155 citations · 650 across the 44 of their papers we have counts for
9 papers · 1 filter
The Photochemical Birth of the Hydrated Electron in Liquid Water
Gonzalo Díaz Mirón, Cesare Malosso, Solana Di Pino +4
The photophysics and photochemistry associated with irradiating UV light in liquid water is central to numerous physical, chemical and biological processes. One of the key events i…
Investigating the Role of pH and Counterions in the Intrinsic Fluorescence of Solid-State L-Lysine
Marta Monti, Luca Cimmino, Gonzalo Díaz Mirón +6
There is currently a growing interest in understanding the origins of intrinsic fluorescence as a way to design non-invasive probes for biophysical processes. In this regard, under…
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…
Deconstructing the Origins of Interfacial Catalysis: Why Electric Fields are Inseparable from Solvation
Solana Di Pino, Debarshi Banerjee, Marta Monti +3
In the last decade, there has been a surge of experiments showing that certain chemical reactions undergo an enormous boost when taken from bulk aqueous conditions to microdroplet…
Defects at Play: Shaping the Photophysics and Photochemistry of Ice
Marta Monti, Yu Jin, Gonzalo Díaz Mirón +4
The mechanisms by which light interacts with ice and the impact of photo-induced reactions are central to our understanding of environmental, atmospheric and astrophysical processe…
Acid Base Chemistry of Short Hydrogen Bonds: A Tale of Schrödinger's Cat in Glutamine-Derived Crystals
Muhammad Nawaz Qaisrani, Nandha Kumar, Christian Dreßler +2
Short hydrogen bonds (SHBs), defined by donor-acceptor distances below 2.5 Angstrom, represent a distinct regime in acid-base chemistry where conventional models of hydrogen bondin…
Opportunities and Challenges in Unsupervised Learning: The Case of Aqueous Electrolyte Solutions
Giulia Sormani, Alex Rodriguez, Ali Hassanali
Machine learning has emerged as a powerful tool in atomistic simulations, enabling the identification of complex patterns in molecular systems limiting human intervention and bias.…
Towards a robust approach to infer causality in molecular systems satisfying detailed balance
Vittorio Del Tatto, Debarshi Banerjee, Ali Hassanali +1
The ability to distinguish between correlation and causation of variables in molecular systems remains an interesting and open area of investigation. In this work, we probe causali…
Turning on the Light: Polymorphism-Induced Photoluminescence in Cysteine Crystals
Debarshi Banerjee, Sonika Chibh, Om Shanker Tiwari +8
Photoluminescence of non-aromatic supramolecular chemical assemblies has attracted considerable attention in recent years due to its potential for use in molecular sensing and imag…