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

  Antifreeze Glycoproteins Bind Reversibly to Ice via Hydrophobic Groups
K. Mochizuki and V. Molinero
J. Am. Chem. Soc. (2018), DOI: 10.1021/jacs.7b13630

  Is Water at the Graphite Interface Vapor-Like or Ice-Like?
Y. Qiu, L. Lupi, and V. Molinero
J. Phys. Chem. B (2018), DOI: 10.1021/acs.jpcb.7b11476
ACS Editors' Choice
  Role of Stacking Disorder in Ice Nucleation
L. Lupi, A. Hudait, B. Peters, M. Gruenwald, R. M. Mullen, A. H. Nguyen, and V. Molinero
Nature, 551 (2017), 218-222
  Molecular Recognition of Ice by Fully Flexible Molecules
P. M. Naullage, L. Lupi, and V. Molinero
J. Phys. Chem. C. 121 (2017) 26949–26957
  Promotion of Homogeneous Ice Nucleation by Soluble Molecules
K. Mochizuki, Y. Qiu, and V. Molinero
J. Am. Chem. Soc. 139 (2017), 17003–17006
  Soluble Oligomeric Nucleants: Simulations of Chain Length, Binding Strength,
and Volume Fraction Effects

G. Poon, T. Lemke, C. Peter, V. Molinero, and B. Peters
J. Phys. Chem. Lett.,8 (2017) 5815–5820
  Self-Assembly of Mesophases from Nanoparticles
A. Kumar and V. Molinero
J. Phys. Chem. Lett.,8 (2017) 5053-5058
  Reaction coordinate for ice crystallization on a soft surface
L. Lupi, R. Hanscam, Y. Qiu, and V. Molinero
J. Phys. Chem. Lett., 8 (2017) 4201-4205
  Sink or swim: ions and organics at the ice-air interface.
A. Hudait, M. T. Allen, and V. Molinero
J. Am. Chem. Soc. 139 (2017), 10095-10103
  Parameterization of a coarse-grained model with short-ranged interactions for modeling
fuel cell membranes with controlled water uptake

J. Lu, C. Miller, and V. Molinero
Phys. Chem. Chem. Phys. 19 (2017), 17698-17707
  The enhancement mechanism of glycolic acid on the formation of atmospheric sulfuric acid-ammonia molecular clusters
H. Zhang, O. Kupiainen-Maatta, X. Zhang, V. Molinero, Y. Zhang, Z Li
J. Chem. Phys. 146 (2017), 184308
  Strength of Alkane-Fluid Attraction Determines the Interfacial Orientation of Liquid Alkanes and Their Crystallization through Heterogeneous or Homogeneous Mechanisms
Y. Qiu and V. Molinero
Crystals, 7 (2017) 86
  Stability and Vapor Pressure of Aqueous Aggregates and Aerosols
Containing a Monovalent Ion

Y. Perez Sirkin, M. H. Factorovich, V. Molinero and D. A. Scherlis
J. Phys. Chem. A 121 (2017), 2597-2602
  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. 139 (2017) 3052-3064
  Systematic derivation of implicit solvent models for the study of polymer collapse
B. Song, N. Charest, H.A. Morriss-Andrews,V. Molinero and J.-E. Shea
J. Comp. Chem. 38 (2017) 1353-1361
  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