Journal of chemical theory and computation},
publisher = {ACS Publications},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2018
|
Alessandro Coretti; Sara Bonella; Giovanni Ciccotti Communication: Constrained molecular dynamics for polarizable models (Journal Article) In: The Journal of chemical physics, 149 (19), pp. 191102, 2018. @article{coretti2018communication,
title = {Communication: Constrained molecular dynamics for polarizable models},
author = {Alessandro Coretti and Sara Bonella and Giovanni Ciccotti},
doi = {10.1063/1.5055704},
year = {2018},
date = {2018-01-01},
journal = {The Journal of chemical physics},
volume = {149},
number = {19},
pages = {191102},
publisher = {AIP Publishing},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
M Malis; Kl P Barkoutsos; M Ganzhorn; S Filipp; DJ Egger; S Bonella; I Tavernelli Local control theory for superconducting qubits (Journal Article) In: arXiv preprint arXiv:1808.10773, 2018. @article{malis2018local,
title = {Local control theory for superconducting qubits},
author = {M Malis and Kl P Barkoutsos and M Ganzhorn and S Filipp and DJ Egger and S Bonella and I Tavernelli},
year = {2018},
date = {2018-01-01},
journal = {arXiv preprint arXiv:1808.10773},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Alessandro Coretti; Sara Bonella; Lamberto Rondoni; Giovanni Ciccotti Time reversal and symmetries of time correlation functions (Journal Article) In: Molecular Physics, 116 (21-22), pp. 3097–3103, 2018. @article{coretti2018time,
title = {Time reversal and symmetries of time correlation functions},
author = {Alessandro Coretti and Sara Bonella and Lamberto Rondoni and Giovanni Ciccotti},
year = {2018},
date = {2018-01-01},
journal = {Molecular Physics},
volume = {116},
number = {21-22},
pages = {3097--3103},
publisher = {Taylor & Francis},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2017
|
M Micciarelli; BFE Curchod; S Bonella; C Altucci; M Valadan; U Rothlisberger; I Tavernelli Characterization of the photochemical properties of 5-benzyluracil via time-dependent density functional theory (Journal Article) In: The Journal of Physical Chemistry A, 121 (20), pp. 3909–3917, 2017. @article{micciarelli2017characterization,
title = {Characterization of the photochemical properties of 5-benzyluracil via time-dependent density functional theory},
author = {M Micciarelli and BFE Curchod and S Bonella and C Altucci and M Valadan and U Rothlisberger and I Tavernelli},
year = {2017},
date = {2017-01-01},
journal = {The Journal of Physical Chemistry A},
volume = {121},
number = {20},
pages = {3909--3917},
publisher = {ACS Publications},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Paolo Gregorio; Sara Bonella; Lamberto Rondoni Quantum Correlations under Time Reversal and Incomplete Parity Transformations in the Presence of a Constant Magnetic Field (Journal Article) In: Symmetry, 9 (7), pp. 120, 2017. @article{gregorio2017quantum,
title = {Quantum Correlations under Time Reversal and Incomplete Parity Transformations in the Presence of a Constant Magnetic Field},
author = {Paolo Gregorio and Sara Bonella and Lamberto Rondoni},
year = {2017},
date = {2017-01-01},
journal = {Symmetry},
volume = {9},
number = {7},
pages = {120},
publisher = {Multidisciplinary Digital Publishing Institute},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Sara Bonella; Mauro Ferrario; Giovanni Ciccotti Thermal diffusion in binary mixtures: Transient behavior and transport coefficients from equilibrium and nonequilibrium molecular dynamics (Journal Article) In: Langmuir, 33 (42), pp. 11281–11290, 2017. @article{bonella2017thermal,
title = {Thermal diffusion in binary mixtures: Transient behavior and transport coefficients from equilibrium and nonequilibrium molecular dynamics},
author = {Sara Bonella and Mauro Ferrario and Giovanni Ciccotti},
year = {2017},
date = {2017-01-01},
journal = {Langmuir},
volume = {33},
number = {42},
pages = {11281--11290},
