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

  A High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions Through Short-Ranged Potentials
J. Lu, L. C. Jacobson, Y. Perez Sirkin, and V. Molinero
J. Chem. Theory and Comp.(2016), DOI: 10.1021/acs.jctc.6b00874

  Comparison of Liquid-state Anomalies in Stillinger-Weber Models of Water, Silicon and Germanium
D. Dhabal, C. Chakravarty, V. Molinero, and H. K. Kashyap
J. Chem. Phys. 145 (2016), 214502

  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