155 citations · 650 across the 44 of their papers we have counts for
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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…
Tracking Chirality during Molecular Motor Photoisomerization via Simulated Time-Resolved Circular Dichroism
Leonardo Biancorosso, Ali Hassanali, Mauro Stener +3
Ultrafast spectroscopic techniques are widely used to investigate photoinduced processes, yet they remain largely blind to molecular chirality. Here we introduce a framework for si…
Hydrogen-Bond Donor-Acceptor Imbalance in Low-Frequency Terahertz Water Spectra
Lilian Najm Alsayed, Florian Pabst, Giuseppe Cassone +2
The low-frequency dielectric response of liquid water is commonly described by a dominant Debye relaxation together with additional faster contributions whose microscopic origin re…
Quantum nuclear and band-dispersion effects recover near-UV absorption in short-hydrogen-bonded organic crystals
Jonas Hänseroth, Max Großmann, Malte Grunert +4
Near-UV optical absorption is increasingly reported in hydrogen-bonded organic and biomolecular materials lacking aromatic or extended pi-conjugated chromophores, yet its microscop…
Investigating causality between principal components in protein dynamics
Debarshi Banerjee, Ali Hassanali, Alessandro Laio
Principal component analysis (PCA) is widely used to characterize collective protein motions from molecular dynamics (MD) simulations. While PCA identifies the dominant modes of st…
Transferable machine learning of excited-state dynamics with extremal pooling
Cesare Malosso, Wei Bin How, Gonzalo Díaz Mirón +2
Photochemical processes govern phenomena ranging from solar energy conversion and atmospheric chemistry to vision and photosynthesis. Accurate simulation of these processes require…
Machine learning the non-radiative decay modes in photochemical processes
Debarshi Banerjee, Gonzalo Díaz Mirón, Alex Rodriguez +1
Non-radiative decay in photoexcited molecular systems is driven by nuclear motion toward conical intersections (CIs), where electronic states become degenerate and nonadiabatic tra…
Beyond the Virial Expansion: Microscopic Origins of Partial Molar Volumes in LiCl Solutions
Chun-Ting Lin, Diganta Dasgupta, Tinglu Yang +6
Although electrolyte density measurements have been reported for over a century, employing them to obtain accurate partial molar volume (PMV) profiles as a function of salt concent…
Causality in Liquid Water as a Hallmark of Emergent Glassy Dynamics
Leon Huet, Vittorio Del Tatto, Debarshi Banerjee +2
In molecular liquids such as water, time-delayed influences between microscopic or mesoscopic variables are typically probed using time-correlation functions, which are symmetric u…
Interfacial Electric Fields in Water Nanodroplets are Weakly Dependent on Curvature and pH
Gabriele Amante, Fortunata Panzera, Gabriele Centi +4
The origin of enhanced reactivity in aqueous microdroplets remains debated, with interfacial electric fields (IEFs) often invoked as catalytic drivers. Here, we provide a quantum-m…
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…
Collective Electronic Polarization Drives Charge Asymmetry at Oil-Water Interfaces
Gabriele Amante, Klaudia Mrazikova, Gabriele Centi +3
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine n…