| Neural network potentials for chemistry: concepts, applications and prospects S Käser, LI Vazquez-Salazar, M Meuwly, K Töpfer Digital Discovery 2 (1), 28-58, 2023 | 72 | 2023 |
| Martini coarse-grained models of imidazolium-based ionic liquids: from nanostructural organization to liquid–liquid extraction LI Vazquez-Salazar, M Selle, AH De Vries, SJ Marrink, PCT Souza Green Chemistry 22 (21), 7376-7386, 2020 | 66 | 2020 |
| Structure, organization, and heterogeneity of water-containing deep eutectic solvents K Töpfer, A Pasti, A Das, SM Salehi, LI Vazquez-Salazar, D Rohrbach, ... Journal of the American Chemical Society 144 (31), 14170-14180, 2022 | 40 | 2022 |
| Uncertainty quantification for predictions of atomistic neural networks LI Vazquez-Salazar, ED Boittier, M Meuwly Chemical Science 13 (44), 13068-13084, 2022 | 20 | 2022 |
| The first HyDRA challenge for computational vibrational spectroscopy TL Fischer, M Bödecker, SM Schweer, J Dupont, V Lepère, ... Physical Chemistry Chemical Physics 25 (33), 22089-22102, 2023 | 18 | 2023 |
| Impact of the characteristics of quantum chemical databases on machine learning prediction of tautomerization energies LI Vazquez-Salazar, ED Boittier, OT Unke, M Meuwly Journal of Chemical Theory and Computation 17 (8), 4769-4785, 2021 | 15 | 2021 |
| CHARMM at 45: Enhancements in accessibility, functionality, and speed W Hwang, SL Austin, A Blondel, ED Boittier, S Boresch, M Buck, ... The Journal of Physical Chemistry B 128 (41), 9976-10042, 2024 | 14 | 2024 |
| PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulations K Song, S Käser, K Töpfer, LI Vazquez-Salazar, M Meuwly The Journal of Chemical Physics 159 (2), 2023 | 12 | 2023 |
| Improving potential energy surfaces using measured Feshbach resonance states KP Horn, LI Vazquez-Salazar, CP Koch, M Meuwly Science Advances 10 (9), eadi6462, 2024 | 5* | 2024 |
| Asparagus: A toolkit for autonomous, user-guided construction of machine-learned potential energy surfaces K Töpfer, LI Vazquez-Salazar, M Meuwly Computer Physics Communications 308, 109446, 2025 | 2 | 2025 |
| Outlier-Detection for Reactive Machine Learned Potential Energy Surfaces LI Vazquez-Salazar, S Käser, M Meuwly arXiv preprint arXiv:2402.17686, 2024 | 2 | 2024 |
| Cutting-edge research for a greener sustainable future N Mariotti, M Bonomo, L Fagiolari, N Barbero, C Gerbaldi, F Bella, ... Green Chem 22, 7157-7167, 2020 | 1 | 2020 |
| Inferring chemistry from data with atomistic machine learning: applications to potential energy surfaces and chemical space LI Vazquez Salazar University of Basel, 2024 | | 2024 |
| MARTINI coarse-grain modeling of imidazolium-based ionic liquids LI Vazquez-Salazar University of Groningen, 2019 | | 2019 |
| A SYSTEMATIC FORMULATION OF MULTIPHYSICS SYSTEMS AND ITS APPLICATIONS TO BOUNDARY LAYERS AND SHOCK PROFILES IH Revilla International Journal for Multiscale Computational Engineering 14 (2), 2016 | | 2016 |
| Observation of ultrafast dynamics in molecules through local time-dependent chemical shifts S Oberli Tutorial Speakers, 18, 0 | | |