publisher = {ACS Publications},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Sara Bonella; Alessandro Coretti; Lamberto Rondoni; Giovanni Ciccotti Time-reversal symmetry for systems in a constant external magnetic field (Journal Article) In: Physical Review E, 96 (1), pp. 012160, 2017. @article{bonella2017time,
title = {Time-reversal symmetry for systems in a constant external magnetic field},
author = {Sara Bonella and Alessandro Coretti and Lamberto Rondoni and Giovanni Ciccotti},
year = {2017},
date = {2017-01-01},
journal = {Physical Review E},
volume = {96},
number = {1},
pages = {012160},
publisher = {APS},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Marie Basire; Félix Mouhat; Guillaume Fraux; Amélie Bordage; Jean-Louis Hazemann; Marion Louvel; Riccardo Spezia; Sara Bonella; Rodolphe Vuilleumier Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics (Journal Article) In: The Journal of chemical physics, 146 (13), pp. 134102, 2017. @article{basire2017fermi,
title = {Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics},
author = {Marie Basire and Félix Mouhat and Guillaume Fraux and Amélie Bordage and Jean-Louis Hazemann and Marion Louvel and Riccardo Spezia and Sara Bonella and Rodolphe Vuilleumier},
year = {2017},
date = {2017-01-01},
journal = {The Journal of chemical physics},
volume = {146},
number = {13},
pages = {134102},
publisher = {AIP Publishing},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2016
|
Giovanni Ciccotti; Sara Bonella; Mauro Ferrario; Carlo Pierleoni Probabilistic derivation of spatiotemporal correlation functions in the hydrodynamic limit (Journal Article) In: The Journal of Physical Chemistry B, 120 (8), pp. 1996–2000, 2016. @article{ciccotti2016probabilistic,
title = {Probabilistic derivation of spatiotemporal correlation functions in the hydrodynamic limit},
author = {Giovanni Ciccotti and Sara Bonella and Mauro Ferrario and Carlo Pierleoni},
year = {2016},
date = {2016-01-01},
journal = {The Journal of Physical Chemistry B},
volume = {120},
number = {8},
pages = {1996--2000},
publisher = {ACS Publications},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Mauro Ferrario; S Bonella; G Ciccotti On the establishment of thermal diffusion in binary Lennard-Jones liquids (Journal Article) In: The European Physical Journal Special Topics, 225 (8-9), pp. 1629–1642, 2016. @article{ferrario2016establishment,
title = {On the establishment of thermal diffusion in binary Lennard-Jones liquids},
author = {Mauro Ferrario and S Bonella and G Ciccotti},
year = {2016},
date = {2016-01-01},
journal = {The European Physical Journal Special Topics},
volume = {225},
number = {8-9},
pages = {1629--1642},
publisher = {Springer},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Luca Gagliardi; Sara Bonella Charge transport in superionic and melted AgI under a magnetic field studied via molecular dynamics (Journal Article) In: Physical Review B, 94 (13), pp. 134426, 2016. @article{gagliardi2016charge,
title = {Charge transport in superionic and melted AgI under a magnetic field studied via molecular dynamics},
author = {Luca Gagliardi and Sara Bonella},
year = {2016},
date = {2016-01-01},
journal = {Physical Review B},
volume = {94},
number = {13},
pages = {134426},
publisher = {APS},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2015
|
S Bonella; G Ciccotti; L Rondoni Time reversal symmetry in time-dependent correlation functions for systems in a constant magnetic field (Journal Article) In: EPL (Europhysics Letters), 108 (6), pp. 60004, 2015. @article{bonella2015time,
title = {Time reversal symmetry in time-dependent correlation functions for systems in a constant magnetic field},
author = {S Bonella and G Ciccotti and L Rondoni},
year = {2015},
date = {2015-01-01},
journal = {EPL (Europhysics Letters)},
volume = {108},
number = {6},
pages = {60004},
publisher = {IOP Publishing},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
