von Lilienfeld OA - Search Results

1

Data enhanced Hammett-equation: reaction barriers in chemical space.

Bragato M, von Rudorff GF, von Lilienfeld OA. Bragato M, et al. Among authors: von rudorff gf, von lilienfeld oa. Chem Sci. 2020 Oct 2;11(43):11859-11868. doi: 10.1039/d0sc04235h. Chem Sci. 2020. PMID: 34094415 Free PMC article.

2

Electronic spectra from TDDFT and machine learning in chemical space.

Ramakrishnan R, Hartmann M, Tapavicza E, von Lilienfeld OA. Ramakrishnan R, et al. Among authors: von lilienfeld oa. J Chem Phys. 2015 Aug 28;143(8):084111. doi: 10.1063/1.4928757. J Chem Phys. 2015. PMID: 26328822 Free article.

3

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning.

Bereau T, DiStasio RA Jr, Tkatchenko A, von Lilienfeld OA. Bereau T, et al. Among authors: von lilienfeld oa. J Chem Phys. 2018 Jun 28;148(24):241706. doi: 10.1063/1.5009502. J Chem Phys. 2018. PMID: 29960330

4

Machine learning meets volcano plots: computational discovery of cross-coupling catalysts.

Meyer B, Sawatlon B, Heinen S, von Lilienfeld OA, Corminboeuf C. Meyer B, et al. Among authors: von lilienfeld oa. Chem Sci. 2018 Jul 13;9(35):7069-7077. doi: 10.1039/c8sc01949e. eCollection 2018 Sep 21. Chem Sci. 2018. PMID: 30310627 Free PMC article.

5

Operators in quantum machine learning: Response properties in chemical space.

Christensen AS, Faber FA, von Lilienfeld OA. Christensen AS, et al. Among authors: von lilienfeld oa. J Chem Phys. 2019 Feb 14;150(6):064105. doi: 10.1063/1.5053562. J Chem Phys. 2019. PMID: 30769998

6

Atoms in Molecules from Alchemical Perturbation Density Functional Theory.

von Rudorff GF, von Lilienfeld OA. von Rudorff GF, et al. Among authors: von lilienfeld oa. J Phys Chem B. 2019 Nov 27;123(47):10073-10082. doi: 10.1021/acs.jpcb.9b07799. Epub 2019 Nov 14. J Phys Chem B. 2019. PMID: 31647233

7

Rapid and accurate molecular deprotonation energies from quantum alchemy.

von Rudorff GF , von Lilienfeld OA . von Rudorff GF , et al. Among authors: von lilienfeld oa. Phys Chem Chem Phys. 2020 May 21;22(19):10519-10525. doi: 10.1039/c9cp06471k. Epub 2020 Jan 21. Phys Chem Chem Phys. 2020. PMID: 31960870

8

Effects of perturbation order and basis set on alchemical predictions.

Domenichini G, von Rudorff GF, von Lilienfeld OA. Domenichini G, et al. Among authors: von rudorff gf, von lilienfeld oa. J Chem Phys. 2020 Oct 14;153(14):144118. doi: 10.1063/5.0023590. J Chem Phys. 2020. PMID: 33086815

9

Machine learning of free energies in chemical compound space using ensemble representations: Reaching experimental uncertainty for solvation.

Weinreich J, Browning NJ, von Lilienfeld OA. Weinreich J, et al. Among authors: von lilienfeld oa. J Chem Phys. 2021 Apr 7;154(13):134113. doi: 10.1063/5.0041548. J Chem Phys. 2021. PMID: 33832231

10

Elucidating an Atmospheric Brown Carbon Species-Toward Supplanting Chemical Intuition with Exhaustive Enumeration and Machine Learning.

Tapavicza E, von Rudorff GF, De Haan DO, Contin M, George C, Riva M, von Lilienfeld OA. Tapavicza E, et al. Among authors: von rudorff gf, von lilienfeld oa. Environ Sci Technol. 2021 Jun 15;55(12):8447-8457. doi: 10.1021/acs.est.1c00885. Epub 2021 Jun 3. Environ Sci Technol. 2021. PMID: 34080853

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