News

	26/05/2025 - Article Accepted! Our article on the development and implementation of spin-flip time-dependent density-based tight binding method has been accepted. We show that this new semi-empirical method can accurately describe Z/E photoisomerisation reactions of large molecular systems. DOI: 10.1007/s00214-025-03198-1
	22/04/2025 - Article Accepted! Our extension of QM/MM in periodic boundary conditions of semi-empirical methods is finally out. We show that DFTB/MM can fast an accurately describe free energy profiles of several reactions in solution such as isomerisations, proton transfer and nucleophilic substitutions. DOI: 10.1002/jcc.70107