Publications per year
Publications per year
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2024
Multiscale biomolecular simulations in the exascale era
Carrasco-Busturia, D., Ippoliti, E., Meloni, S., Rothlisberger, U. & Olsen, J. M. H., 2024, In: Current Opinion in Structural Biology. 86, 10 p., 102821.Research output: Contribution to journal › Review › peer-review
Open AccessFile25 Downloads (Pure) -
2023
Impact of donor halogenation on reorganization energies and voltage losses in bulk-heterojunction solar cells
Wu, H., Ma, Z., Li, M., Lu, H., Tang, A., Zhou, E., Wen, J., Sun, Y., Tress, W., Olsen, J. M. H., Meloni, S., Bo, Z. & Tang, Z., 2023, In: Energy & Environmental Science. 16, p. 1277-1290Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile45 Downloads (Pure) -
Induction effects on the absorption maxima of photoreceptor proteins
Church, J. R., Olsen, J. M. H. & Schapiro, I., 2023, In: Biophysics and physicobiology. 20, 11 p., e201007.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile21 Downloads (Pure) -
MiMiCPy: An Efficient Toolkit for MiMiC-Based QM/MM Simulations
Raghavan, B., Schackert, F. K., Levy, A., Johnson, S. K., Ippoliti, E., Mandelli, D., Olsen, J. M. H., Rothlisberger, U. & Carloni, P., 2023, In: Journal of Chemical Information and Modeling. 63, 5, p. 1406–1412Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile40 Downloads (Pure) -
Polarizable Embedding Potentials through Molecular Fractionation with Conjugate Caps Including Hydrogen Bonds
Carrasco-Busturia, D. & Olsen, J. M. H., 2023, In: Journal of Chemical Theory and Computation. 19, 18, p. 6510-6520Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile2 Downloads (Pure) -
Polarizable Embedding without Artificial Boundary Polarization
Kvedaravičiūtė, S., Carrasco-Busturia, D., Møller, K. B. & Olsen, J. M. H., 2023, In: Journal of Chemical Theory and Computation. 19, p. 5122-5141Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile6 Downloads (Pure) -
2022
Deciphering the Spectral Tuning Mechanism in Proteorhodopsin: The Dominant Role of Electrostatics Instead of Chromophore Geometry
Church, J., Amoyal, G. S., Borin, V. A., Adam, S., Olsen, J. M. H. & Schapiro, I., 2022, In: Chemistry - A European Journal. 28, 28, 8 p., e202200139.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile97 Downloads (Pure) -
The Impact of Retinal Configuration on the Protein–Chromophore Interactions in Bistable Jumping Spider Rhodopsin-1
Church, J. R., Olsen, J. M. H. & Schapiro, I., 2022, In: Molecules. 27, 1, 12 p., 71.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile110 Downloads (Pure) -
Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC
Kirsch, T., Olsen, J. M. H., Bolnykh, V., Meloni, S., Ippoliti, E., Rothlisberger, U., Cascella, M. & Gauss, J., 2022, In: Journal of Chemical Theory and Computation. 18, 1, p. 13–24 12 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile123 Downloads (Pure) -
2021
Efficient Open-Source Implementations of Linear-Scaling Polarizable Embedding: Use Octrees to Save the Trees
Scheurer, M., Reinholdt, P., Olsen, J. M. H., Dreuw, A. & Kongsted, J., 2021, In: Journal of Chemical Theory and Computation. 17, 6, p. 3445-3454 10 p.Research output: Contribution to journal › Journal article › Research › peer-review
Open AccessFile92 Downloads (Pure)