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Works (11)

Asparagus: A toolkit for autonomous, user-guided construction of machine-learned potential energy surfaces

Computer Physics Communications
2025-03 | Journal article
Contributors: Kai Töpfer; Luis Itza Vazquez-Salazar; Markus Meuwly
Source: check_circle
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Outlier-detection for reactive machine learned potential energy surfaces

npj Computational Materials
2025-02-15 | Journal article
Contributors: Luis Itza Vazquez-Salazar; Silvan Käser; Markus Meuwly
Source: check_circle
Crossref

Improving potential energy surfaces using measured Feshbach resonance states

Science Advances
2024 | Journal article
EID:

2-s2.0-85186509514

Part of ISSN: 23752548
Contributors: Horn, K.P.; Vazquez-Salazar, L.I.; Koch, C.P.; Meuwly, M.
Source: Self-asserted source
Luis Itza Vazquez-Salazar via Scopus - Elsevier
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CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed

The Journal of Physical Chemistry B
2024-09-20 | Journal article
Part of ISSN: 1520-6106
Part of ISSN: 1520-5207
Contributors: Wonmuk Hwang; Steven L. Austin; Arnaud Blondel; Eric D. Boittier; Stefan Boresch; Matthias Buck; Joshua Buckner; Amedeo Caflisch; Hao-Ting Chang; Xi Cheng et al.
Source: Self-asserted source
Luis Itza Vazquez-Salazar

Neural network potentials for chemistry: concepts, applications and prospects

Digital Discovery
2023 | Journal article
EID:

2-s2.0-85150632203

Part of ISSN: 2635098X
Contributors: Käser, S.; Vazquez-Salazar, L.I.; Meuwly, M.; Töpfer, K.
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Luis Itza Vazquez-Salazar via Scopus - Elsevier
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PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulations

Journal of Chemical Physics
2023 | Journal article
EID:

2-s2.0-85164439902

Part of ISSN: 10897690 00219606
Contributors: Song, K.; Käser, S.; Töpfer, K.; Vazquez-Salazar, L.I.; Meuwly, M.
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Luis Itza Vazquez-Salazar via Scopus - Elsevier
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The first HyDRA challenge for computational vibrational spectroscopy

Physical Chemistry Chemical Physics
2023 | Journal article | Author
Part of ISSN: 1463-9076
Part of ISSN: 1463-9084
Contributors: Taija Lena Fischer; Margarethe Bödecker; Sophie M. Schweer; Jennifer Dupont; Valéria Lepère; Anne Zehnacker; Martin A. Suhm; Benjamin Schröder; Tobias Henkes; Diego Andrada et al.
Source: Self-asserted source
Luis Itza Vazquez-Salazar
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Uncertainty quantification for predictions of atomistic neural networks

Chemical Science
2022 | Journal article
EID:

2-s2.0-85141826657

Part of ISSN: 20416539 20416520
Contributors: Vazquez-Salazar, L.I.; Boittier, E.D.; Meuwly, M.
Source: Self-asserted source
Luis Itza Vazquez-Salazar via Scopus - Elsevier
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Structure, Organization, and Heterogeneity of Water-Containing Deep Eutectic Solvents

Journal of the American Chemical Society
2022-07-27 | Journal article
Part of ISSN: 0002-7863
Part of ISSN: 1520-5126
Contributors: Luis Itza Vazquez-Salazar
Source: Self-asserted source
Luis Itza Vazquez-Salazar
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Impact of the Characteristics of Quantum Chemical Databases on Machine Learning Prediction of Tautomerization Energies

Journal of Chemical Theory and Computation
2021 | Journal article
EID:

2-s2.0-85112293319

Part of ISSN: 15499626 15499618
Contributors: Vazquez-Salazar, L.I.; Boittier, E.D.; Unke, O.T.; Meuwly, M.
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Luis Itza Vazquez-Salazar via Scopus - Elsevier
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Martini coarse-grained models of imidazolium-based ionic liquids: From nanostructural organization to liquid-liquid extraction

Green Chemistry
2020 | Journal article
EID:

2-s2.0-85095120451

Part of ISSN: 14639270 14639262
Contributors: Vazquez-Salazar, L.I.; Selle, M.; De Vries, A.H.; Marrink, S.J.; Souza, P.C.T.
Source: Self-asserted source
Luis Itza Vazquez-Salazar via Scopus - Elsevier
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