S Bonella; G Ciccotti An introduction to the problem of bridging quantum and classical dynamics (Journal Article) In: The European Physical Journal Special Topics, 224 (12), pp. 2305–2320, 2015. @article{bonella2015introduction,
title = {An introduction to the problem of bridging quantum and classical dynamics},
author = {S Bonella and G Ciccotti},
year = {2015},
date = {2015-01-01},
journal = {The European Physical Journal Special Topics},
volume = {224},
number = {12},
pages = {2305--2320},
publisher = {Springer},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
J Beutier; R Vuilleumier; S Bonella; G Ciccotti Gas phase infrared spectra from quasi-classical Kubo time correlation functions (Journal Article) In: Molecular Physics, 113 (17-18), pp. 2894–2904, 2015. @article{beutier2015gas,
title = {Gas phase infrared spectra from quasi-classical Kubo time correlation functions},
author = {J Beutier and R Vuilleumier and S Bonella and G Ciccotti},
year = {2015},
date = {2015-01-01},
journal = {Molecular Physics},
volume = {113},
number = {17-18},
pages = {2894--2904},
publisher = {Taylor & Francis},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2014
|
S Bonella; D Raimondo; E Milanetti; A Tramontano; G Ciccotti Mapping the hydropathy of amino acids based on their local solvation structure (Journal Article) In: The Journal of Physical Chemistry B, 118 (24), pp. 6604–6613, 2014. @article{bonella2014mapping,
title = {Mapping the hydropathy of amino acids based on their local solvation structure},
author = {S Bonella and D Raimondo and E Milanetti and A Tramontano and G Ciccotti},
year = {2014},
date = {2014-01-01},
journal = {The Journal of Physical Chemistry B},
volume = {118},
number = {24},
pages = {6604--6613},
publisher = {ACS Publications},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Marco Micciarelli; Mohammadhassan Valadan; Bartolomeo Della Ventura; Giovanni Di Fabio; Lorenzo De Napoli; Sara Bonella; Ursula Röthlisberger; Ivano Tavernelli; Carlo Altucci; Raffaele Velotta Photophysics and Photochemistry of a DNA--Protein Cross-Linking Model: A Synergistic Approach Combining Experiments and Theory (Journal Article) In: The Journal of Physical Chemistry B, 118 (19), pp. 4983–4992, 2014. @article{micciarelli2014photophysics,
title = {Photophysics and Photochemistry of a DNA--Protein Cross-Linking Model: A Synergistic Approach Combining Experiments and Theory},
author = {Marco Micciarelli and Mohammadhassan Valadan and Bartolomeo Della Ventura and Giovanni Di Fabio and Lorenzo De Napoli and Sara Bonella and Ursula Röthlisberger and Ivano Tavernelli and Carlo Altucci and Raffaele Velotta},
year = {2014},
date = {2014-01-01},
journal = {The Journal of Physical Chemistry B},
volume = {118},
number = {19},
pages = {4983--4992},
publisher = {ACS Publications},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Julien Beutier; D Borgis; R Vuilleumier; Sara Bonella Computing thermal Wigner densities with the phase integration method (Journal Article) In: The Journal of chemical physics, 141 (8), pp. 084102, 2014. @article{beutier2014computing,
title = {Computing thermal Wigner densities with the phase integration method},
author = {Julien Beutier and D Borgis and R Vuilleumier and Sara Bonella},
doi = {10.1063/1.4892597},
year = {2014},
date = {2014-01-01},
journal = {The Journal of chemical physics},
volume = {141},
number = {8},
pages = {084102},
publisher = {AIP},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Sara Bonella; Giovanni Ciccotti Approximating Time-Dependent Quantum Statistical Properties (Journal Article) In: Entropy, 16 (1), pp. 86–109, 2014. @article{bonella2014approximating,
title = {Approximating Time-Dependent Quantum Statistical Properties},
author = {Sara Bonella and Giovanni Ciccotti},
year = {2014},
date = {2014-01-01},
journal = {Entropy},
volume = {16},
number = {1},
pages = {86--109},
