155 citations · 650 across the 44 of their papers we have counts for
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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…
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…
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…
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…
Data-Driven Discovery of the Origins of UV Absorption in Alpha-3C Protein
Germaine Neza Hozana, Gonzalo Díaz Mirón, Ali Hassanali
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 300 n…
Trajectory Surface Hopping with Tight Binding Density Functional Theory applied to Molecular Motors
Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee +5
Non-adiabatic molecular dynamics (NAMD) has become an essential computational technique for studying the photophysical relaxation of molecular systems after light absorption. These…
The Joint Solvation Interaction
Ali Hassanali, Colin K. Egan
The solvent-induced interactions (SII) between flexible solutes can be separated into two distinct components: the solvation-induced conformational effect, and the joint solvation…
Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches
Debarshi Banerjee, Khatereh Azizi, Colin K. Egan +14
The use of computer simulations to study the properties of aqueous systems is, today more than ever, an active area of research. In this context, during the last decade there has b…
Exploring the Mechanisms Behind Non Aromatic Fluorescence with Density Functional Tight Binding Method
Gonzalo Díaz Mirón, Carlos R. Lien-Medrano, Debarshi Banerjee +4
Recent experimental findings reveal non-conventional fluorescence emission in biological systems devoid of conjugated bonds or aromatic compounds, termed \textit{Non-Aromatic Fluor…
Charge gradients around dendritic voids cause nanoscale inhomogeneities in liquid water
Tereza Schonfeldova, Nathan Dupertuis, Yixing Chen +5
Water is the matrix of life and is generally considered a homogeneous, uniform, liquid. Recent experiments report that water is instead a two-state liquid. However, subsequently, t…
Charge Transfer as a Ubiquitous Mechanism in Determining the Negative Charge at Hydrophobic Interfaces
Emiliano Poli, Kwang H. Jong, Ali Hassanali
The origin of the apparent negative charge at hydrophobic-water interfaces has fueled one of the biggest debates in physical chemistry for several decades. The most common interpre…