113 citations · 270 across the 6 of their papers we have counts for
7 papers
Probing Electronic Fluxes via Time-Resolved X-ray Scattering
Gunter Hermann, Vincent Pohl, Gopal Dixit +1
The current flux density is a vector field that can be used to describe theoretically how electrons flow in a system out-of-equilibrium. In this work, we unequivocally demonstrate…
Electronic Flux Density Maps Reveal Unique Current Patterns in a Single-Molecule-Graphene-Nanoribbon Junction
Vincent Pohl, Lukas Eugen Marsoner Steinkasserer, Jean Christophe Tremblay
To assist the design of novel, highly efficient molecular junctions, a deep understanding of the precise charge transport mechanisms through these devices is of prime importance. I…
An Open-Source Framework for -Electron Dynamics: II. Hybrid Density Functional Theory/Configuration Interaction Methodology
Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay
In this contribution, we extend our framework for analyzing and visualizing correlated many-electron dynamics to non-variational, highly scalable electronic structure method. Speci…
Cyanographone and Isocyanographone two asymmetrically functionalized graphene pseudohalides and their potential use in chemical sensing
Lukas Eugen Marsoner Steinkasserer, Vincent Pohl, Beate Paulus
Graphene pseudohalides are natural candidates for use in molecular sensing due to their greater chemical activity as compared to both graphene halides and pristine graphene. Though…
An Open-Source Framework for Analyzing -Electron Dynamics: I. Multi-Determinantal Wave Functions
Vincent Pohl, Gunter Hermann, Jean Christophe Tremblay
The aim of the present contribution is to provide a framework for analyzing and visualizing the correlated many-electron dynamics of molecular systems, where an explicitly time-dep…
ORBKIT - A Modular Python Toolbox for Cross-Platform Post-Processing of Quantum Chemical Wavefunction Data
Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay +3
ORBKIT is a toolbox for post-processing electronic structure calculations based on a highly modular and portable Python architecture. The program allows computing a multitude of el…
Adiabatic electronic flux density: a Born-Oppenheimer Broken Symmetry ansatz
Vincent Pohl, Jean Christophe Tremblay
The Born-Oppenheimer approximation leads to the counterintuitive result of a vanishing electronic flux density upon vibrational dynamics in the electronic ground state. To circumve…