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Journal of Chemical Theory and Computation|July 15, 2025
Acceleration of Semiempirical Electronic Structure Theory Calculations on Consumer-Grade GPUs Using Mixed-Precision Density Matrix PurificationPit Steinbach, Christoph BannwarthPhysical Chemistry Chemical Physics : PCCP|June 3, 2024
Combining low-cost electronic structure theory and low-cost parallel computing architecturePit Steinbach, Christoph BannwarthAngewandte Chemie (International Ed. in English)|December 20, 2023
Diaryltriazolium Photoswitch: Reaching a Millisecond Cycloreversion with High Stability and NIR AbsorptionDušan Kolarski, Pit Steinbach, Christoph Bannwarth, et al.Journal of the American Chemical Society|June 6, 2022
Photochemical Deracemization of Chiral Alkenes via Triplet Energy TransferThilo Kratz, Pit Steinbach, Stefan Breitenlechner, et al.Angewandte Chemie (International Ed. in English)|September 9, 2021
Cycloadditions of Donor-Acceptor Cyclopropanes and -butanes using S=N-Containing Reagents: Access to Cyclic Sulfinamides, Sulfonamides, and SulfinamidinesGwyndaf A Oliver, Maximilian N Loch, André U Augustin, et al.The Journal of Physical Chemistry Letters|May 5, 2023
Finding Excited-State Minimum Energy Crossing Points on a Budget: Non-Self-Consistent Tight-Binding MethodsPhilipp Pracht, Christoph BannwarthJournal of Chemical Theory and Computation|September 19, 2022
Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding MethodsPhilipp Pracht, Christoph BannwarthJournal of Chemical Information and Modeling|August 19, 2025
An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital FeaturesYing Chen, Christoph BannwarthThe Journal of Chemical Physics|March 21, 2024
CREST-A program for the exploration of low-energy molecular chemical spacePhilipp Pracht, Stefan Grimme, Christoph Bannwarth, et al.The Journal of Chemical Physics|August 8, 2016
Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB)Stefan Grimme, Christoph BannwarthPageof 6