Publications

Author Title Type [ Year(Desc)]
Filters: Author is Ciccotti, G.  [Clear All Filters]
1989
Ciccotti, G. ; Ferrario, M. ; Hynes, J. T. ; Kapral, R. . Constrained Molecular Dynamics And The Mean Potential For An Ion Pair In A Polar Solvent. Chemical Physics 1989, 129, 241-251.
Carter, E. A. ; Ciccotti, G. ; Hynes, J. T. ; Kapral, R. . Constrained Reaction Coordinate Dynamics For The Simulation Of Rare Events. Chemical Physics Letters 1989, 156, 472-477.
1990
Ciccotti, G. ; Ferrario, M. ; Hynes, J. T. ; Kapral, R. . Dynamics Of Ion Pair Interconversion In A Polar Solvent. The Journal of Chemical Physics 1990, 93, 7137-7147.
1991
Paci, E. ; Ciccotti, G. ; Ferrario, M. ; Kapral, R. . Activation Energies By Molecular Dynamics With Constraints. Chemical Physics Letters 1991, 176, 581-587.
1992
Laria, D. ; Ciccotti, G. ; Ferrario, M. ; Kapral, R. . Molecular-Dynamics Study Of Adiabatic Proton-Transfer Reactions In Solution. The Journal of Chemical Physics 1992, 97, 378-388.
1994
Laria, D. ; Ciccotti, G. ; Ferrario, M. ; Kapral, R. . Activation Free Energy For Proton Transfer In Solution. Chemical Physics 1994, 180, 181-189.
Ferrario, M. ; Laria, D. ; Ciccotti, G. ; Kapral, R. . Quantum Effects On The Solvent Contribution To The Activation Free Energy. Journal of Molecular Liquids 1994, 61, 37-47.
1996
Laria, D. ; Kapral, R. ; Estrin, D. ; Ciccotti, G. . Molecular Dynamics Study Of Solvation Effects On Acid Dissociation In Aprotic Media. Journal of Chemical Physics 1996, 104, 6560-6568.
2000
Nielsen, S. ; Kapral, R. ; Ciccotti, G. . Mixed Quantum-Classical Surface Hopping Dynamics. Journal of Chemical Physics 2000, 112, 6543-6553.PDF icon PDF (298.78 KB)
Nielsen, S. ; Kapral, R. ; Ciccotti, G. . Non-Adiabatic Dynamics In Mixed Quantum-Classical Systems. Journal of Statistical Physics 2000, 101, 225-242.PDF icon PDF (387.83 KB)
2001
Nielsen, S. ; Kapral, R. ; Ciccotti, G. . Statistical Mechanics Of Quantum-Classical Systems. Journal of Chemical Physics 2001, 115, 5805-5815.PDF icon PDF (1.12 MB)
2002
MacKernan, D. ; Kapral, R. ; Ciccotti, G. . Sequential Short-Time Propagation Of Quantum-Classical Dynamics. Journal of Physics Condensed Matter 2002, 14, 9069-9076.PDF icon PDF (116.71 KB)
Kernan, D. M. ; Ciccotti, G. ; Kapral, R. . Surface-Hopping Dynamics Of A Spin-Boson System. Journal of Chemical Physics 2002, 116, 2346-2353.PDF icon PDF (118.21 KB)
2003
Sergi, A. ; D. Kernan, M. ; Ciccotti, G. ; Kapral, R. . Simulating Quantum Dynamics In Classical Environments. Theoretical Chemistry Accounts 2003, 110, 49-58.PDF icon PDF (377.9 KB)
2005
Ciccotti, G. ; Kapral, R. ; Vanden-Eijnden, E. . Blue Moon Sampling, Vectorial Reaction Coordinates, And Unbiased Constrained Dynamics. ChemPhysChem 2005, 6, 1809-1814.PDF icon PDF (96.11 KB)
2006
Kapral, R. ; Ciccotti, G. . Transport Coefficients Of Quantum-Classical Systems. Lecture Notes in Physics 2006, 703, 519-551.PDF icon PDF (1.49 MB)
2007
Ciccotti, G. ; Coker, D. F. ; Kapral, R. . Quantum Statistical Dynamics With Trajectories. Springer Series in Chemical Physics 2007, 83, 275-293.PDF icon PDF (495.55 KB)
2008
D. Kernan, M. ; Ciccotti, G. ; Kapral, R. . Trotter-Based Simulation Of Quantum-Classical Dynamics. Journal of Physical Chemistry B 2008, 112, 424-432.PDF icon PDF (144.4 KB)
2010
Bonella, S. ; Ciccotti, G. ; Kapral, R. . Linearization Approximations And Liouville Quantum-Classical Dynamics. Chemical Physics Letters 2010, 484, 399-404.PDF icon mqc-sara-linear-cpl-10.pdf (388.4 KB)