20 citations · 43 across the 3 of their papers we have counts for
3 papers
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…
Ultra-Fast Semi-Empirical Quantum Chemistry for High-Throughput Computational Campaigns with Sparrow
Francesco Bosia, Peikun Zheng, Alain Vaucher +3
Semi-empirical quantum chemical approaches are known to compromise accuracy for feasibility of calculations on huge molecules. However, the need for ultrafast calculations in inter…
Ultra-fast Spectroscopy for High-Throughput and Interactive Quantum Chemistry
Francesco Bosia, Thomas Weymuth, Markus Reiher
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and int…