658 citations · 936 across the 15 of their papers we have counts for
15 papers
Bias, length, or coupling? What controls the quantum efficiency of electroluminescent single-polymers
Facundo Tarasi, Esteban D. Gadea, Tchavdar Todorov +1
Since the first evidence of luminescence of organic polymers in STM junctions, efforts have been invested in elucidating how to leverage the voltage, anchoring chemistry, and molec…
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…
ZundEig: The Structure of the Proton in Liquid Water From Unsupervised Learning
Solana Di Pino, Edward Danquah Donkor, Verónica M. Sánchez +4
The structure of the excess proton in liquid water has been the subject of lively debate from both experimental and theoretical fronts for the last century. Fluctuations of the pro…
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…
Driven Liouville-von Neumann Equation for Quantum Transport and Multiple-Probe Green's Functions
Francisco Ramírez, Daniel Dundas, Cristián G. Sánchez +2
The so called Driven Liouville-von Neumann equation is a dynamical formulation to simulate a voltage bias across a molecular system and to model a time-dependent current in a grand…
A Quantum-Mechanics Molecular-Mechanics scheme for extended systems
Diego Hunt, Veronica M. Sanchez, Damian A. Scherlis
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for…