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Franzke, Yannick J. ; Holzer, Christof ; Andersen, Josefine H. ; Begušić, Tomislav ; Bruder, Florian ; Coriani, Sonia ; Della Sala, Fabio ; Fabiano, Eduardo ; Fedotov, Daniil A. ; Fürst, Susanne ; et al ( , Journal of Chemical Theory and Computation)