Year |
Citation |
Score |
2023 |
Girardier DD, Vroylandt H, Bonella S, Pietrucci F. Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models. The Journal of Chemical Physics. 159. PMID 37882336 DOI: 10.1063/5.0169050 |
0.309 |
|
2021 |
Plé T, Huppert S, Finocchi F, Depondt P, Bonella S. 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. PMID 34525824 DOI: 10.1063/5.0056824 |
0.782 |
|
2021 |
Mauger N, Plé T, Lagardère L, Bonella S, Mangaud É, Piquemal JP, Huppert S. 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. PMID 34427440 DOI: 10.1021/acs.jpclett.1c01722 |
0.779 |
|
2020 |
Bonella S, Coretti A, Vuilleumier R, Ciccotti G. Adiabatic motion and statistical mechanics via mass-zero constrained dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 32175532 DOI: 10.1039/D0Cp00163E |
0.353 |
|
2019 |
Plé T, Huppert S, Finocchi F, Depondt P, Bonella S. Sampling the thermal Wigner density via a generalized Langevin dynamics. The Journal of Chemical Physics. 151: 114114. PMID 31542021 DOI: 10.1063/1.5099246 |
0.755 |
|
2019 |
Mangaud E, Huppert S, Plé T, Depondt P, Bonella S, Finocchi F. 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. PMID 30939002 DOI: 10.1021/acs.jctc.8b01164 |
0.772 |
|
2018 |
Coretti A, Bonella S, Ciccotti G. Communication: Constrained molecular dynamics for polarizable models. The Journal of Chemical Physics. 149: 191102. PMID 30466272 DOI: 10.1063/1.5055704 |
0.307 |
|
2017 |
Bonella S, Ferrario M, Ciccotti G. 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. PMID 28915729 DOI: 10.1021/Acs.Langmuir.7B02565 |
0.306 |
|
2017 |
Micciarelli M, Curchod BFE, Bonella S, Altucci C, Valadan M, Rothlisberger U, Tavernelli I. Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory. The Journal of Physical Chemistry. A. PMID 28467074 DOI: 10.1021/Acs.Jpca.6B12799 |
0.332 |
|
2017 |
Basire M, Mouhat F, Fraux G, Bordage A, Hazemann JL, Louvel M, Spezia R, Bonella S, Vuilleumier R. Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics. The Journal of Chemical Physics. 146: 134102. PMID 28390363 DOI: 10.1063/1.4979199 |
0.458 |
|
2015 |
Bonella S, Ciccotti G. An introduction to the problem of bridging quantum and classical dynamics European Physical Journal: Special Topics. 224: 2305-2320. DOI: 10.1140/Epjst/E2015-02413-0 |
0.516 |
|
2015 |
Beutier J, Vuilleumier R, Bonella S, Ciccotti G. Gas phase infrared spectra from quasi-classical Kubo time correlation functions Molecular Physics. DOI: 10.1080/00268976.2015.1064550 |
0.469 |
|
2014 |
Beutier J, Borgis D, Vuilleumier R, Bonella S. Computing thermal Wigner densities with the phase integration method. The Journal of Chemical Physics. 141: 084102. PMID 25173000 DOI: 10.1063/1.4892597 |
0.459 |
|
2014 |
Bonella S, Ciccotti G. Approximating time-dependent quantum statistical properties Entropy. 16: 86-109. DOI: 10.3390/E16010086 |
0.541 |
|
2014 |
Beutier J, Monteferrante M, Bonella S, Vuilleumier R, Ciccotti G. Gas phase infrared spectra via the phase integration quasi-classical method Molecular Simulation. 40: 196-207. DOI: 10.1080/08927022.2013.843776 |
0.425 |
|
2013 |
Monteferrante M, Bonella S, Ciccotti G. Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method. The Journal of Chemical Physics. 138: 054118. PMID 23406109 DOI: 10.1063/1.4789760 |
0.47 |
|
2012 |
Poma A, Monteferrante M, Bonella S, Ciccotti G. The quantum free energy barrier for hydrogen vacancy diffusion in Na3AlH6. Physical Chemistry Chemical Physics : Pccp. 14: 15458-63. PMID 23064527 DOI: 10.1039/C2Cp42536J |
0.39 |
|
2011 |
