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fragment of The Great Wave off Kanagawa by Hokusai


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

structure of liquid water • thermodynamic anomalies • hydration thermodynamics • water-mediated interactions • supercooled water • solvation structure and association of ions in water • hydrophobic attraction • wetting-drying transitions • nucleation and growth of ice • mechanisms of formation of clathrate hydrates • heterogeneous nucleation of ice on aerosols • fuel cell membranes • quasicrystals • liquid crystals • coarse-grained models • tetrahedral liquids • capillary condensation • confined ices


Recent Publications


Liquid-Liquid Transition in a Machine-Learned Coarse grained Water Model

D. Dhabal, R. Kumar, and V. Molinero

ChemRxiv (2024)



Functional aggregation of cell-free proteins enables fungal ice nucleation

R. Schwidetzky, I. de Almeida Ribeiro, N. Bothen, A. Backes, A.L. DeVries, M. Bonn, J. Fröhlich-Nowoisky, V. Molinero, and K. Meister

Proceedings of the National Academy of Sciences 120 (46) e2303243120





Nanobubble Stability and Formation on Solid–Liquid Interfaces in Open Environments

E.D. Gadea, V. Molinero, and D.A. Scherlis

Nano Letters (15), 7206-7212 (2023)


The Molinero research group gratefully acknowledges its current and past sponsors

NSF logo
ARL logo
Arnold and Mabel Beckman Foundation logo
The Camille and Henry Dreyfus Foundation, Inc. logo
CHPC logo
Agencia logo
Myriad logo
AFOSR logo
DOE Office of Science logo
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Last Updated: 1/17/24