Publications

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

2026

Tetenberg, T.; Neugebauer, H.; Plett, C.; Bursch, M.; Santhosh, N.; Riplinger, C., ORCA Meets Python – The ORCA Python Interface OPI, J. Chem. Theory Comput., 2025, ACS Editors’ Choice.
DOI: 10.1021/acs.jctc.5c02141

The ORCA Python Interface (OPI) is a Python library to create input and parse output of ORCA. It is designed as an open source community effort to make ORCA calculations as accessible as possible and is consistently supported by FACCTs.

2025

Dittmer, A.; Leyser da Costa Gouveia, T.; Sivalingam, K.; DeBeer, S.; Neese, F.; Manganas, D., Revisiting the band gap problem in bulk Co₃O₄ and its isostructural Zn and Al derivatives through the lens of theoretical spectroscopy, Phys. Chem. Chem. Phys., 2025, 27, 17225-17244.
DOI: 10.1039/D5CP01735A

Santra, G.; Bursch, M.; Wittmann, L., Modified Opposite-Spin-Scaled Double-Hybrid Functionals, J. Phys. Chem. A, 2025, 129, 7218-7228.
DOI: 10.1021/acs.jpca.5c01035

Grigorash, D.; Müller, S.; Heid, E.; Neese, F.; Liakos, D. G.; Riplinger, R.; Garcia-Ratés, M.; Paricaud, P.; Stenby, H. E.; Smirnova, I., Yan, W., A comprehensive approach to incorporating intermolecular dispersion into the openCOSMO-RS model. Part 2: Atomic polarizabilities, Chem. Eng. Sci., 2025, 122170.
DOI: 10.1016/j.ces.2025.122170

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.

2024

Rose, T.; Bursch, M.; Mewes, J.-M.; Grimme, S., Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model, Inorg. Chem., 2024, 63, 19364–19374.
DOI: 10.1021/acs.inorgchem.4c03215

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

2023

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

2021

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

2020

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