Published in Chemical Science, 2022
Uncertainty Quantification
Recommended citation: Vazquez-Salazar, L. I., Boittier E.D., and Meuwly M.(2022)."Uncertainty quantification for predictions of atomistic neural networks." Chemical Science. https://doi.org/10.1039/D2SC04056E
Published in Journal of Chemical Theory and Computation, 2021
Tautomers and Machine Learning
Recommended citation: Vazquez-Salazar, L. I., Boittier, E., Unke, O. T., and Meuwly, M.(2021)." Impact of the characteristics of quantum chemical databases on machine learning predictions of tautomerization energies." Journal of Chemical Theory and Computation.,17 (8), 4769-4785 https://pubs.acs.org/doi/10.1021/acs.jctc.1c00363
Published in Green Chemistry, 2020
Martini IL
Recommended citation: Vazquez-Salazar, L. I., Selle, M., De Vries, A. H., Marrink, S. J., and Souza, P. C. (2020)." Martini coarse-grained models of imidazolium-based ionic liquids: from nanostructural organization to liquid–liquid extraction." Green Chemistry., 22(21), 7376-7386. https://doi.org/10.1039/D0GC01823F
Published in To be Submitted, 2010
Double well potentials
Recommended citation: Vazquez-Salazar, L.I. (2010). "Tunnelling of heavy atoms in double well potentials using analytical mode." Journal 1. 1(2).