BANERJEE, DEBARSHI
BANERJEE, DEBARSHI
Aqueous solution chemistry in silico and the role of data-driven approaches
2024-01-01 Banerjee, Debarshi; Azizi, Khatereh; Egan, Colin K.; Donkor, Edward Danquah; Malosso, Cesare; Pino, Solana Di; Mirón, Gonzalo Díaz; Stella, Martina; Sormani, Giulia; Hozana, Germaine Neza; Monti, Marta; Morzan, Uriel N.; Rodriguez, Alex; Cassone, Giuseppe; Jelic, Asja; Scherlis, Damian; Hassanali, Ali
Crystallization of L‐Cysteine in Heavy Water Induces Intrinsic Fluorescence
2025-01-01 Banerjee, Debarshi; Chibh, Sonika; Tiwari, Om Shanker; Mirón, Gonzalo Díaz; Monti, Marta; Yakir, Hadar R.; Pawar, Shweta; Fixler, Dror; Shimon, Linda J. W.; Gazit, Ehud; Hassanali, Ali
Data‐driven coordinate discovery and causal inference in molecular simulations
2026-09-23 Banerjee, Debarshi
Deconstructing the origins of interfacial catalysis: Why electric fields are inseparable from solvation
2025-01-01 Di Pino, Solana; Banerjee, Debarshi; Monti, Marta; Mirón, Gonzalo Díaz; Cassone, Giuseppe; Hassanali, Ali
Development of a computational toolbox to analyse first-passage times and diffusion coefficients in heterogeneous soft-matter system
2022-12-20 Banerjee, Debarshi
Exploring the Mechanisms behind Non-aromatic Fluorescence with the Density Functional Tight Binding Method
2024-01-01 Díaz Mirón, Gonzalo; Lien-Medrano, Carlos R.; Banerjee, Debarshi; Morzan, Uriel N.; Sentef, Michael A.; Gebauer, Ralph; Hassanali, Ali
Hydrogen Detachment in Diprotic Aromatics: O–H versus N–H Photodissociation in m-Aminophenol
2026-01-01 Tarasi, Facundo; Mirón, Gonzalo Díaz; Banerjee, Debarshi; Scherlis, Damián A.
Investigating causality between principal components in protein dynamics
2026-01-01 Banerjee, Debarshi; Hassanali, Ali; Laio, Alessandro
Investigating the Role of pH and Counterions in the Intrinsic Fluorescence of Solid-Statel-Lysine
2025-01-01 Monti, Marta; Cimmino, Luca; Díaz Mirón, Gonzalo; Diaferia, Carlo; Banerjee, Debarshi; Stella, Martina; Vitagliano, Luigi; Accardo, Antonella; Hassanali, Ali
Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors
2024-01-01 Díaz Mirón, Gonzalo; Lien-Medrano, Carlos R.; Banerjee, Debarshi; Monti, Marta; Aradi, Bálint; Sentef, Michael A.; Niehaus, Thomas A.; Hassanali, Ali
Towards a robust approach to infer causality from molecular dynamics simulations
2025-01-01 Del Tatto, Vittorio; Banerjee, Debarshi; Hassanali, Ali; Laio, Alessandro
Water-Mediated Reconfigurable Topology and Mechanics in Porous Peptide Materials
2026-01-01 Athiyarath, Vignesh; Naranjo, Elma; Dave, Dhwanit; Ridwan, Osman Goni; Arturo Rodriguez, Danilo A; Zhu, Qiang; Monti, Marta; Mirón, Gonzalo Díaz; Banerjee, Debarshi; Hassanali, Ali; Neary, Michelle C; Keeler, Eric G; Zhang, Sheng; Ulijn, Rein V; Chen, Xi