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- 2024
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Mark
Convergence criteria for single-step free-energy calculations : the relation between the Π bias measure and the sample variance
2024) In Chemical Science(
- Contribution to journal › Article
- 2023
-
Mark
Multireference Protonation Energetics of a Dimeric Model of Nitrogenase Iron-Sulfur Clusters
(
- Contribution to journal › Article
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Mark
Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
(
- Contribution to journal › Article
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Mark
A numerical study on orientational arrest and size segregation of dense particle flows using discrete element modeling
2023)(
- Thesis › Licentiate thesis
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Mark
Electrostatic interactions control the adsorption of extracellular vesicles onto supported lipid bilayers
(
- Contribution to journal › Article
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Mark
Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
(
- Contribution to journal › Article
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Mark
Molecular Mobility in Keratin-Rich Materials Monitored by Nuclear Magnetic Resonance : A Tool for the Evaluation of Structure-Giving Properties
(
- Contribution to journal › Article
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Mark
Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
(
- Contribution to journal › Article
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Mark
Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
(
- Contribution to journal › Article
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Mark
MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
(
- Contribution to journal › Article