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Published in ACS central science (28.02.2024)
Published in ACS central science (28.02.2024)
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Improved Sampling of Adaptive Path Collective Variables by Stabilized Extended-System Dynamics
Hulm, Andreas, Ochsenfeld, Christian
Published in Journal of chemical theory and computation (26.12.2023)
Published in Journal of chemical theory and computation (26.12.2023)
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From free-energy profiles to activation free energies
Dietschreit, Johannes C. B., Diestler, Dennis J., Hulm, Andreas, Ochsenfeld, Christian, Gómez-Bombarelli, Rafael
Published in The Journal of chemical physics (28.08.2022)
Published in The Journal of chemical physics (28.08.2022)
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QM/MM Free Energy Calculations of Long-Range Biological Protonation Dynamics by Adaptive and Focused Sampling
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Published in Journal of chemical theory and computation (09.07.2024)
Published in Journal of chemical theory and computation (09.07.2024)
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Journal Article
From Free-Energy Profiles to Activation Free Energies
Dietschreit, Johannes C B, Diestler, Dennis J, Hulm, Andreas, Ochsenfeld, Christian, Gómez-Bombarelli, Rafael
Published in arXiv.org (20.04.2023)
Published in arXiv.org (20.04.2023)
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