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Improving potential energy surfaces using measured Feshbach resonance states.
Sci Adv. 2024 Mar;10(9):eadi6462. doi: 10.1126/sciadv.adi6462. Epub 2024 Mar 1.
Sci Adv. 2024.
PMID: 38427733
Free PMC article.
The first HyDRA challenge for computational vibrational spectroscopy.
Fischer TL, Bödecker M, Schweer SM, Dupont J, Lepère V, Zehnacker-Rentien A, Suhm MA, Schröder B, Henkes T, Andrada DM, Balabin RM, Singh HK, Bhattacharyya HP, Sarma M, Käser S, Töpfer K, Vazquez-Salazar LI, Boittier ED, Meuwly M, Mandelli G, Lanzi C, Conte R, Ceotto M, Dietrich F, Cisternas V, Gnanasekaran R, Hippler M, Jarraya M, Hochlaf M, Viswanathan N, Nevolianis T, Rath G, Kopp WA, Leonhard K, Mata RA.
Fischer TL, et al. Among authors: vazquez salazar li.
Phys Chem Chem Phys. 2023 Aug 23;25(33):22089-22102. doi: 10.1039/d3cp01216f.
Phys Chem Chem Phys. 2023.
PMID: 37610422
Free article.
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PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulations.
Song K, Käser S, Töpfer K, Vazquez-Salazar LI, Meuwly M.
Song K, et al. Among authors: vazquez salazar li.
J Chem Phys. 2023 Jul 14;159(2):024125. doi: 10.1063/5.0155992.
J Chem Phys. 2023.
PMID: 37435940
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Neural network potentials for chemistry: concepts, applications and prospects.
Käser S, Vazquez-Salazar LI, Meuwly M, Töpfer K.
Käser S, et al. Among authors: vazquez salazar li.
Digit Discov. 2022 Dec 21;2(1):28-58. doi: 10.1039/d2dd00102k. eCollection 2023 Feb 13.
Digit Discov. 2022.
PMID: 36798879
Free PMC article.
Review.
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Uncertainty quantification for predictions of atomistic neural networks.
Vazquez-Salazar LI, Boittier ED, Meuwly M.
Vazquez-Salazar LI, et al.
Chem Sci. 2022 Oct 17;13(44):13068-13084. doi: 10.1039/d2sc04056e. eCollection 2022 Nov 16.
Chem Sci. 2022.
PMID: 36425481
Free PMC article.
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Structure, Organization, and Heterogeneity of Water-Containing Deep Eutectic Solvents.
Töpfer K, Pasti A, Das A, Salehi SM, Vazquez-Salazar LI, Rohrbach D, Feurer T, Hamm P, Meuwly M.
Töpfer K, et al. Among authors: vazquez salazar li.
J Am Chem Soc. 2022 Aug 10;144(31):14170-14180. doi: 10.1021/jacs.2c04169. Epub 2022 Jul 27.
J Am Chem Soc. 2022.
PMID: 35895323
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Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies.
Vazquez-Salazar LI, Boittier ED, Unke OT, Meuwly M.
Vazquez-Salazar LI, et al.
J Chem Theory Comput. 2021 Aug 10;17(8):4769-4785. doi: 10.1021/acs.jctc.1c00363. Epub 2021 Jul 21.
J Chem Theory Comput. 2021.
PMID: 34288675
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