publisher = {Multidisciplinary Digital Publishing Institute},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Julien Beutier; Michele Monteferrante; Sara Bonella; Rodolphe Vuilleumier; Giovanni Ciccotti Gas phase infrared spectra via the phase integration quasi-classical method (Journal Article) In: Molecular Simulation, 40 (1-3), pp. 196–207, 2014. @article{beutier2014gas,
title = {Gas phase infrared spectra via the phase integration quasi-classical method},
author = {Julien Beutier and Michele Monteferrante and Sara Bonella and Rodolphe Vuilleumier and Giovanni Ciccotti},
year = {2014},
date = {2014-01-01},
journal = {Molecular Simulation},
volume = {40},
number = {1-3},
pages = {196--207},
publisher = {Taylor & Francis},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2013
|
Michele Monteferrante; Sara Bonella; Giovanni Ciccotti Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method (Journal Article) In: The Journal of chemical physics, 138 (5), pp. 054118, 2013. @article{monteferrante2013quantum,
title = {Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method},
author = {Michele Monteferrante and Sara Bonella and Giovanni Ciccotti},
year = {2013},
date = {2013-01-01},
journal = {The Journal of chemical physics},
volume = {138},
number = {5},
pages = {054118},
publisher = {AIP},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
F Mouhat; S Bonella; C Pierleoni Charge transport simulations of NaCl in an external magnetic field: the quest for the Hall effect (Journal Article) In: Molecular Physics, 111 (22-23), pp. 3651–3661, 2013. @article{mouhat2013charge,
title = {Charge transport simulations of NaCl in an external magnetic field: the quest for the Hall effect},
author = {F Mouhat and S Bonella and C Pierleoni},
doi = {10.1080/00268976.2013.846486},
year = {2013},
date = {2013-01-01},
journal = {Molecular Physics},
volume = {111},
number = {22-23},
pages = {3651--3661},
publisher = {Taylor & Francis},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Walter Rocchia; Sara Bonella A statistical mechanics handbook for protein-ligand binding simulation. (Journal Article) In: Frontiers in bioscience (Scholar edition), 5 , pp. 478, 2013. @article{rocchia2013statistical,
title = {A statistical mechanics handbook for protein-ligand binding simulation.},
author = {Walter Rocchia and Sara Bonella},
year = {2013},
date = {2013-01-01},
journal = {Frontiers in bioscience (Scholar edition)},
volume = {5},
pages = {478},
publisher = {Front Biosci (Schol Ed)},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2012
|
Wojtek Iwo Babiaczyk; Sara Bonella; Giovanni Ciccotti; Maria Laura Coluccio; Francesco Gentile; Enzo Di Fabrizio Silver self aggregation in a nanodevice for enhanced Raman spectroscopy: Experiments vs. simplified modeling via molecular dynamics (Journal Article) In: Nanoscale, 4 (7), pp. 2362–2371, 2012. @article{babiaczyk2012silver,
title = {Silver self aggregation in a nanodevice for enhanced Raman spectroscopy: Experiments vs. simplified modeling via molecular dynamics},
author = {Wojtek Iwo Babiaczyk and Sara Bonella and Giovanni Ciccotti and Maria Laura Coluccio and Francesco Gentile and Enzo Di Fabrizio},
year = {2012},
date = {2012-01-01},
journal = {Nanoscale},
volume = {4},
number = {7},
pages = {2362--2371},
publisher = {Royal Society of Chemistry},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Fabio Sterpone; Sara Bonella; Simone Meloni Early stage of the dehydrogenation of NaAlH4 by ab initio rare event simulations (Journal Article) In: The Journal of Physical Chemistry C, 116 (37), pp. 19636–19643, 2012. @article{sterpone2012early,
title = {Early stage of the dehydrogenation of NaAlH4 by ab initio rare event simulations},
author = {Fabio Sterpone and Sara Bonella and Simone Meloni},
year = {2012},
date = {2012-01-01},
journal = {The Journal of Physical Chemistry C},
volume = {116},
number = {37},
pages = {19636--19643},
