Vogt-Geisse S - Search Results

1

Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host-Guest Affinity Predictions.

González D, Macaya L, Castillo-Orellana C, Verstraelen T, Vogt-Geisse S, Vöhringer-Martinez E. González D, et al. Among authors: vogt geisse s. J Chem Inf Model. 2022 Sep 12;62(17):4162-4174. doi: 10.1021/acs.jcim.2c00316. Epub 2022 Aug 12. J Chem Inf Model. 2022. PMID: 35959540

2

The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate.

Saez DA, Vogt-Geisse S, Inostroza-Rivera R, Kubař T, Elstner M, Toro-Labbé A, Vöhringer-Martinez E. Saez DA, et al. Among authors: vogt geisse s. Phys Chem Chem Phys. 2016 Sep 14;18(34):24033-42. doi: 10.1039/c6cp02821g. Epub 2016 Aug 15. Phys Chem Chem Phys. 2016. PMID: 27524496

3

Electronic structure benchmark calculations of inorganic and biochemical carboxylation reactions.

Douglas-Gallardo OA, Saez DA, Vogt-Geisse S, Vöhringer-Martinez E. Douglas-Gallardo OA, et al. Among authors: vogt geisse s. J Comput Chem. 2019 May 15;40(13):1401-1413. doi: 10.1002/jcc.25795. Epub 2019 Feb 16. J Comput Chem. 2019. PMID: 30770583

4

Ene-adducts from 1,4-dihydropyridines and α,β-unsaturated nitriles: asynchronous transition states displaying aromatic features.

Saez DA, Vogt-Geisse S, Vöhringer-Martinez E. Saez DA, et al. Among authors: vogt geisse s. Org Biomol Chem. 2022 Nov 16;20(44):8662-8671. doi: 10.1039/d2ob00989g. Org Biomol Chem. 2022. PMID: 36281944

5

Kudi: A free open-source python library for the analysis of properties along reaction paths.

Vogt-Geisse S. Vogt-Geisse S. J Mol Model. 2016 May;22(5):110. doi: 10.1007/s00894-016-2983-3. Epub 2016 Apr 23. J Mol Model. 2016. PMID: 27107577

6

Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH 2 and Ge 2CH 2.

Vogt-Geisse S, Wu JI, Schleyer Pv, Schaefer HF 3rd. Vogt-Geisse S, et al. J Mol Model. 2015 Aug;21(8):217. doi: 10.1007/s00894-015-2736-8. Epub 2015 Aug 1. J Mol Model. 2015. PMID: 26232183

7

The mechanism of the interstellar isomerization reaction HOC+ --> HCO+ catalyzed by H2: new insights from the reaction electronic flux.

Vogt-Geisse S, Toro-Labbé A. Vogt-Geisse S, et al. J Chem Phys. 2009 Jun 28;130(24):244308. doi: 10.1063/1.3147702. J Chem Phys. 2009. PMID: 19566154

8

Chemical potential and reaction electronic flux in symmetry controlled reactions.

Vogt-Geisse S, Toro-Labbé A. Vogt-Geisse S, et al. J Comput Chem. 2016 Jul 15;37(19):1794-800. doi: 10.1002/jcc.24394. Epub 2016 May 30. J Comput Chem. 2016. PMID: 27237470

9

High level potential energy surface and mechanism of Al(CH₃)₂OCH₃-promoted lactone polymerization: initiation and propagation.

Vogt-Geisse S, Mata RA, Toro-Labbé A. Vogt-Geisse S, et al. Phys Chem Chem Phys. 2017 Mar 29;19(13):8989-8999. doi: 10.1039/c7cp00809k. Phys Chem Chem Phys. 2017. PMID: 28303270

10

Structures and transition states of Ge2CH2.

Vogt-Geisse S, Sokolov AY, McNew SR, Yamaguchi Y, Schaefer HF 3rd. Vogt-Geisse S, et al. J Phys Chem A. 2013 Jul 18;117(28):5765-74. doi: 10.1021/jp402395v. Epub 2013 Jul 2. J Phys Chem A. 2013. PMID: 23773133

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