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Hölzer, Christian, Gordiy, Igor, Grimme, Stefan, Bursch, Markus (2024) Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set. Journal of Chemical Information and Modeling, 64 (3) 825-836 doi:10.1021/acs.jcim.3c01832

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Reference TypeJournal (article/letter/editorial)
TitleHybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set
JournalJournal of Chemical Information and Modeling
AuthorsHölzer, ChristianAuthor
Gordiy, IgorAuthor
Grimme, StefanAuthor
Bursch, MarkusAuthor
Year2024 (February 12)Volume64
Issue3
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jcim.3c01832Search in ResearchGate
Generate Citation Formats
Mindat Ref. ID17156783Long-form Identifiermindat:1:5:17156783:2
GUID0
Full ReferenceHölzer, Christian, Gordiy, Igor, Grimme, Stefan, Bursch, Markus (2024) Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set. Journal of Chemical Information and Modeling, 64 (3) 825-836 doi:10.1021/acs.jcim.3c01832
Plain TextHölzer, Christian, Gordiy, Igor, Grimme, Stefan, Bursch, Markus (2024) Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set. Journal of Chemical Information and Modeling, 64 (3) 825-836 doi:10.1021/acs.jcim.3c01832
In(2024, February) Journal of Chemical Information and Modeling Vol. 64 (3) American Chemical Society (ACS)

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Hölzer, Christian, Oerder, Rick, Grimme, Stefan, Hamaekers, Jan (2024) ConfRank: Improving GFN-FF Conformer Ranking with Pairwise Training. Journal of Chemical Information and Modeling, 64 (23). doi:10.1021/acs.jcim.4c01524
Wittmann, Lukas, Gordiy, Igor, Friede, Marvin, Helmich-Paris, Benjamin, Grimme, Stefan, Hansen, Andreas, Bursch, Markus (2024) Extension of the D3 and D4 London dispersion corrections to the full actinides series. Physical Chemistry Chemical Physics, 26 (32) 21379-21394 doi:10.1039/d4cp01514b
Bursch, Markus, Hansen, Andreas, Grimme, Stefan (2017) Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method. Inorganic Chemistry, 56 (20) 12485-12491 doi:10.1021/acs.inorgchem.7b01950
Rose, Thomas, Bursch, Markus, Mewes, Jan-Michael, Grimme, Stefan (2024) Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model. Inorganic Chemistry, 63 (41). doi:10.1021/acs.inorgchem.4c03215
Wittmann, Lukas, Neugebauer, Hagen, Grimme, Stefan, Bursch, Markus (2023) Dispersion-corrected r2SCAN based double-hybrid functionals. The Journal of Chemical Physics, 159 (22) doi:10.1063/5.0174988
Torrens-Fontanals, Mariona, Tourlas, Panagiotis, Doerr, Stefan, De Fabritiis, Gianni (2024) PlayMolecule Viewer: A Toolkit for the Visualization of Molecules and Other Data. Journal of Chemical Information and Modeling, 64 (3) 584-589 doi:10.1021/acs.jcim.3c01776
Bursch, Markus, Neugebauer, Hagen, Ehlert, Sebastian, Grimme, Stefan (2022) Dispersion corrected r2SCAN based global hybrid functionals: r2SCANh, r2SCAN0, and r2SCAN50. The Journal of Chemical Physics, 156 (13) 134105pp. doi:10.1063/5.0086040
Oerder, Rick; Hölzer, Christian; Hamaekers, Jan (2025) ConfRank+: Extending Conformer Ranking to Charged Molecules. Journal of Chemical Information and Modeling, 65 (16). doi:10.1021/acs.jcim.5c01259
Friede, Marvin, Hölzer, Christian, Ehlert, Sebastian, Grimme, Stefan (2024) dxtb—An efficient and fully differentiable framework for extended tight-binding. The Journal of Chemical Physics, 161 (6) doi:10.1063/5.0216715
Bursch, Markus, Mewes, Jan‐Michael, Hansen, Andreas, Grimme, Stefan (2022) Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**. Angewandte Chemie, 134 (42) doi:10.1002/ange.202205735
Neugebauer, Hagen, Bohle, Fabian, Bursch, Markus, Hansen, Andreas, Grimme, Stefan (2020) Benchmark Study of Electrochemical Redox Potentials Calculated with Semiempirical and DFT Methods. The Journal of Physical Chemistry A, 124 (35) 7166-7176 doi:10.1021/acs.jpca.0c05052
 
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