publisher = {ACS Publications},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Sara Bonella; Simone Meloni; Giovanni Ciccotti Theory and methods for rare events (Journal Article) In: The European Physical Journal B, 85 (3), pp. 97, 2012. @article{bonella2012theory,
title = {Theory and methods for rare events},
author = {Sara Bonella and Simone Meloni and Giovanni Ciccotti},
year = {2012},
date = {2012-01-01},
journal = {The European Physical Journal B},
volume = {85},
number = {3},
pages = {97},
publisher = {Springer},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Adolfo Poma; Michele Monteferrante; Sara Bonella; Giovanni Ciccotti The quantum free energy barrier for hydrogen vacancy diffusion in Na 3 AlH 6 (Journal Article) In: Physical Chemistry Chemical Physics, 14 (44), pp. 15458–15463, 2012. @article{poma2012quantum,
title = {The quantum free energy barrier for hydrogen vacancy diffusion in Na 3 AlH 6},
author = {Adolfo Poma and Michele Monteferrante and Sara Bonella and Giovanni Ciccotti},
doi = {10.1039/C2CP42536J},
year = {2012},
date = {2012-01-01},
journal = {Physical Chemistry Chemical Physics},
volume = {14},
number = {44},
pages = {15458--15463},
publisher = {Royal Society of Chemistry},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2011
|
Michele Monteferrante; Sara Bonella; Giovanni Ciccotti Linearized symmetrized quantum time correlation functions calculation via phase pre-averaging (Journal Article) In: Molecular Physics, 109 (23-24), pp. 3015–3027, 2011. @article{monteferrante2011linearized,
title = {Linearized symmetrized quantum time correlation functions calculation via phase pre-averaging},
author = {Michele Monteferrante and Sara Bonella and Giovanni Ciccotti},
year = {2011},
date = {2011-01-01},
journal = {Molecular Physics},
volume = {109},
number = {23-24},
pages = {3015--3027},
publisher = {Taylor & Francis},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Michele Monteferrante; Sara Bonella; Giovanni Ciccotti Short range hydrogen diffusion in Na 3 AlH 6 (Journal Article) In: Physical Chemistry Chemical Physics, 13 (22), pp. 10546–10555, 2011. @article{monteferrante2011short,
title = {Short range hydrogen diffusion in Na 3 AlH 6},
author = {Michele Monteferrante and Sara Bonella and Giovanni Ciccotti},
year = {2011},
date = {2011-01-01},
journal = {Physical Chemistry Chemical Physics},
volume = {13},
number = {22},
pages = {10546--10555},
publisher = {Royal Society of Chemistry},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2010
|
S Bonella; M Monteferrante; Carlo Pierleoni; G Ciccotti Path integral based calculations of symmetrized time correlation functions. II (Journal Article) In: The Journal of chemical physics, 133 (16), pp. 164105, 2010. @article{bonella2010path,
title = {Path integral based calculations of symmetrized time correlation functions. II},
author = {S Bonella and M Monteferrante and Carlo Pierleoni and G Ciccotti},
year = {2010},
date = {2010-01-01},
journal = {The Journal of chemical physics},
volume = {133},
number = {16},
pages = {164105},
publisher = {AIP},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Ali Nassimi; Sara Bonella; Raymond Kapral Analysis of the quantum-classical Liouville equation in the mapping basis (Journal Article) In: The Journal of chemical physics, 133 (13), pp. 134115, 2010. @article{nassimi2010analysis,
title = {Analysis of the quantum-classical Liouville equation in the mapping basis},
author = {Ali Nassimi and Sara Bonella and Raymond Kapral},
year = {2010},
date = {2010-01-01},
journal = {The Journal of chemical physics},
volume = {133},
number = {13},
pages = {134115},
publisher = {AIP},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Sara Bonella; Giovanni Ciccotti; Raymond Kapral Linearization approximations and Liouville quantum--classical dynamics (Journal Article) In: Chemical Physics Letters, 484 (4-6), pp. 399–404, 2010. @article{bonella2010linearization,
title = {Linearization approximations and Liouville quantum--classical dynamics},
