Hofstetter A - Search Results

1

Graph-convolutional neural networks for (QM)ML/MM molecular dynamics simulations.

Hofstetter A, Böselt L, Riniker S. Hofstetter A, et al. Phys Chem Chem Phys. 2022 Sep 28;24(37):22497-22512. doi: 10.1039/d2cp02931f. Phys Chem Chem Phys. 2022. PMID: 36106790

2

Probing Protein Dynamics Using Multifield Variable Temperature NMR Relaxation and Molecular Dynamics Simulation.

Busi B, Yarava JR, Hofstetter A, Salvi N, Cala-De Paepe D, Lewandowski JR, Blackledge M, Emsley L. Busi B, et al. Among authors: hofstetter a. J Phys Chem B. 2018 Oct 25;122(42):9697-9702. doi: 10.1021/acs.jpcb.8b08578. Epub 2018 Oct 10. J Phys Chem B. 2018. PMID: 30277399

3

A Bayesian approach to NMR crystal structure determination.

Engel EA , Anelli A , Hofstetter A , Paruzzo F , Emsley L , Ceriotti M . Engel EA , et al. Among authors: hofstetter a. Phys Chem Chem Phys. 2019 Nov 14;21(42):23385-23400. doi: 10.1039/c9cp04489b. Epub 2019 Oct 21. Phys Chem Chem Phys. 2019. PMID: 31631196

4

A Machine Learning Model of Chemical Shifts for Chemically and Structurally Diverse Molecular Solids.

Cordova M, Engel EA, Stefaniuk A, Paruzzo F, Hofstetter A, Ceriotti M, Emsley L. Cordova M, et al. Among authors: hofstetter a. J Phys Chem C Nanomater Interfaces. 2022 Oct 6;126(39):16710-16720. doi: 10.1021/acs.jpcc.2c03854. Epub 2022 Sep 23. J Phys Chem C Nanomater Interfaces. 2022. PMID: 36237276 Free PMC article.

5

Positional Variance in NMR Crystallography.

Hofstetter A, Emsley L. Hofstetter A, et al. J Am Chem Soc. 2017 Feb 22;139(7):2573-2576. doi: 10.1021/jacs.6b12705. Epub 2017 Feb 8. J Am Chem Soc. 2017. PMID: 28146348 Free article.

6

Cation Dynamics in Mixed-Cation (MA)_x(FA)_1-xPbI₃ Hybrid Perovskites from Solid-State NMR.

Kubicki DJ, Prochowicz D, Hofstetter A, Péchy P, Zakeeruddin SM, Grätzel M, Emsley L. Kubicki DJ, et al. Among authors: hofstetter a. J Am Chem Soc. 2017 Jul 26;139(29):10055-10061. doi: 10.1021/jacs.7b04930. Epub 2017 Jul 11. J Am Chem Soc. 2017. PMID: 28641413

7

Phase Segregation in Cs-, Rb- and K-Doped Mixed-Cation (MA)_x(FA)_1-xPbI₃ Hybrid Perovskites from Solid-State NMR.

Kubicki DJ, Prochowicz D, Hofstetter A, Zakeeruddin SM, Grätzel M, Emsley L. Kubicki DJ, et al. Among authors: hofstetter a. J Am Chem Soc. 2017 Oct 11;139(40):14173-14180. doi: 10.1021/jacs.7b07223. Epub 2017 Sep 27. J Am Chem Soc. 2017. PMID: 28892374 Free PMC article.

8

Chemical shifts in molecular solids by machine learning.

Paruzzo FM, Hofstetter A, Musil F, De S, Ceriotti M, Emsley L. Paruzzo FM, et al. Among authors: hofstetter a. Nat Commun. 2018 Oct 29;9(1):4501. doi: 10.1038/s41467-018-06972-x. Nat Commun. 2018. PMID: 30374021 Free PMC article.

9

Rapid Structure Determination of Molecular Solids Using Chemical Shifts Directed by Unambiguous Prior Constraints.

Hofstetter A, Balodis M, Paruzzo FM, Widdifield CM, Stevanato G, Pinon AC, Bygrave PJ, Day GM, Emsley L. Hofstetter A, et al. J Am Chem Soc. 2019 Oct 23;141(42):16624-16634. doi: 10.1021/jacs.9b03908. Epub 2019 Jun 19. J Am Chem Soc. 2019. PMID: 31117663 Free PMC article.

10

Structure determination of an amorphous drug through large-scale NMR predictions.

Cordova M, Balodis M, Hofstetter A, Paruzzo F, Nilsson Lill SO, Eriksson ESE, Berruyer P, Simões de Almeida B, Quayle MJ, Norberg ST, Svensk Ankarberg A, Schantz S, Emsley L. Cordova M, et al. Among authors: hofstetter a. Nat Commun. 2021 May 20;12(1):2964. doi: 10.1038/s41467-021-23208-7. Nat Commun. 2021. PMID: 34016980 Free PMC article.

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