Search

4 results in Keywords: Multiscale modelling

Theoretical and Computational Chemistry

Multiscale Simulations of Singlet and Triplet Exciton Dynamics in Disordered Molecular Systems based on Many-Body Green’s Functions Theory

Jens Wehner, Björn Baumeier

Version 1 posted 19 April 2019

760

Downloads

Theoretical and Computational Chemistry

Overview on Building Blocks and Applications of Efficient and Robust Extended Tight Binding

Abylay Katbashev, Marcel Stahn, Thomas Rose, Vahideh Alizadeh, Marvin Friede, Christoph Plett, Pit Steinbach, Sebastian Ehlert

Version 1 posted 10 December 2024

142

Downloads

Theoretical and Computational Chemistry

KVIK Optimiser - An Enhanced ReaxFF Force Field Training Approach

Daniel Gaissmaier, Matthias van den Borg, Donato Fantauzzi, Timo Jacob

Version 2 posted 04 July 2022

754

Downloads

1

Citations

Materials Science

PerQueue: Managing Complex and Dynamic Workflows

Benjamin Sjølin, William Hansen, Armando Antonio Morin-Martinez, Martin Hoffmann Petersen, Laura Hannemose Rieger, Tejs Vegge, Juan Maria Garcia-Lastra, Ivano Eligio Castelli

Version 1 posted 16 May 2024

239

Downloads