266 citations · 328 across the 6 of their papers we have counts for
6 papers
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…
The Collective Burst Mechanism of Angular Jumps in Liquid Water
Adu Offei-Danso, Uriel N. Morzan, Alex Rodriguez +2
Understanding the microscopic origins of collective reorientational motions in aqueous systems requires techniques that allow us to reach beyond our chemical imagination. Herein, w…
Water Self-Dissociation is Insensitive to Nanoscale Environments
Solana Di Pino, Yamila A. Perez Sirkin, Uriel N. Morzan +3
Nanoconfinement effects on water dissociation and reactivity remain controversial, despite their importance to understand the aqueous chemistry at interfaces, pores, or aerosols. T…
Eigenvector Centrality Distribution for Characterization of Protein Allosteric Pathways
Christian F. A. Negre, Uriel N. Morzan, Heidi Hendrickson +6
Determining the principal energy pathways for allosteric communication in biomolecules, that occur as a result of thermal motion, remains challenging due to the intrinsic complexit…
Electron transport in real time from first-principles
Uriel N. Morzan, Francisco F. Ramirez, Mariano C. Gonzalez Lebrero +1
While the vast majority of calculations reported on molecular conductance have been based on the static non-equilibrium Green's function formalism combined with density functional…