Publications - DTU Chemistry

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2022

Deciphering the Spectral Tuning Mechanism in Proteorhodopsin

Church, Jonathan ; Amoyal, Gil S. ; Borin, Veniamin A. ; Adam, Suliman ; Olsen, Jógvan Magnus Haugaard ; Schapiro, Igor
in: Chemistry - A European Journal, vol: 28, issue: 28

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.1002/chem.202200139

The Impact of Retinal Configuration on the Protein–Chromophore Interactions in Bistable Jumping Spider Rhodopsin-1

Church, Jonathan R. ; Olsen, Jógvan Magnus Haugaard ; Schapiro, Igor
in: Molecules, vol: 27, issue: 1

Type: Journal article (Peer reviewed)

Status: Published | Year: 2022 | DOI: https://doi.org/10.3390/molecules27010071

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

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

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