Unsleber J - Search Results

1

pH response and molecular recognition in a low molecular weight peptide hydrogel.

Lange SC, Unsleber J, Drücker P, Galla HJ, Waller MP, Ravoo BJ. Lange SC, et al. Among authors: unsleber j. Org Biomol Chem. 2015 Jan 14;13(2):561-9. doi: 10.1039/c4ob02069c. Epub 2014 Nov 7. Org Biomol Chem. 2015. PMID: 25379633

2

pH-Switchable ampholytic supramolecular copolymers.

Frisch H, Unsleber JP, Lüdeker D, Peterlechner M, Brunklaus G, Waller M, Besenius P. Frisch H, et al. Angew Chem Int Ed Engl. 2013 Sep 16;52(38):10097-101. doi: 10.1002/anie.201303810. Epub 2013 Aug 8. Angew Chem Int Ed Engl. 2013. PMID: 23929814

3

Serenity: A subsystem quantum chemistry program.

Unsleber JP, Dresselhaus T, Klahr K, Schnieders D, Böckers M, Barton D, Neugebauer J. Unsleber JP, et al. J Comput Chem. 2018 May 15;39(13):788-798. doi: 10.1002/jcc.25162. Epub 2018 Jan 10. J Comput Chem. 2018. PMID: 29322533

4

No need for external orthogonality in subsystem density-functional theory.

Unsleber JP, Neugebauer J, Jacob CR. Unsleber JP, et al. Phys Chem Chem Phys. 2016 Aug 3;18(31):21001-9. doi: 10.1039/c6cp00332j. Phys Chem Chem Phys. 2016. PMID: 26878703

5

DFT methods applied to answer the question: how accurate is the ligand acidity constant method for estimating the pK_a of transition metal hydride complexes MHXL₄ when X is varied?

Unsleber JP , Neugebauer J , Morris RH . Unsleber JP , et al. Dalton Trans. 2018 Feb 20;47(8):2739-2747. doi: 10.1039/c7dt03473c. Dalton Trans. 2018. PMID: 29423492

6

Solvation Free Energies in Subsystem Density Functional Theory.

Bensberg M, Türtscher PL, Unsleber JP, Reiher M, Neugebauer J. Bensberg M, et al. Among authors: unsleber jp. J Chem Theory Comput. 2022 Feb 8;18(2):723-740. doi: 10.1021/acs.jctc.1c00864. Epub 2022 Jan 5. J Chem Theory Comput. 2022. PMID: 34985890

7

Chemoton 2.0: Autonomous Exploration of Chemical Reaction Networks.

Unsleber JP, Grimmel SA, Reiher M. Unsleber JP, et al. J Chem Theory Comput. 2022 Sep 13;18(9):5393-5409. doi: 10.1021/acs.jctc.2c00193. Epub 2022 Aug 4. J Chem Theory Comput. 2022. PMID: 35926118

8

Expansive Quantum Mechanical Exploration of Chemical Reaction Paths.

Baiardi A, Grimmel SA, Steiner M, Türtscher PL, Unsleber JP, Weymuth T, Reiher M. Baiardi A, et al. Among authors: unsleber jp. Acc Chem Res. 2022 Jan 4;55(1):35-43. doi: 10.1021/acs.accounts.1c00472. Epub 2021 Dec 17. Acc Chem Res. 2022. PMID: 34918903

9

The Exploration of Chemical Reaction Networks.

Unsleber JP, Reiher M. Unsleber JP, et al. Annu Rev Phys Chem. 2020 Apr 20;71:121-142. doi: 10.1146/annurev-physchem-071119-040123. Epub 2020 Feb 19. Annu Rev Phys Chem. 2020. PMID: 32105566

10

Quantum chemical data generation as fill-in for reliability enhancement of machine-learning reaction and retrosynthesis planning.

Toniato A, Unsleber JP, Vaucher AC, Weymuth T, Probst D, Laino T, Reiher M. Toniato A, et al. Among authors: unsleber jp. Digit Discov. 2023 Mar 10;2(3):663-673. doi: 10.1039/d3dd00006k. eCollection 2023 Jun 12. Digit Discov. 2023. PMID: 37312681 Free PMC article.

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