Publications

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

2025

Ye, S.; Mengdi, H.; Luyang, S.; Song, Z.; Chen, H.; Gao, P.; Hou, G.; Stoychev, G. L.; Wang, B.; Yang, D.; Qu, J., Electronic Structure Origins of Distinct Hydrogenation Activities Observed for Linear and Bent Bimetallic µ-Nitrides, Angew. Chem. Int. Ed., 2025, e202424571.
DOI: 10.1002/anie.202424571

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 automated 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.

Müller, S.; Nevolianis, T.; Garcia-Ratés, M.; Riplinger, C.; Leonhard, K.; Smirnova, I., Predicting solvation free energies for neutral molecules in any solvent with openCOSMO-RS, Fluid Phase Equilib., 2024, 589, 114250.
DOI: 10.1016/j.fluid.2024.114250

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., Quantum computing in pharma: A multilayer embedding approach for near future applications 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