author = {Sara Bonella and Giovanni Ciccotti and Raymond Kapral},
year = {2010},
date = {2010-01-01},
journal = {Chemical Physics Letters},
volume = {484},
number = {4-6},
pages = {399--404},
publisher = {Elsevier},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Wojtek Iwo Babiaczyk; Sara Bonella; Leonardo Guidoni; Giovanni Ciccotti Hydration structure of the quaternary ammonium cations (Journal Article) In: The Journal of Physical Chemistry B, 114 (46), pp. 15018–15028, 2010. @article{babiaczyk2010hydration,
title = {Hydration structure of the quaternary ammonium cations},
author = {Wojtek Iwo Babiaczyk and Sara Bonella and Leonardo Guidoni and Giovanni Ciccotti},
year = {2010},
date = {2010-01-01},
journal = {The Journal of Physical Chemistry B},
volume = {114},
number = {46},
pages = {15018--15028},
publisher = {ACS Publications},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
P Huo; S Bonella; L Chen; DF Coker Linearized approximations for condensed phase non-adiabatic dynamics: Multi-layered baths and Brownian dynamics implementation (Journal Article) In: Chemical Physics, 370 (1-3), pp. 87–97, 2010. @article{huo2010linearized,
title = {Linearized approximations for condensed phase non-adiabatic dynamics: Multi-layered baths and Brownian dynamics implementation},
author = {P Huo and S Bonella and L Chen and DF Coker},
year = {2010},
date = {2010-01-01},
journal = {Chemical Physics},
volume = {370},
number = {1-3},
pages = {87--97},
publisher = {Elsevier},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2009
|
S Bonella; DF Coker; D Mac Kernan; R Kapral; G Ciccotti Trajectory based simulations of quantum-classical systems (Incollection) In: Energy Transfer Dynamics in Biomaterial Systems, pp. 415–436, Springer, 2009. @incollection{bonella2009trajectory,
title = {Trajectory based simulations of quantum-classical systems},
author = {S Bonella and DF Coker and D Mac Kernan and R Kapral and G Ciccotti},
year = {2009},
date = {2009-01-01},
booktitle = {Energy Transfer Dynamics in Biomaterial Systems},
pages = {415--436},
publisher = {Springer},
keywords = {},
pubstate = {published},
tppubtype = {incollection}
}
|
Michele Monteferrante; Sara Bonella; Simone Meloni; Giovanni Ciccotti Modified single sweep method for reconstructing free-energy landscapes (Journal Article) In: Molecular Simulation, 35 (12-13), pp. 1116–1129, 2009. @article{monteferrante2009modified,
title = {Modified single sweep method for reconstructing free-energy landscapes},
author = {Michele Monteferrante and Sara Bonella and Simone Meloni and Giovanni Ciccotti},
year = {2009},
date = {2009-01-01},
journal = {Molecular Simulation},
volume = {35},
number = {12-13},
pages = {1116--1129},
publisher = {Taylor & Francis},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Sara Bonella; Walter Rocchia; Pietro Amat; Riccardo Nifos'i; Valentina Tozzini SDPhound, a mutual information-based method to investigate specificity-determining positions (Journal Article) In: Algorithms, 2 (2), pp. 764–789, 2009. @article{bonella2009sdphound,
title = {SDPhound, a mutual information-based method to investigate specificity-determining positions},
author = {Sara Bonella and Walter Rocchia and Pietro Amat and Riccardo Nifos{'i} and Valentina Tozzini},
year = {2009},
date = {2009-01-01},
journal = {Algorithms},
volume = {2},
number = {2},
pages = {764--789},
publisher = {Molecular Diversity Preservation International},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2008
|
Michele Monteferrante; Sara Bonella; Simone Meloni; Eric Vanden-Eijnden; Giovanni Ciccotti Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates (Incollection) In: Scientific Modeling and Simulations, pp. 187–206, Springer, 2008. @incollection{monteferrante2008calculations,
title = {Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates},
author = {Michele Monteferrante and Sara Bonella and Simone Meloni and Eric Vanden-Eijnden and Giovanni Ciccotti},
year = {2008},
date = {2008-01-01},
