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- 2023
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Mark
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
(
- Contribution to journal › Article
- 2022
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Mark
Combining crystallography with quantum mechanics
(
- Contribution to journal › Scientific review
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Mark
Computational protein crystallography : How to get the most out of your data
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Interfacial behaviours of ionic fluids : Theory and simulations
2022)(
- Thesis › Doctoral thesis (compilation)
-
Mark
Benchmarking ANO-R basis set for multiconfigurational calculations
(
- Contribution to journal › Article
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Mark
New relativistic quantum chemical methods for understanding light-induced therapeutics
(
- Contribution to journal › Scientific review
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Mark
Convergence of Electronic Structure Properties in Ionic Oxides Within a Fragment Approach
(
- Contribution to journal › Article
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Mark
A program system for self-consistent embedded potentials for ionic crystals
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- Contribution to journal › Article
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Mark
Polarizable Embedding Complex Polarization Propagator in Four- and Two-Component Frameworks
(
- Contribution to journal › Article