Rosen AS - Search Results

1

Fine-Tuning a Robust Metal-Organic Framework toward Enhanced Clean Energy Gas Storage.

Chen Z, Mian MR, Lee SJ, Chen H, Zhang X, Kirlikovali KO, Shulda S, Melix P, Rosen AS, Parilla PA, Gennett T, Snurr RQ, Islamoglu T, Yildirim T, Farha OK. Chen Z, et al. Among authors: rosen as. J Am Chem Soc. 2021 Nov 17;143(45):18838-18843. doi: 10.1021/jacs.1c08749. Epub 2021 Nov 9. J Am Chem Soc. 2021. PMID: 34752071

2

Identifying promising metal-organic frameworks for heterogeneous catalysis via high-throughput periodic density functional theory.

Rosen AS, Notestein JM, Snurr RQ. Rosen AS, et al. J Comput Chem. 2019 May 5;40(12):1305-1318. doi: 10.1002/jcc.25787. Epub 2019 Feb 4. J Comput Chem. 2019. PMID: 30715733

3

Tuning the Redox Activity of Metal-Organic Frameworks for Enhanced, Selective O₂ Binding: Design Rules and Ambient Temperature O₂ Chemisorption in a Cobalt-Triazolate Framework.

Rosen AS, Mian MR, Islamoglu T, Chen H, Farha OK, Notestein JM, Snurr RQ. Rosen AS, et al. J Am Chem Soc. 2020 Mar 4;142(9):4317-4328. doi: 10.1021/jacs.9b12401. Epub 2020 Feb 20. J Am Chem Soc. 2020. PMID: 32031371

4

High-Valent Metal-Oxo Species at the Nodes of Metal-Triazolate Frameworks: The Effects of Ligand Exchange and Two-State Reactivity for C-H Bond Activation.

Rosen AS, Notestein JM, Snurr RQ. Rosen AS, et al. Angew Chem Int Ed Engl. 2020 Oct 26;59(44):19494-19502. doi: 10.1002/anie.202004458. Epub 2020 May 7. Angew Chem Int Ed Engl. 2020. PMID: 32227416

5

Comparing GGA, GGA+U, and meta-GGA functionals for redox-dependent binding at open metal sites in metal-organic frameworks.

Rosen AS, Notestein JM, Snurr RQ. Rosen AS, et al. J Chem Phys. 2020 Jun 14;152(22):224101. doi: 10.1063/5.0010166. J Chem Phys. 2020. PMID: 32534539

6

Exploring mechanistic routes for light alkane oxidation with an iron-triazolate metal-organic framework.

Rosen AS, Notestein JM, Snurr RQ. Rosen AS, et al. Phys Chem Chem Phys. 2022 Apr 6;24(14):8129-8141. doi: 10.1039/d2cp00963c. Phys Chem Chem Phys. 2022. PMID: 35332353

7

Evidence of a Uranium-Paddlewheel Node in a Catecholate-Based Metal-Organic Framework.

Knapp JG, Wang X, Rosen AS, Wang X, Gong X, Schneider M, Elkin T, Kirlikovali KO, Fairley M, Krzyaniak MD, Wasielewski MR, Gianneschi NC, Snurr RQ, Farha OK. Knapp JG, et al. Among authors: rosen as. Angew Chem Int Ed Engl. 2023 Jul 17;62(29):e202305526. doi: 10.1002/anie.202305526. Epub 2023 Jun 12. Angew Chem Int Ed Engl. 2023. PMID: 37208812

8

Investigating the behavior of diffusion models for accelerating electronic structure calculations.

Rothchild D, Rosen AS, Taw E, Robinson C, Gonzalez JE, Krishnapriyan AS. Rothchild D, et al. Among authors: rosen as. Chem Sci. 2024 Jul 22;15(33):13506-13522. doi: 10.1039/d3sc05877h. eCollection 2024 Aug 22. Chem Sci. 2024. PMID: 39183908 Free PMC article.

9

cclib 2.0: An updated architecture for interoperable computational chemistry.

Berquist E, Dumi A, Upadhyay S, Abarbanel OD, Cho M, Gaur S, Cano Gil VH, Hutchison GR, Lee OS, Rosen AS, Schamnad S, Schneider FSS, Steinmann C, Stolyarchuk M, Vandezande JE, Zak W, Langner KM. Berquist E, et al. Among authors: rosen as. J Chem Phys. 2024 Jul 28;161(4):042501. doi: 10.1063/5.0216778. J Chem Phys. 2024. PMID: 39051837

10

Free-atom-like d states beyond the dilute limit of single-atom alloys.

Rosen AS, Vijay S, Persson KA. Rosen AS, et al. Chem Sci. 2023 Jan 19;14(6):1503-1511. doi: 10.1039/d2sc05772g. eCollection 2023 Feb 8. Chem Sci. 2023. PMID: 36794204 Free PMC article.

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