booktitle = {Scientific Modeling and Simulations},
pages = {187--206},
publisher = {Springer},
keywords = {},
pubstate = {published},
tppubtype = {incollection}
}
|
ER Dunkel; S Bonella; DF Coker Iterative linearized approach to nonadiabatic dynamics (Journal Article) In: The Journal of chemical physics, 129 (11), pp. 114106, 2008. @article{dunkel2008iterative,
title = {Iterative linearized approach to nonadiabatic dynamics},
author = {ER Dunkel and S Bonella and DF Coker},
year = {2008},
date = {2008-01-01},
journal = {The Journal of chemical physics},
volume = {129},
number = {11},
pages = {114106},
publisher = {AIP},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2007
|
Nikos Doltsinis; Sara Bonella Ab initio simulations in photochemistry: bringing together nonadiabatic dynamics and electronic structure theory (Journal Article) In: 2007. @article{doltsinis2007ab,
title = {Ab initio simulations in photochemistry: bringing together nonadiabatic dynamics and electronic structure theory},
author = {Nikos Doltsinis and Sara Bonella},
year = {2007},
date = {2007-01-01},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
DF Coker; S Bonella Linearized nonadiabatic dynamics in the adiabatic representation (Incollection) In: Quantum Dynamics of Complex Molecular Systems, pp. 321–340, Springer, 2007. @incollection{coker2007linearized,
title = {Linearized nonadiabatic dynamics in the adiabatic representation},
author = {DF Coker and S Bonella},
year = {2007},
date = {2007-01-01},
booktitle = {Quantum Dynamics of Complex Molecular Systems},
pages = {321--340},
publisher = {Springer},
keywords = {},
pubstate = {published},
tppubtype = {incollection}
}
|
Lina Chen; Sara Bonella; David F Coker PHYS 498-LANDmap with re-focusing: A new semi-classical method for extending a short time approximation to compute non-adiabatic dynamics at long times (Inproceedings) In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA 2007. @inproceedings{chen2007phys,
title = {PHYS 498-LANDmap with re-focusing: A new semi-classical method for extending a short time approximation to compute non-adiabatic dynamics at long times},
author = {Lina Chen and Sara Bonella and David F Coker},
year = {2007},
date = {2007-01-01},
booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
volume = {234},
organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
keywords = {},
pubstate = {published},
tppubtype = {inproceedings}
}
|
2006
|
DF Coker; S Bonella Linearized path integral methods for quantum time correlation functions (Incollection) In: Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology Volume 1, pp. 553–590, Springer, 2006. @incollection{coker2006linearized,
title = {Linearized path integral methods for quantum time correlation functions},
author = {DF Coker and S Bonella},
year = {2006},
date = {2006-01-01},
booktitle = {Computer Simulations in Condensed Matter Systems: From Materials to Chemical Biology Volume 1},
pages = {553--590},
publisher = {Springer},
keywords = {},
pubstate = {published},
tppubtype = {incollection}
}
|
Maria Serena Causo; Giovanni Ciccotti; Sara Bonella; Rodolphe Vuilleumier An adiabatic linearized path integral approach for quantum time-correlation functions II: A cumulant expansion method for improving convergence (Journal Article) In: The Journal of Physical Chemistry B, 110 (32), pp. 16026–16034, 2006. @article{causo2006adiabatic,
title = {An adiabatic linearized path integral approach for quantum time-correlation functions II: A cumulant expansion method for improving convergence},
author = {Maria Serena Causo and Giovanni Ciccotti and Sara Bonella and Rodolphe Vuilleumier},
year = {2006},
date = {2006-01-01},
journal = {The Journal of Physical Chemistry B},
volume = {110},
number = {32},
pages = {16026--16034},
publisher = {ACS Publications},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2005
|
