155 citations · 650 across the 44 of their papers we have counts for
12 papers · 1 filter
Reinterpreting ultrafast experiments on supercooled water: Glass transition versus liquid-liquid criticality
Florian Pabst, Ali Hassanali
Water's anomalous properties have been hypothesized to originate from a liquid-liquid critical point in the supercooled regime, separating high- and low-density liquid states. Expe…
Glassy Signatures in Water's Second Liquid
Florian Pabst, Ali Hassanali
The origin of water's anomalous behavior remains a central open problem in the physical sciences and is often attributed to a liquid-liquid transition (LLT) between high- and low-d…
Dynamical Heterogeneity in Supercooled Water and its Spectroscopic Fingerprints
Cesare Malosso, Edward Danquah Donkor, Stefano Baroni +1
A growing body of theoretical and experimental evidence strongly supports the existence of a second liquid-liquid critical point (LLCP) in deeply supercooled water leading to the c…
Evidence of ferroelectric features in low-density supercooled water from ab initio deep neural-network simulations
Cesare Malosso, Natalia Manko, Maria Grazia Izzo +2
Over the last decade, an increasing body of evidence has emerged, supporting the existence of a metastable liquid-liquid critical point in supercooled water, whereby two distinct l…
Beyond Local Structures In Critical Supercooled Water Through Unsupervised Learning
Edward Danquah Donkor, Adu Offei-Danso, Alex Rodriguez +2
The presence of a second critical point in water has been a topic of intense investigation for the last few decades. The molecular origins underlying this phenomenon are typically…
Do Machine-Learning Atomic Descriptors and Order Parameters Tell the Same Story? The Case of Liquid Water
Edward Danquah Donkor, Alessandro Laio, Ali Hassanali
Machine-learning (ML) has become a key workhorse in molecular simulations. Building an ML model in this context, involves encoding the information of chemical environments using lo…
The Collective Burst Mechanism of Angular Jumps in Liquid Water
Adu Offei-Danso, Uriel N. Morzan, Alex Rodriguez +2
Understanding the microscopic origins of collective reorientational motions in aqueous systems requires techniques that allow us to reach beyond our chemical imagination. Herein, w…
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…
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…
Network approach towards understanding the crazing in glassy amorphous polymers
Sudarkodi Venkatesan, R. P. Vivek-Ananth, R. P. Sreejith +3
We have used molecular dynamics to simulate an amorphous glassy polymer with long chains to study deformation mechanism of crazing and associated void statistics. The Van der Waals…
The Excess Proton at the Air-Water Interface: The Role of Instantaneous Liquid Interfaces
Federico Giberti, Ali A. Hassanali
The magnitude of the pH of the surface of water continues to be a contentious topic in the physical chemistry of aqueous interfaces. Recent theoretical studies have shown little or…