von Lilienfeld OA - Search Results

1

Back S, Aspuru-Guzik A, Ceriotti M, Gryn'ova G, Grzybowski B, Gu GH, Hein J, Hippalgaonkar K, Hormázabal R, Jung Y, Kim S, Kim WY, Moosavi SM, Noh J, Park C, Schrier J, Schwaller P, Tsuda K, Vegge T, von Lilienfeld OA, Walsh A. Back S, et al. Among authors: von lilienfeld oa. Digit Discov. 2023 Dec 6;3(1):23-33. doi: 10.1039/d3dd00213f. eCollection 2024 Jan 17. Digit Discov. 2023. PMID: 38239898 Free PMC article. Review.

2

Collective many-body van der Waals interactions in molecular systems.

DiStasio RA Jr, von Lilienfeld OA, Tkatchenko A. DiStasio RA Jr, et al. Among authors: von lilienfeld oa. Proc Natl Acad Sci U S A. 2012 Sep 11;109(37):14791-5. doi: 10.1073/pnas.1208121109. Epub 2012 Aug 24. Proc Natl Acad Sci U S A. 2012. PMID: 22923693 Free PMC article.

3

Alchemical Variations of Intermolecular Energies According to Molecular Grand-Canonical Ensemble Density Functional Theory.

von Lilienfeld OA, Tuckerman ME. von Lilienfeld OA, et al. J Chem Theory Comput. 2007 May;3(3):1083-90. doi: 10.1021/ct700002c. J Chem Theory Comput. 2007. PMID: 26627427

4

Boosting Quantum Machine Learning Models with a Multilevel Combination Technique: Pople Diagrams Revisited.

Zaspel P, Huang B, Harbrecht H, von Lilienfeld OA. Zaspel P, et al. Among authors: von lilienfeld oa. J Chem Theory Comput. 2019 Mar 12;15(3):1546-1559. doi: 10.1021/acs.jctc.8b00832. Epub 2019 Feb 12. J Chem Theory Comput. 2019. PMID: 30516999

5

Guiding ab initio calculations by alchemical derivatives.

to Baben M, Achenbach JO, von Lilienfeld OA. to Baben M, et al. Among authors: von lilienfeld oa. J Chem Phys. 2016 Mar 14;144(10):104103. doi: 10.1063/1.4943372. J Chem Phys. 2016. PMID: 26979677 Free article.

6

Coarse-grained interaction potentials for polyaromatic hydrocarbons.

von Lilienfeld OA, Andrienko D. von Lilienfeld OA, et al. J Chem Phys. 2006 Feb 7;124(5):054307. doi: 10.1063/1.2162543. J Chem Phys. 2006. PMID: 16468869 Free article.

7

Constant size descriptors for accurate machine learning models of molecular properties.

Collins CR, Gordon GJ, von Lilienfeld OA, Yaron DJ. Collins CR, et al. Among authors: von lilienfeld oa. J Chem Phys. 2018 Jun 28;148(24):241718. doi: 10.1063/1.5020441. J Chem Phys. 2018. PMID: 29960361

8

Alchemical screening of ionic crystals.

Solovyeva A, von Lilienfeld OA. Solovyeva A, et al. Among authors: von lilienfeld oa. Phys Chem Chem Phys. 2016 Nov 16;18(45):31078-31091. doi: 10.1039/c6cp04258a. Phys Chem Chem Phys. 2016. PMID: 27809328

9

Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space.

Hansen K, Biegler F, Ramakrishnan R, Pronobis W, von Lilienfeld OA, Müller KR, Tkatchenko A. Hansen K, et al. Among authors: von lilienfeld oa. J Phys Chem Lett. 2015 Jun 18;6(12):2326-31. doi: 10.1021/acs.jpclett.5b00831. J Phys Chem Lett. 2015. PMID: 26113956 Free PMC article.

10

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

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