Aspuru-Guzik A - Search Results

1

Determining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion.

Cheng AH, Lo A, Miret S, Pate BH, Aspuru-Guzik A. Cheng AH, et al. Among authors: aspuru guzik a. J Chem Phys. 2024 Mar 28;160(12):124115. doi: 10.1063/5.0196620. J Chem Phys. 2024. PMID: 38545949

2

Machine learning dihydrogen activation in the chemical space surrounding Vaska's complex.

Friederich P, Dos Passos Gomes G, De Bin R, Aspuru-Guzik A, Balcells D. Friederich P, et al. Chem Sci. 2020 Apr 7;11(18):4584-4601. doi: 10.1039/d0sc00445f. eCollection 2020 May 14. Chem Sci. 2020. PMID: 33224459 Free PMC article.

3

Beyond generative models: superfast traversal, optimization, novelty, exploration and discovery (STONED) algorithm for molecules using SELFIES.

Nigam A, Pollice R, Krenn M, Gomes GDP, Aspuru-Guzik A. Nigam A, et al. Chem Sci. 2021 Apr 20;12(20):7079-7090. doi: 10.1039/d1sc00231g. Chem Sci. 2021. PMID: 34123336 Free PMC article.

4

Toward Quantum Computing with Molecular Electronics.

Jensen PWK, Kristensen LB, Lavigne C, Aspuru-Guzik A. Jensen PWK, et al. J Chem Theory Comput. 2022 Jun 14;18(6):3318-3326. doi: 10.1021/acs.jctc.2c00162. Epub 2022 May 10. J Chem Theory Comput. 2022. PMID: 35535588

5

Improving the accuracy of the variational quantum eigensolver for molecular systems by the explicitly-correlated perturbative [2]_R12-correction.

Schleich P, Kottmann JS, Aspuru-Guzik A. Schleich P, et al. Phys Chem Chem Phys. 2022 Jun 8;24(22):13550-13564. doi: 10.1039/d2cp00247g. Phys Chem Chem Phys. 2022. PMID: 35638435

6

Augmenting Polymer Datasets by Iterative Rearrangement.

Lo S, Seifrid M, Gaudin T, Aspuru-Guzik A. Lo S, et al. J Chem Inf Model. 2023 Jul 24;63(14):4266-4276. doi: 10.1021/acs.jcim.3c00144. Epub 2023 Jun 30. J Chem Inf Model. 2023. PMID: 37390494

7

DELFI: a computer oracle for recommending density functionals for excited states calculations.

Avagliano D, Skreta M, Arellano-Rubach S, Aspuru-Guzik A. Avagliano D, et al. Among authors: aspuru guzik a. Chem Sci. 2024 Feb 13;15(12):4489-4503. doi: 10.1039/d3sc06440a. eCollection 2024 Mar 20. Chem Sci. 2024. PMID: 38516092 Free PMC article.

8

Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties.

Montero-Cabrera LA, Montero-Alejo AL, Aspuru-Guzik A, García de la Vega JM, Piris M, Díaz-Fernández LA, Pérez-Badell Y, Guerra-Barroso A, Alfonso-Ramos JE, Rodríguez J, Fuentes ME, de Armas CM. Montero-Cabrera LA, et al. Among authors: aspuru guzik a. J Chem Phys. 2024 Jun 7;160(21):214108. doi: 10.1063/5.0208809. J Chem Phys. 2024. PMID: 38828812

9

Electronic structure calculations in arbitrary electrostatic environments.

Watson MA, Rappoport D, Lee EM, Olivares-Amaya R, Aspuru-Guzik A. Watson MA, et al. J Chem Phys. 2012 Jan 14;136(2):024101. doi: 10.1063/1.3670417. J Chem Phys. 2012. PMID: 22260558

10

Mapping Forbidden Emission to Structure in Self-Assembled Organic Nanoparticles.

Hinton DA, Ng JD, Sun J, Lee S, Saikin SK, Logsdon J, White DS, Marquard AN, Cavell AC, Krasecki VK, Knapper KA, Lupo KM, Wasielewski MR, Aspuru-Guzik A, Biteen JS, Gopalan P, Goldsmith RH. Hinton DA, et al. J Am Chem Soc. 2018 Nov 21;140(46):15827-15841. doi: 10.1021/jacs.8b09149. Epub 2018 Nov 8. J Am Chem Soc. 2018. PMID: 30372044

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