235 citations · 527 across the 18 of their papers we have counts for
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High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz +10
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual…
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…
The Transferability Limits of Static Benchmarks
Thomas Weymuth, Markus Reiher
Every practical method to solve the Schrödinger equation for interacting many-particle systems introduces approximations. Such methods are therefore plagued by systematic errors. F…
Heuristics and Uncertainty Quantification in Rational and Inverse Compound and Catalyst Design
Thomas Weymuth, Markus Reiher
The goal of inverse (quantum) approaches is to devise methods and approaches capable of efficiently searching chemical space in such a way that the design of novel materials and co…