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Controlled ligand distortion and its consequences for structure, symmetry, conformation and spin-state preferences of iron(II) complexes.
Dalton Trans. 2015 Nov 28;44(44):19232-47. doi: 10.1039/c5dt02502h. Epub 2015 Oct 21.
Dalton Trans. 2015.
PMID: 26488906
Validation of the direct-COSMO-RS solvent model for Diels-Alder reactions in aqueous solution.
Theilacker K, Buhrke D, Kaupp M.
Theilacker K, et al.
J Chem Theory Comput. 2015 Jan 13;11(1):111-21. doi: 10.1021/ct5008857. Epub 2014 Dec 17.
J Chem Theory Comput. 2015.
PMID: 26574209
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A reliable quantum-chemical protocol for the characterization of organic mixed-valence compounds.
Renz M, Theilacker K, Lambert C, Kaupp M.
Renz M, et al. Among authors: theilacker k.
J Am Chem Soc. 2009 Nov 11;131(44):16292-302. doi: 10.1021/ja9070859.
J Am Chem Soc. 2009.
PMID: 19831383
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Evaluation of a combination of local hybrid functionals with DFT-D3 corrections for the calculation of thermochemical and kinetic data.
Theilacker K, Arbuznikov AV, Bahmann H, Kaupp M.
Theilacker K, et al.
J Phys Chem A. 2011 Aug 18;115(32):8990-6. doi: 10.1021/jp202770c. Epub 2011 Jul 27.
J Phys Chem A. 2011.
PMID: 21749093
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Relativistic and Solvation Effects on the Stability of Gold(III) Halides in Aqueous Solution.
Theilacker K, Schlegel HB, Kaupp M, Schwerdtfeger P.
Theilacker K, et al.
Inorg Chem. 2015 Oct 19;54(20):9869-75. doi: 10.1021/acs.inorgchem.5b01632. Epub 2015 Sep 30.
Inorg Chem. 2015.
PMID: 26421633
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Electron transfer pathways in mixed-valence paracyclophane-bridged bis-triarylamine radical cations.
Kaupp M, Gückel S, Renz M, Klawohn S, Theilacker K, Parthey M, Lambert C.
Kaupp M, et al. Among authors: theilacker k.
J Comput Chem. 2016 Jan 5;37(1):93-102. doi: 10.1002/jcc.24038. Epub 2015 Aug 12.
J Comput Chem. 2016.
PMID: 26265245
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