Publications

Since its foundation, FACCTs has authored or contributed to various scientific publications.

2025

Wittmann, L.; Garcia-Ratés, M.; Riplinger, C., Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii. J. Comput. Chem., 2025, 46, e70099.
DOI: 10.1002/jcc.70099

de Souza, B., GOAT: A Global Optimization Algorithm for Molecules and Atomic Clusters. Angew. Chem. Int. Ed. 2025, e202500393.
DOI: 10.1002/anie.202500393

GOAT is a global optimization algorithm for molecules and atomic clusters implemented in ORCA. It can be used for atuomated conformer ensemble generation, reaction exploration and more. GOAT can be combined with a variety of electronic structure methods implemented in the ORCA quantum chemistry software package. These include semi-empirical methods like GFN-xTB or DFT.

Carder, H. M.; Occhialini, G.; Bistoni G.; Riplinger, C.; Kwan, E. E.; Wendlandt, A. E., The sugar cube: Network control and emergence in stereoediting reactions. Science, 2024, 385, 456-463.
DOI: 10.1126/science.adp2447

Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M., Extension of the D3 and D4 London dispersion corrections to the full actinides series, Phys. Chem. Chem. Phys. 2024, 26, 21379-21394.
DOI: 10.1039/D4CP01514B

Kaltschnee, L.; Pravdivtsev, A. N.; Gehl, M.; Huang, G.; Stoychev, G. L.; Riplinger, C.; Keitel, M.; Neese, F.; Hövener, J.-B.; Auer, A. A.; Griesinger, C.; Shima S.; Glöggler, S., Parahydrogen-enhanced magnetic resonance identification of intermediates in [Fe]-hydrogenase catalysis. Nat. Catal. 2024, 7, 1417–1429.
DOI: 10.1038/s41929-024-01262

Izsák, R.; Riplinger, C.; Blunt, N. S.; de Souza, B.; Holzmann, N.; Crawford, O.; J. Camps, J.; Neese, F.; Schopf, P., J. Comput. Chem. 2023, 44, 406.
DOI: 10.1002/jcc.26958

Beck, M. E.; Riplinger C.; Neese F.; Bistoni G., Unraveling individual host–guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist binding, J. Comput. Chem. 2021, 42, 293–302.
DOI: 10.1002/jcc.26454

Guo, Y.; Riplinger, C.; Liakos, D. G.; Becker, U.; Saitow, M.; Neese, F., Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T/T)], J. Chem. Phys. 2020, 152, 024116.
DOI: 10.1063/1.5127550