Monteferrante M, Bonella S, Ciccotti G. Linearized symmetrized quantum time correlation functions calculation via phase pre-averaging Molecular Physics. 109: 3015-3027. DOI: 10.1080/00268976.2011.619506 |
0.469 |
|
2010 |
Bonella S, Monteferrante M, Pierleoni C, Ciccotti G. Path integral based calculations of symmetrized time correlation functions. II. The Journal of Chemical Physics. 133: 164105. PMID 21033773 DOI: 10.1063/1.3493449 |
0.389 |
|
2010 |
Bonella S, Monteferrante M, Pierleoni C, Ciccotti G. Path integral based calculations of symmetrized time correlation functions. I. The Journal of Chemical Physics. 133: 164104. PMID 21033772 DOI: 10.1063/1.3493448 |
0.455 |
|
2010 |
Nassimi A, Bonella S, Kapral R. Analysis of the quantum-classical Liouville equation in the mapping basis. The Journal of Chemical Physics. 133: 134115. PMID 20942531 DOI: 10.1063/1.3480018 |
0.447 |
|
2010 |
Bonella S, Ciccotti G, Kapral R. Linearization approximations and Liouville quantum-classical dynamics Chemical Physics Letters. 484: 399-404. DOI: 10.1016/J.Cplett.2009.11.056 |
0.382 |
|
2010 |
Huo P, Bonella S, Chen L, Coker DF. Linearized approximations for condensed phase non-adiabatic dynamics: Multi-layered baths and Brownian dynamics implementation Chemical Physics. 370: 87-97. DOI: 10.1016/J.Chemphys.2010.02.021 |
0.761 |
|
2008 |
Dunkel ER, Bonella S, Coker DF. Iterative linearized approach to nonadiabatic dynamics. The Journal of Chemical Physics. 129: 114106. PMID 19044949 DOI: 10.1063/1.2976441 |
0.739 |
|
2007 |
Coker DF, Bonella S. Linearized nonadiabatic dynamics in the adiabatic representation Springer Series in Chemical Physics. 83: 321-340. DOI: 10.1007/978-3-540-34460-5_14 |
0.737 |
|
2006 |
Causo MS, Ciccotti G, Bonella S, Vuilleumier R. An adiabatic linearized path integral approach for quantum time-correlation functions II: a cumulant expansion method for improving convergence. The Journal of Physical Chemistry. B. 110: 16026-34. PMID 16898760 DOI: 10.1021/Jp061725D |
0.528 |
|
2006 |
Coker DF, Bonella S. Linearized path integral methods for quantum time correlation functions Lecture Notes in Physics. 703: 553-590. DOI: 10.1007/3-540-35273-2_16 |
0.69 |
|
2005 |
Causo MS, Ciccotti G, Montemayor D, Bonella S, Coker DF. An adiabatic linearized path integral approach for quantum time correlation functions: electronic transport in metal-molten salt solutions. The Journal of Physical Chemistry. B. 109: 6855-65. PMID 16851772 DOI: 10.1021/Jp045208B |
0.795 |
|
2005 |
Li Z, Sansom R, Bonella S, Coker DF, Mullin AS. Trajectory study of supercollision relaxation in highly vibrationally excited pyrazine and CO2. The Journal of Physical Chemistry. A. 109: 7657-66. PMID 16834139 DOI: 10.1021/Jp0525336 |
0.625 |
|
2005 |
Bonella S, Coker DF. LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism. The Journal of Chemical Physics. 122: 194102. PMID 16161558 DOI: 10.1063/1.1896948 |
0.745 |
|
2005 |
Bonella S, Montemayor D, Coker DF. Linearized path integral approach for calculating nonadiabatic time correlation functions. Proceedings of the National Academy of Sciences of the United States of America. 102: 6715-9. PMID 15809429 DOI: 10.1073/Pnas.0408326102 |
0.793 |
|
2005 |
Bonella S, Coker D. Linearized, time-dependent, non-adiabatic quantum correlation functions Computer Physics Communications. 169: 267-273. DOI: 10.1016/J.Cpc.2005.03.061 |
0.734 |
|
2003 |
Bonella S, Coker DF. Semiclassical implementation of the mapping Hamiltonian approach for nonadiabatic dynamics using focused initial distribution sampling Journal of Chemical Physics. 118: 4370-4385. DOI: 10.1063/1.1542883 |
0.665 |
|
2001 |
