7 citations · 17 across the 9 of their papers we have counts for
10 papers
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…
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…
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…
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…
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…
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…
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…