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2022
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Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

Kirsch, Till ; Olsen, Jógvan Magnus Haugaard ; Bolnykh, Viacheslav ; Meloni, Simone ; Ippoliti, Emiliano ; Rothlisberger, Ursula ; Cascella, Michele ; Gauss, Jürgen
in: Journal of Chemical Theory and Computation, vol: 18, issue: 1, pages: 13–24

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2022     |    DOI: https://doi.org/10.1021/acs.jctc.1c00878

2021
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Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees

Scheurer, Maximilian ; Reinholdt, Peter ; Olsen, Jógvan Magnus Haugaard ; Dreuw, Andreas ; Kongsted, Jacob
in: Journal of Chemical Theory and Computation, vol: 17, issue: 6, pages: 3445-3454

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2021     |    DOI: https://doi.org/10.1021/acs.jctc.1c00225