Sara Bonella; Daniel Montemayor; David F Coker Linearized path integral approach for calculating nonadiabatic time correlation functions (Journal Article) In: Proceedings of the National Academy of Sciences, 102 (19), pp. 6715–6719, 2005. @article{bonella2005linearized1,
title = {Linearized path integral approach for calculating nonadiabatic time correlation functions},
author = {Sara Bonella and Daniel Montemayor and David F Coker},
doi = {10.1073/pnas.0408326102},
year = {2005},
date = {2005-01-01},
journal = {Proceedings of the National Academy of Sciences},
volume = {102},
number = {19},
pages = {6715--6719},
publisher = {National Acad Sciences},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
DF Coker; S Bonella Linearized path integral approach to calculating non-adiabatic time correlation functions. (Inproceedings) In: ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, pp. U765–U766, AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA 2005. @inproceedings{coker2005linearized,
title = {Linearized path integral approach to calculating non-adiabatic time correlation functions.},
author = {DF Coker and S Bonella},
year = {2005},
date = {2005-01-01},
booktitle = {ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY},
volume = {229},
pages = {U765--U766},
organization = {AMER CHEMICAL SOC 1155 16TH ST, NW, WASHINGTON, DC 20036 USA},
keywords = {},
pubstate = {published},
tppubtype = {inproceedings}
}
|
S Bonella; DF Coker LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism (Journal Article) In: The Journal of chemical physics, 122 (19), pp. 194102, 2005. @article{bonella2005land,
title = {LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism},
author = {S Bonella and DF Coker},
doi = {10.1063/1.1896948},
year = {2005},
date = {2005-01-01},
journal = {The Journal of chemical physics},
volume = {122},
number = {19},
pages = {194102},
publisher = {AIP},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Ziman Li; Rebecca Sansom; Sara Bonella; David F Coker; Amy S Mullin Trajectory study of supercollision relaxation in highly vibrationally excited pyrazine and CO2 (Journal Article) In: The Journal of Physical Chemistry A, 109 (34), pp. 7657–7666, 2005. @article{li2005trajectory,
title = {Trajectory study of supercollision relaxation in highly vibrationally excited pyrazine and CO2},
author = {Ziman Li and Rebecca Sansom and Sara Bonella and David F Coker and Amy S Mullin},
year = {2005},
date = {2005-01-01},
journal = {The Journal of Physical Chemistry A},
volume = {109},
number = {34},
pages = {7657--7666},
publisher = {ACS Publications},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Maria Serena Causo; Giovanni Ciccotti; Daniel Montemayor; Sara Bonella; David F Coker An Adiabatic Linearized Path Integral Approach for Quantum Time Correlation Functions: Electronic Transport in Metal- Molten Salt Solutions (Journal Article) In: The Journal of Physical Chemistry B, 109 (14), pp. 6855–6865, 2005. @article{causo2005adiabatic,
title = {An Adiabatic Linearized Path Integral Approach for Quantum Time Correlation Functions: Electronic Transport in Metal- Molten Salt Solutions},
author = {Maria Serena Causo and Giovanni Ciccotti and Daniel Montemayor and Sara Bonella and David F Coker},
year = {2005},
date = {2005-01-01},
journal = {The Journal of Physical Chemistry B},
volume = {109},
number = {14},
pages = {6855--6865},
publisher = {ACS Publications},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
Sara Bonella; David Coker Linearized, time-dependent, non-adiabatic quantum correlation functions (Journal Article) In: Computer physics communications, 169 (1-3), pp. 267–273, 2005. @article{bonella2005linearized2,
title = {Linearized, time-dependent, non-adiabatic quantum correlation functions},
author = {Sara Bonella and David Coker},
year = {2005},
date = {2005-01-01},
journal = {Computer physics communications},
volume = {169},
number = {1-3},
pages = {267--273},
publisher = {Elsevier},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|