We investigate the interplay between microscopic structure, dynamics and phase transformations in materials
using computer simulations and theory

 

Recent publications

  Two-Step to One-Step Nucleation of a Zeolite through a Metastable Gyroid Mesophase
A. Kumar and V. Molinero
J. Phys. Chem. Lett. 9 (2018) DOI: 10.1021/acs.jpclett.8b02413

  Why Is It So Difficult to Identify the Onset of Ice Premelting?
Y. Qiu and V. Molinero
J. Phys. Chem. Lett. 9 (2018) 5179-5182

  Ice-Liquid Oscillations in Nanoconfined Water
N. Kastelowitz and V. Molinero
ACS Nano 12 (2018) 8234-8239

 
  Preordering of water is not needed for ice recognition by hyperactive antifreeze proteins
A. Hudait, D. R. Moberg, Y. Qiu, N. Odendahl, F.Paesani, and V. Molinero
Proc. Nat. Acad. Sci. (2018) 201806996

 
  The clathrate-water interface is oleophilic
A. A. Bertolazzo, P. M. Naullage, B. Peters, and V. Molinero
J. Phys. Chem. Lett. 9 (2018) 3224–3231

 
  Why Is Gyroid More Difficult to Nucleate from Disordered Liquids Than Lamellar and Hexagonal Mesophases?
A.Kumar and V. Molinero
J. Phys. Chem. B 122 (2018) 4758–4770

 
  Ice-nucleating and Antifreeze Proteins Recognize Ice Through a Diversity of Anchored Clathrate and Ice-Like Motifs
A. Hudait, N. Odendahl, Y. Qiu, F. Paesani, and V. Molinero
J. Am. Chem. Soc. 140 (2018) 4905–4912

 
  What Controls the Limit of Supercooling and Superheating of Pinned Ice Surfaces?
P. M. Naullage, Y. Qiu, and V. Molinero
J. Chem. Phys. Lett. 9 (2018), 1712–1720

 
  Antifreeze Glycoproteins Bind Reversibly to Ice via Hydrophobic Groups
K. Mochizuki and V. Molinero
J. Am. Chem. Soc. 140 (2018), 4803–4811

 
  Is Water at the Graphite Interface Vapor-Like or Ice-Like?
Y. Qiu, L. Lupi, and V. Molinero
J. Phys. Chem. B 122 (2018), 3626–3634
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