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Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity
William Dawson, Augustin Degomme, Martina Stella, Takahito Nakajima, Laura E. Ratcliff and Luigi Genovese WIREs Computational Molecular Science 12(3) (2022) https://doi.org/10.1002/wcms.1574
Protonation State of an Important Histidine from High Resolution Structures of Lytic Polysaccharide Monooxygenases
Sanchari Banerjee, Sebastian J. Muderspach, Tobias Tandrup, Kristian Erik Høpfner Frandsen, Raushan K. Singh, Johan Ørskov Ipsen, Cristina Hernández-Rollán, Morten H. H. Nørholm, Morten J. Bjerrum, Katja Salomon Johansen and Leila Lo Leggio Biomolecules 12(2) 194 (2022) https://doi.org/10.3390/biom12020194