Year 2005
 

• Simple models of complex aggregation: vesicle formation by soft repulsive sphereswith dipole-like interactions.

P. Ballone and M. del Popolo
Submitted for pubblication.
 
• Vibrational properties of nanometric AB₂ ionic clusters.

B. Montanari, P. Ballone, T. Mazza, and P. Milani
J. Phys.: Condens. Matter 17, 3787 (2005)
 
• Ring-opening polymerization and branching in polycarbonates: a density functional / Monte Carlo study.

R. O. Jones, J. Akola, and P. Ballone
Advances in Polycarbonates. ACS Symposium Series, No. 898, D. J. Brunelle and M. R. Korn (Editors), pp 200-213 (2005).
 

Year 2004

 
• A reactive force field simulation of liquid-liquid phase transitions in phosphorus.

P. Ballone and R. O. Jones
J. Chem. Phys. 121, 8147 (2004)
 
• Atomic polarizability by semi-local and non-local density functional approximations.

C. Cucinotta and P. Ballone
Physica Scripta T109, 166 (2004)
 
• Simulations of liquid-liquid phase transitions in sulphur and phosphorus.

R. O. Jones and P. Ballone
Proceedings of the 3rd International Conference "Computational Modeling and Simulation of Materials" Part A.
P. Vincenzini and A. Lami (Editors), "Lecture Series on Computer and Computational Sciences", Techna Group, pp. 281-288 (2004).
 

Year 2003

 
• Surface alloying and mixing at the Mn/Fe(001) interface: Real-time photoelectron spectroscopy and modified embedded atom simulations.

P. Torelli, F. Sirotti, and P. Ballone
Phys. Rev. B 68, 205413 (2003)
 
• Density functional and Monte Carlo studies of sulfur. II. Equilibrium polymerization of the liquid phase.

P. Ballone and R. O. Jones
J. Chem. Phys. 119, 8704 (2003)
 
• Density functional and Monte Carlo studies of sulfur. I. Structure and bonding in S_n rings and chains (n=2-18).

R. O. Jones and P. Ballone
J. Chem. Phys. 118, 9257 (2003)
 

Year 2002

 
• Equilibrium polymerization of cyclic carbonate oligomers. III. Chain branching and the gel transition.

P. Ballone and R. O. Jones
J. Chem. Phys. 117, 6841 (2002)
 
• Equilibrium polymerization of cyclic carbonate oligomers. II. Role of multiple active sites.

P. Ballone and R. O. Jones
J. Chem. Phys. 116, 7724 (2002)
 
• Density functional / Monte Carlo study of ring-opening polymerization.

P. Ballone and R. O. Jones
Computer Physics Communications 147 325 (2002).
 
• High-pressure deformation mechanism in scolecite: A combined computational-experimental study.

P. Ballone, S. Quartieri, A. Sani, and G. Vezzalini
American Mineralogist 87 1194 (2002).
 
• Path-integral study of a two-dimensional Lennard-Jones glass.

P. Ballone and B. Montanari
Phys. Rev. E 65, 121309 (2002)
 
• Reaction of polycarbonate with cyclohexene oxide and phosphites: A density functional study.

J. Akola, P. Ballone, and R. O. Jones
Macromolecules 35 2327 (2002)
 
• Kinetics of phase transformations in a model with metastable fluid-fluid separation: A molecular dynamics study.

D. Costa, P. Ballone, and C. Caccamo
J. Chem. Phys. 116 3327 (2002)
 
• Equilibrium structure of erbium-oxygen complexes in crystalline silicon.

G. A. Raffa and P. Ballone
Phys. Rev. B65121309 (2002)
 

Year 2001

 
• Hydrogen bonding and collective proton modes in clusters and periodic layers of squarric acid: A density functional study.

C. Rovira, J. J. Novoa, and P. Ballone
J. Chem. Phys. 115 6406 (2001)
 
• Equilibrium polymerization of cyclic carbonate oligomers.

P. Ballone and R. O. Jones
J. Chem. Phys. 115 3895 (2001)
 
• Density functional computations for polymers and clusters - Progress and limitations.

R. O. Jones and P. Ballone
Computational Material Science 22 1 (2001)
 
• Fixed-node diffucion Monte Carlo computations for closed-shell jellium spheres.

F. Sottile and P. Ballone
Phys. Rev. B 64 045105 (2001)
 
• Density functional study of reactions of phenoxides with polycarbonate.

P. Ballone and R. O. Jones
J. Phys. Chem. A 105 3008 (2001)
 
• A dielectric continuum molecular dynamics method.

M. Marchi, D. Borgis, N. Levy, and P. Ballone
J. Chem. Phys. 114 4377 (2001)
 

Year 2000

 
• Catalytic-reactions of living polymers: Density functional study of reactivity of phenol and phenoxides with the cyclic tetramer of polycarbonate.

P. Ballone, B. Montanari, and R. O. Jones
J. Phys. Chem. A 104 2793 (2000)
 
• Bain transformation in Cu_xPd_(1-x) (x ~ 0.5) alloys: An embedded-atom study.

M. G. Donato, P. Ballone and P. V. Giaquinta
Phys. Rev. B 61 24 (2000)
 
• The conductivity anomaly in PbF₂: a numerical investigation by classical MD and MC simulations.

F. Zimmer, P. Ballone, M. Parrinello, and J. Maier
Solid State Ionics 127 277 (2000)
 
• Squeezing lubrication films:layering transition for curved solid surfaces with long range elasticity.

B. N. J. Persson and P. Ballone
J. Chem. Phys. 112 9524 (2000)
 
• Density functional study of carbonic acid clusters.

P. Ballone, B. Montanari, and R. O. Jones
J. Chem. Phys. 112 6571 (2000)
 
• Boundary lubrication: layering transition for curved solid surfaces with long-range elasticity.

B. N. J. Persson and P. Ballone
Solid State Commun. 115 599 (2000).
 
• Structural and vibrational properties of trehalose: a density functional study.

P. Ballone, M. Marchi, C. Branca, and S. Magazu'
J. Phys. Chem. B 104 6313 (2000)
 
• Charge carrier interactions in ionic conductors: A classical molecular-dynamics and Monte Carlo study on AgI.

F. Zimmer, P. Ballone, J. Maier, and M. Parrinello
J. Chem. Phys. 112 6416 (2000)
 

Last modified: Sunday 15 January 2006