We use computer simulations, statistical mechanics and develop novel models to investigate the interplay between microscopic structure, dynamics and phase transformations in materials. 

 

Recent publications

  Pre-Ordering of Interfacial Water in the Pathway of Heterogeneous Ice Nucleation Does Not Lead to a Two-Step Crystallization Mechanism
L. Lupi, B. Peters, and V. Molinero
J. Chem. Phys. 145 (2016), 211910

 
  What Determines the Ice Polymorph in Clouds?
A. Hudait and V. Molinero
J. Am. Chem. Soc 138 (2016) 8958-8967
read JACS Spotlight on this article
 
  Relationship Between the Line of Density Anomaly and the Lines of Melting, Crystallization, Cavitation and Liquid Spinodal in Coarse-Grained Water Models
J. Lu, C. Chakravarty, and V. Molinero
J. Chem. Phys. 144 (2016) 234507
 
  Vapor Pressure of Aqueous Solutions of Electrolytes Reproduced with
Coarse-Grained Models without Electrostatics

Y. A. Perez Sirkin, M. Factorovich, V. Molinero, and D. A. Scherlis
J. Chem. Theory and Comp. 12 (2016), 2942-2949
 
  Modeling Molecular Interactions in Water:
From Pairwise to Many-body Potential Energy Functions.

G. A. Cisneros, K. T. Wikfeldt, L. Ojamae, J. Lu, Y. Xu, H. Torabifard, A. P. Bartok-Partay, G. Csanyi, V. Molinero, F. Paesani, Chem. Rev. 116 (2016), 7501-7528
 
  Free Energy Contributions and Structural Characterization of Stacking Disordered Ices.
A. Hudait, S. Qiu, L. Lupi, and V. Molinero
Phys. Chem. Chem. Phys. 18 (2016), 9544-9553
 
  Water-like Anomalies and Phase Behavior of a Pair Potential that Stabilizes Diamond
A. A. Bertolazzo, A. Kumar, C. Chakravarty, and V. Molinero
J. Phys. Chem. B 120 (2016) 1649-1659