Bonella S, Coker DF. A semiclassical limit for the mapping Hamiltonian approach to electronically nonadiabatic dynamics Journal of Chemical Physics. 114: 7778-7789. DOI: 10.1063/1.1366331 |
0.682 |
|
2001 |
Bonella S, Coker DF. Semi-classical implementation of mapping Hamiltonian methods for general non-adiabatic problems Chemical Physics. 268: 189-200. DOI: 10.1016/S0301-0104(01)00329-9 |
0.645 |
|
1999 |
Margulis CJ, Horner DA, Bonella S, Coker DF. Vibrational Dynamics of the I3 Radical: A Semiempirical Potential Surface, and Semiclassical Calculation of the Anion Photoelectron Spectrum Journal of Physical Chemistry A. 103: 9552-9563. DOI: 10.1021/Jp992596M |
0.728 |
|
1996 |
Bonella S, Ciccotti G, Coker DF. The semiclassical limit of the intermediate scattering function Molecular Physics. 89: 1203-1207. DOI: 10.1080/00268979609482534 |
0.526 |
|
Low-probability matches (unlikely to be authored by this person) |
2015 |
Ciccotti G, Bonella S, Ferrario M, Pierleoni C. Probabilistic Derivation of Spatiotemporal Correlation Functions in the Hydrodynamic Limit. The Journal of Physical Chemistry. B. PMID 26720838 DOI: 10.1021/Acs.Jpcb.5B10066 |
0.289 |
|
2020 |
Coretti A, Scalfi L, Bacon C, Rotenberg B, Vuilleumier R, Ciccotti G, Salanne M, Bonella S. Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems The Journal of Chemical Physics. 152: 194701. DOI: 10.1063/5.0007192 |
0.27 |
|
2017 |
Gregorio P, Bonella S, Rondoni L. Quantum Correlations under Time Reversal and Incomplete Parity Transformations in the Presence of a Constant Magnetic Field Symmetry. 9: 120. DOI: 10.3390/sym9070120 |
0.269 |
|
2016 |
Ferrario M, Bonella S, Ciccotti G. On the establishment of thermal diffusion in binary Lennard-Jones liquids European Physical Journal: Special Topics. 1-14. DOI: 10.1140/Epjst/E2016-60137-4 |
0.267 |
|
2019 |
Mališ M, Barkoutsos PK, Ganzhorn M, Filipp S, Egger DJ, Bonella S, Tavernelli I. Local control theory for superconducting qubits Physical Review A. 99. DOI: 10.1103/Physreva.99.052316 |
0.26 |
|
2022 |
Coretti A, Bacon C, Berthin R, Serva A, Scalfi L, Chubak I, Goloviznina K, Haefele M, Marin-Laflèche A, Rotenberg B, Bonella S, Salanne M. MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes. The Journal of Chemical Physics. 157: 184801. PMID 36379806 DOI: 10.1063/5.0101777 |
0.236 |
|
2009 |
Monteferrante M, Bonella S, Meloni S, Ciccotti G. Modified single sweep method for reconstructing free-energy landscapes Molecular Simulation. 35: 1116-1129. DOI: 10.1080/08927020903051598 |
0.235 |
|
2017 |
Bonella S, Coretti A, Rondoni L, Ciccotti G. Time-reversal symmetry for systems in a constant external magnetic field. Physical Review. E. 96: 012160. PMID 29347191 DOI: 10.1103/Physreve.96.012160 |
0.225 |
|
2018 |
Coretti A, Bonella S, Rondoni L, Ciccotti G. Time reversal and symmetries of time correlation functions Molecular Physics. 116: 3097-3103. DOI: 10.1080/00268976.2018.1464674 |
0.21 |
|
2009 |
Monteferrante M, Bonella S, Meloni S, Vanden-Eijnden E, Ciccotti G. Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates Lecture Notes in Computational Science and Engineering. 68: 187-206. DOI: 10.1007/S10820-008-9097-X |
0.206 |
|
2008 |
Monteferrante M, Bonella S, Meloni S, Vanden-Eijnden E, Ciccotti G. Calculations of free energy barriers for local mechanisms of hydrogen diffusion in alanates Scientific Modeling and Simulation Smns. 15: 187-206. DOI: 10.1007/s10820-008-9097-x |
0.201 |
|
2020 |
Scalfi L, Limmer DT, Coretti A, Bonella S, Madden PA, Salanne M, Rotenberg B. Charge fluctuations from molecular simulations in the constant-potential ensemble. Physical Chemistry Chemical Physics : Pccp. PMID 31907506 DOI: 10.1039/C9Cp06285H |
