Verstraelen T - Search Results

1

Improving the Silicon Interactions of GFN-xTB.

Komissarov L, Verstraelen T. Komissarov L, et al. Among authors: verstraelen t. J Chem Inf Model. 2021 Dec 27;61(12):5931-5937. doi: 10.1021/acs.jcim.1c01170. Epub 2021 Dec 10. J Chem Inf Model. 2021. PMID: 34890199

2

ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks.

Verstraelen T, Van Speybroeck V, Waroquier M. Verstraelen T, et al. J Chem Inf Model. 2008 Jul;48(7):1530-41. doi: 10.1021/ci8000748. Epub 2008 Jun 11. J Chem Inf Model. 2008. PMID: 18543904

3

Hydration Free Energies in the FreeSolv Database Calculated with Polarized Iterative Hirshfeld Charges.

Riquelme M, Lara A, Mobley DL, Verstraelen T, Matamala AR, Vöhringer-Martinez E. Riquelme M, et al. Among authors: verstraelen t. J Chem Inf Model. 2018 Sep 24;58(9):1779-1797. doi: 10.1021/acs.jcim.8b00180. Epub 2018 Aug 31. J Chem Inf Model. 2018. PMID: 30125107 Free PMC article.

4

ParAMS: Parameter Optimization for Atomistic and Molecular Simulations.

Komissarov L, Rüger R, Hellström M, Verstraelen T. Komissarov L, et al. Among authors: verstraelen t. J Chem Inf Model. 2021 Aug 23;61(8):3737-3743. doi: 10.1021/acs.jcim.1c00333. Epub 2021 May 13. J Chem Inf Model. 2021. PMID: 33983727

5

Zeo-1, a computational data set of zeolite structures.

Komissarov L, Verstraelen T. Komissarov L, et al. Among authors: verstraelen t. Sci Data. 2022 Feb 22;9(1):61. doi: 10.1038/s41597-022-01160-5. Sci Data. 2022. PMID: 35194039 Free PMC article.

6

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: verstraelen t. 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

7

A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes.

Krep L, Schmalz F, Solbach F, Komissarov L, Nevolianis T, Kopp WA, Verstraelen T, Leonhard K. Krep L, et al. Among authors: verstraelen t. Chemphyschem. 2023 Apr 3;24(7):e202200783. doi: 10.1002/cphc.202200783. Epub 2023 Jan 16. Chemphyschem. 2023. PMID: 36511423

8

A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I: Force Field Development.

Komissarov L, Krep L, Schmalz F, Kopp WA, Leonhard K, Verstraelen T. Komissarov L, et al. Among authors: verstraelen t. Chemphyschem. 2023 Apr 17;24(8):e202200786. doi: 10.1002/cphc.202200786. Epub 2023 Jan 19. Chemphyschem. 2023. PMID: 36585384

9

A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes.

Krep L, Schmalz F, Solbach F, Komissarov L, Nevolianis T, Kopp WA, Verstraelen T, Leonhard K. Krep L, et al. Among authors: verstraelen t. Chemphyschem. 2023 Apr 3;24(7):e202300135. doi: 10.1002/cphc.202300135. Chemphyschem. 2023. PMID: 37009991

10

MD-tracks: a productive solution for the advanced analysis of molecular dynamics and Monte Carlo simulations.

Verstraelen T, Van Houteghem M, Van Speybroeck V, Waroquier M. Verstraelen T, et al. J Chem Inf Model. 2008 Dec;48(12):2414-24. doi: 10.1021/ci800233y. J Chem Inf Model. 2008. PMID: 19053522

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