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

  Ice nucleation efficiency of hydroxylated organic surfaces is controlled by their
structural fluctuations and mismatch to ice.

Y. Qiu, N. Odendahl, A. Hudait, R. H. Mason, A. K. Bertram, F. Paesani, P. J. DeMott,
and V. Molinero
J. Am. Chem. Soc. (2017) DOI: 10.1021/jacs.6b12210
 
  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. 13 (2017), 245-264

 
  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
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