62 citations · 91 across the 4 of their papers we have counts for
4 papers
Heron: Visualizing and Controlling Chemical Reaction Explorations and Networks
Charlotte H. Müller, Miguel Steiner, Jan P. Unsleber +6
Automated and high-throughput quantum chemical investigations into chemical processes have become feasible in great detail and broad scope. This results in an increase in complexit…
SCINE -- Software for Chemical Interaction Networks
Thomas Weymuth, Jan P. Unsleber, Paul L. Tuertscher +11
The software for chemical interaction networks (SCINE) project aims at pushing the frontier of quantum chemical calculations on molecular structures to a new level. While calculati…
Automated Preparation of Nanoscopic Structures: Graph-Based Sequence Analysis, Mismatch Detection, and pH-Consistent Protonation with Uncertainty Estimates
Katja-Sophia Csizi, Markus Reiher
Structure and function in nanoscale atomistic assemblies are tightly coupled, and every atom with its specific position and even every electron will have a decisive effect on the e…
Universal QM/MM Approaches for General Nanoscale Applications
Katja-Sophia Csizi, Markus Reiher
Quantum mechanics/molecular mechanics (QM/MM) hybrid models allow one to address chemical phenomena in complex molecular environments. Whereas this modeling approach can cope with…