Computational Chemistry
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- 2023
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Mark
Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
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- Contribution to journal › Article
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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
A study of hydroelastic fluid-structure interaction with application to immersed cantilevers
2023)(
- Thesis › Doctoral thesis (compilation)
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Mark
Anion-Specific Adsorption of Carboxymethyl Cellulose on Cellulose
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- Contribution to journal › Article
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Mark
Electrostatic interactions control the adsorption of extracellular vesicles onto supported lipid bilayers
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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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Mark
Free-energy studies of ligand-binding affinities
2023)(
- Thesis › Doctoral thesis (compilation)
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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
(
- Contribution to journal › Article