Publications - DTU Chemistry

MiMiC

Antalík, Andrej ; Levy, Andrea ; Kvedaravičiūtė, Sonata ; Johnson, Sophia K. ; Carrasco-Busturia, David ; Raghavan, Bharath ; Mouvet, François ; Acocella, Angela ; Das, Sambit ; Gavini, Vikram ; Mandelli, Davide ; Ippoliti, Emiliano ; Meloni, Simone ; Carloni, Paolo ; Rothlisberger, Ursula ; Olsen, Jógvan Magnus Haugaard
in: Journal of Chemical Physics, vol: 161, issue: 2

Type: Journal article (Peer reviewed)

Status: Published | Year: 2024 | DOI: https://doi.org/10.1063/5.0211053

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

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

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

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

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

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

Publikationer