113 citations · 337 across the 12 of their papers we have counts for
12 papers
Charge Migration in Heterocyclic Five-Membered Rings
Sucharita Giri, Gopal Dixit, Jean Christophe Tremblay
This contribution presents numerical simulations of N-electron dynamics in heterocyclic five-membered ring molecules to shed light on the effect of molecular symmetry on charge mig…
Stochastic Multi Configuration Time-Dependent Hartree for Dissipative Quantum Dynamics with Strong Intramolecular Coupling
Souvik Mandal, Fabien Gatti, Oussama Bindech +2
In this article, we explore the dissipation dynamics of a strongly coupled multidimensional system in contact with a Markovian bath following a system-bath approach. We use in this…
Probing the Effect of Molecular Structure Saddling on Ultrafast Charge Migration via Time-Resolved X-ray Diffraction
Sucharita Giri, Jean Christophe Tremblay, Gopal Dixit
Metal-corroles are macrocycle organic molecules with numerous practical applications. In particular, copper corroles exhibit an interesting saddled geometry, which has attracted si…
Imaging charge-migration in chiral molecules using time-resolved x-ray diffraction
Sucharita Giri, Jean Christophe Tremblay, Gopal Dixit
Four-dimensional imaging of charge migration is crucial to the understanding of several ubiquitous processes in nature. The present work focuses on imaging of charge migration in a…
Probing molecular chirality via laser-induced electronic fluxes
Sucharita Giri, Alexandra Maxi Dudzinski, Jean Christophe Tremblay +1
Chirality is ubiquitous in nature and of fundamental importance in science. The present work focuses on understanding the conditions required to modify the chirality during ultrafa…
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…
Comparison of Donor-Acceptor -Conjugated Dyes in Model Solar Cells: A Study of Interfacial Ultrafast Electron Migration
Gunter Hermann, Felix Witte, Jean Christophe Tremblay
Interfacial ultrafast electron migration processes are simulated in finite cluster models of dye-sensitized solar cells within a single active electron approach. Initially, three d…
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…
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…