Henrique Musseli Cezar

• Lang, Lucas; Musseli Cezar, Henrique; Adamowicz, Ludwik & Pedersen, Thomas Bondo (2024). Quantum Definition of Molecular Structure. Journal of the American Chemical Society. ISSN 0002-7863. 146(3), p. 1760–1764. doi: 10.1021/jacs.3c11467. Show summary

  Molecular structure, a key concept of chemistry, has remained elusive from the perspective of all-particle quantum mechanics despite many efforts. Viewing molecular structure as a manifestation of strong statistical correlation between nuclear positions, we propose a practical method based on Markov chain Monte Carlo sampling and unsupervised machine learning. Application to the D3+ molecule unambiguously shows that it possesses an equilateral triangular structure. These results provide a major step forward in our understanding of molecular structure from fundamental quantum principles.

• Carrer, Manuel; Nielsen, Josefine Eilsø; Musseli Cezar, Henrique; Lund, Reidar; Cascella, Michele & Soares da Silva, Thereza Amelia (2023). Accelerating Lipid Flip-Flop at Low Concentrations: A General Mechanism for Membrane Binding Peptides. The Journal of Physical Chemistry Letters. ISSN 1948-7185. 14(31), p. 7014–7019. doi: 10.1021/acs.jpclett.3c01284. Full text in Research Archive
• Musseli Cezar, Henrique & Cascella, Michele (2023). SANS Spectra with PLUMED: Implementation and Application to Metainference. Journal of Chemical Information and Modeling. ISSN 1549-9596. 63(16), p. 4979–4985. doi: 10.1021/acs.jcim.3c00724. Full text in Research Archive

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