155 citations · 650 across the 44 of their papers we have counts for
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High Dimensional Fluctuations in Liquid Water: Combining Chemical Intuition with Unsupervised Learning
Adu Offei-Danso, Ali Hassanali, Alex Rodriguez
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data…
Statistical physics of inhomogeneous transport: Unification of diffusion laws and inference from first-passage statistics
Roman Belousov, Ali Hassanali, Édgar Roldán
Characterization of composite materials, whose properties vary in space over microscopic scales, has become a problem of broad interdisciplinary interest. In particular, estimation…
Learning the Hydrophilic, Hydrophobic and Aromatic Character of Amino Acids from their Interfacial Thermal Conductance in Water
Heydar Hamzi, Ali Rajabpour, Édgar Roldán +1
In this study, the thermal relaxation of the 20 naturally occurring amino-acids in water is investigated using transient non-equilibrium molecular-dynamics simulations. By modeling…
Water Self-Dissociation is Insensitive to Nanoscale Environments
Solana Di Pino, Yamila A. Perez Sirkin, Uriel N. Morzan +3
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. T…