113 citations · 270 across the 6 of their papers we have counts for
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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…