Selecting relevant structural features for glassy dynamics by information imbalance
We numerically investigate the identification of relevant structural features that contribute to
the dynamical heterogeneity in a model glass-forming liquid. By employing the recently …
the dynamical heterogeneity in a model glass-forming liquid. By employing the recently …
A data driven approach to classify descriptors based on their efficiency in translating noisy trajectories into physically-relevant information
Reconstructing the physical complexity of many-body dynamical systems can be
challenging. Starting from the trajectories of their constitutive units (raw data), typical …
challenging. Starting from the trajectories of their constitutive units (raw data), typical …
Thermal Transport and Thermal Polarization of Water in the Supercooled Regime
G Zhao, F Bresme - The Journal of Physical Chemistry Letters, 2024 - ACS Publications
The behavior of water in the deep supercooled regime has attracted significant interest,
motivated by the hypothesis of the second critical point of water. Previous studies indicated …
motivated by the hypothesis of the second critical point of water. Previous studies indicated …
Local number fluctuations in ordered and disordered phases of water across temperatures: Higher-order moments and degrees of tetrahedrality
The isothermal compressibility (ie, related to the asymptotic number variance) of equilibrium
liquid water as a function of temperature is minimal under near-ambient conditions. This …
liquid water as a function of temperature is minimal under near-ambient conditions. This …
Toward mitigating the impact of non-bulk defects on describing water structure in salt aqueous solutions: Characterizing solution density with a network-based …
J Han, Y Gao, Y Feng, Z Yu, J Wu… - The Journal of Chemical …, 2025 - pubs.aip.org
Structural indicators, also known as structural descriptors, including order parameters, have
been proposed to quantify the structural properties of water to account for its anomalous …
been proposed to quantify the structural properties of water to account for its anomalous …
Data-Driven Discovery of the Origins of UV Absorption in Alpha-3C Protein
GN Hozana, GD Mirón, A Hassanali - arXiv preprint arXiv:2410.08624, 2024 - arxiv.org
Over the last decade, there has been a growing body of experimental work showing that
proteins devoid of aromatic and conjugated groups can absorb light in the near-UV beyond …
proteins devoid of aromatic and conjugated groups can absorb light in the near-UV beyond …
Optimal Spatiotemporal Resolutions
In general, the comprehension of any type of complex system depends on the resolution
used to look at the phenomena occurring within it. But identifying a priori, for example, the …
used to look at the phenomena occurring within it. But identifying a priori, for example, the …