Computational Chemistry
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- 2023
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Mark
Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
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- 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
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- 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
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- Contribution to journal › Article
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Mark
MultiPsi : A python-driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments
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- Contribution to journal › Article
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Mark
Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
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- 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
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- Contribution to journal › Article
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Free-energy studies of ligand-binding affinities
2023)(
- Thesis › Doctoral thesis (compilation)
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Mark
Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
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- Contribution to journal › Article
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Protonation of Homocitrate and the E1 State of Fe-Nitrogenase Studied by QM/MM Calculations
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- Contribution to journal › Article
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Mark
Particle Adsorption Using a Quartz Crystal Microbalance with Dissipation by Applying a Kelvin-Voigt-Based Viscoelastic Model and the Gauss-Newton Method
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- Contribution to journal › Article