0.2 |
|
2021 |
Coretti A, Rondoni L, Bonella S. Fluctuation Relations for Dissipative Systems in Constant External Magnetic Field: Theory and Molecular Dynamics Simulations. Entropy (Basel, Switzerland). 23. PMID 33504011 DOI: 10.3390/e23020146 |
0.2 |
|
2012 |
Babiaczyk WI, Bonella S, Ciccotti G, Coluccio ML, Gentile F, Di Fabrizio E. Silver self aggregation in a nanodevice for enhanced Raman spectroscopy: experiments vs. simplified modeling via molecular dynamics. Nanoscale. 4: 2362-71. PMID 22395778 DOI: 10.1039/C2Nr30145H |
0.195 |
|
2014 |
Micciarelli M, Valadan M, Della Ventura B, Di Fabio G, De Napoli L, Bonella S, Röthlisberger U, Tavernelli I, Altucci C, Velotta R. Photophysics and photochemistry of a DNA-protein cross-linking model: a synergistic approach combining experiments and theory. The Journal of Physical Chemistry. B. 118: 4983-92. PMID 24742276 DOI: 10.1021/Jp4115018 |
0.183 |
|
2010 |
Babiaczyk WI, Bonella S, Guidoni L, Ciccotti G. Hydration structure of the quaternary ammonium cations. The Journal of Physical Chemistry. B. 114: 15018-28. PMID 21028872 DOI: 10.1021/Jp106282W |
0.171 |
|
2012 |
Bonella S, Meloni S, Ciccotti G. Theory and methods for rare events European Physical Journal B. 85. DOI: 10.1140/Epjb/E2012-20366-2 |
0.167 |
|
2014 |
Bonella S, Ciccotti G, Rondoni L. Time reversal symmetry in time-dependent correlation functions for systems in a constant magnetic field Epl. 108. DOI: 10.1209/0295-5075/108/60004 |
0.128 |
|
2013 |
Rocchia W, Bonella S. A statistical mechanics handbook for protein-ligand binding simulation. Frontiers in Bioscience (Scholar Edition). 5: 478-95. PMID 23277063 |
0.116 |
|
2014 |
Bonella S, Raimondo D, Milanetti E, Tramontano A, Ciccotti G. Mapping the hydropathy of amino acids based on their local solvation structure. The Journal of Physical Chemistry. B. 118: 6604-13. PMID 24845543 DOI: 10.1021/Jp500980X |
0.11 |
|
2020 |
Coretti A, Rondoni L, Bonella S. Fluctuation relations for systems in a constant magnetic field. Physical Review. E. 102: 030101. PMID 33075979 DOI: 10.1103/PhysRevE.102.030101 |
0.109 |
|
2011 |
Monteferrante M, Bonella S, Ciccotti G. Short range hydrogen diffusion in Na3AlH6. Physical Chemistry Chemical Physics : Pccp. 13: 10546-55. PMID 21479327 DOI: 10.1039/C0Cp02852E |
0.104 |
|
2012 |
Sterpone F, Bonella S, Meloni S. Early stage of the dehydrogenation of NaAlH 4 by ab initio rare event simulations Journal of Physical Chemistry C. 116: 19636-19643. DOI: 10.1021/Jp3019588 |
0.101 |
|
1996 |
BONELLA S. RESEARCH NOTE The semiclassical limit of the intermediate scattering function Molecular Physics. 89: 1203-1207. DOI: 10.1080/002689796173606 |
0.098 |
|
2021 |
Coretti A, Rondoni L, Bonella S. Erratum: Fluctuation relations for systems in a constant magnetic field [Phys. Rev. E 102, 030101(R) (2020)]. Physical Review. E. 103: 029902. PMID 33736120 DOI: 10.1103/PhysRevE.103.029902 |
0.089 |
|
2009 |
Bonella S, Rocchia W, Amat P, Nifosí R, Tozzini V. SDPhound, a mutual information-based method to investigate specificity-determining positions Algorithms. 2: 764-789. DOI: 10.3390/a2020764 |
0.084 |
|
2016 |
Gagliardi L, Bonella S. Charge transport in superionic and melted AgI under a magnetic field studied via molecular dynamics Physical Review B. 94. DOI: 10.1103/PhysRevB.94.134426 |
0.075 |
|
2013 |
Mouhat F, Bonella S, Pierleoni C. Charge transport simulations of NaCl in an external magnetic field: The quest for the Hall effect Molecular Physics. 111: 3651-3661. DOI: 10.1080/00268976.2013.846486 |
0.058 |
|
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