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ALL ARTICLE (9) DISSERTATION (0) BOOK (0) CONF (0) REPORT (0) MISC (0) PATENT (0) PEER REV (10)
2024
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Multiscale biomolecular simulations in the exascale era

Carrasco-Busturia, David ; Ippoliti, Emiliano ; Meloni, Simone ; Rothlisberger, Ursula ; Olsen, Jógvan Magnus Haugaard
in: Current Opinion in Structural Biology, vol: 86

Type: Review (Peer reviewed)

Status: Published     |    Year: 2024     |    DOI: https://doi.org/10.1016/j.sbi.2024.102821

2023
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Impact of donor halogenation on reorganization energies and voltage losses in bulk-heterojunction solar cells

Wu, Hongbo ; Ma, Zaifei ; Li, Mengyang ; Lu, Hao ; Tang, Ailing ; Zhou, Erjun ; Wen, Jin ; Sun, Yanming ; Tress, Wolfgang ; Olsen, Jógvan Magnus Haugaard ; Meloni, Simone ; Bo, Zhishan ; Tang, Zheng
in: Energy & Environmental Science, vol: 16, pages: 1277-1290

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1039/D3EE00174A

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Induction effects on the absorption maxima of photoreceptor proteins

Church, Jonathan R. ; Olsen, Jógvan Magnus Haugaard ; Schapiro, Igor
in: Biophysics and physicobiology, vol: 20

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.2142/biophysico.bppb-v20.s007

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MiMiCPy

Raghavan, Bharath ; Schackert, Florian K. ; Levy, Andrea ; Johnson, Sophia K. ; Ippoliti, Emiliano ; Mandelli, Davide ; Olsen, Jógvan Magnus Haugaard ; Rothlisberger, Ursula ; Carloni, Paolo
in: Journal of Chemical Information and Modeling, vol: 63, issue: 5, pages: 1406–1412

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jcim.2c01620

 

Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps Including Hydrogen Bonds

Carrasco-Busturia, David ; Olsen, Jógvan Magnus Haugaard
in: Journal of Chemical Theory and Computation, vol: 19, issue: 18, pages: 6510-6520

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jctc.3c00613

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Polarizable Embedding without Artificial Boundary Polarization

Kvedaravičiūtė, Sonata ; Carrasco-Busturia, David ; Møller, Klaus B. ; Olsen, Jógvan Magnus Haugaard
in: Journal of Chemical Theory and Computation, vol: 19, pages: 5122-5141

Type: Journal article (Peer reviewed)

Status: Published     |    Year: 2023     |    DOI: https://doi.org/10.1021/acs.jctc.3c00434

2022
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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

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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

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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


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