output
19962025
most citedFirst-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent

63 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions

5 papers

math.DS2025

Shannon Weights for binary dynamical recurrent sources of zero entropy

Ali Akhavi, Eda Cesaratto, Frédéric Paccaut +2

A probabilistic source is defined as the set of infinite words (over a given denumerable alphabet) endowed with a probability . The paper deals with general binary sources where…

cond-mat.mtrl-sci2016★ 22 cited

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…

physics.atm-clus2011★ 40 cited

Electronic excited state of protonated aromatic molecules: protonated Fluorene

Ivan Alata, Michel Broquier, Claude Dedonder +2

The photo-fragmentation spectrum of protonated fluorene has been recorded in the visible spectral region, largely red shifted as compared to the first excited state absorption of n…

physics.chem-ph2009★ 63 cited

First-principles molecular dynamics simulations at solid-liquid interfaces with a continuum solvent

Veronica M. Sanchez, Mariela Sued, Damian A. Scherlis

Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecul…

chem-ph1996★ 16 cited

Molecular dynamics study of solvation effects on acid dissociation in aprotic media

Daniel Laria, Raymond Kapral, Dario Estrin +1

Acid ionization in aprotic media is studied using Molecular Dynamics techniques. In particular, models for HCl ionization in acetonitrile and dimethylsulfoxide are investigated. Th…