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Enhanced Sampling Aided Design of Molecular Photoswitches.
Raucci U, Sanchez DM, Martínez TJ, Parrinello M. Raucci U, et al. Among authors: parrinello m. J Am Chem Soc. 2022 Oct 26;144(42):19265-19271. doi: 10.1021/jacs.2c04419. Epub 2022 Oct 12. J Am Chem Soc. 2022. PMID: 36222799
Exploration vs Convergence Speed in Adaptive-Bias Enhanced Sampling.
Invernizzi M, Parrinello M. Invernizzi M, et al. Among authors: parrinello m. J Chem Theory Comput. 2022 Jun 14;18(6):3988-3996. doi: 10.1021/acs.jctc.2c00152. Epub 2022 May 26. J Chem Theory Comput. 2022. PMID: 35617155 Free PMC article.
Rare Event Kinetics from Adaptive Bias Enhanced Sampling.
Ray D, Ansari N, Rizzi V, Invernizzi M, Parrinello M. Ray D, et al. Among authors: parrinello m. J Chem Theory Comput. 2022 Nov 8;18(11):6500-6509. doi: 10.1021/acs.jctc.2c00806. Epub 2022 Oct 4. J Chem Theory Comput. 2022. PMID: 36194840
At the water's edge: nitric acid as a weak acid.
Shamay ES, Buch V, Parrinello M, Richmond GL. Shamay ES, et al. Among authors: parrinello m. J Am Chem Soc. 2007 Oct 31;129(43):12910-1. doi: 10.1021/ja074811f. Epub 2007 Oct 4. J Am Chem Soc. 2007. PMID: 17915872 No abstract available.
The fuzzy quantum proton in the hydrogen chloride hydrates.
Hassanali AA, Cuny J, Ceriotti M, Pickard CJ, Parrinello M. Hassanali AA, et al. Among authors: parrinello m. J Am Chem Soc. 2012 May 23;134(20):8557-69. doi: 10.1021/ja3014727. Epub 2012 May 14. J Am Chem Soc. 2012. PMID: 22500856
395 results