3 papers
physics.chem-ph2025
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…
physics.chem-ph2025
Automated Microsolvation for Minimum Energy Path Construction in Solution
Paul L. Türtscher, Markus Reiher
Describing chemical reactions in solution on a molecular level is a challenging task due to the high mobility of weakly interacting solvent molecules which requires configurational…
physics.chem-ph2024
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…