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- 2023
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Mark
A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
(
- Contribution to journal › Article
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Mark
Histidine oxidation in lytic polysaccharide monooxygenase
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- Contribution to journal › Article
- 2022
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Mark
New relativistic quantum chemical methods for understanding light-induced therapeutics
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- Contribution to journal › Scientific review
- 2020
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Mark
Investigating the influence of relativistic effects on absorption spectra for platinum complexes with light-activated activity against cancer cells
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- Contribution to journal › Article
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Mark
The DIRAC code for relativistic molecular calculations
(
- Contribution to journal › Article
- 2019
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Mark
Triplet excitation energies from multiconfigurational short-range density-functional theory response calculations
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- Contribution to journal › Article
- 2018
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Mark
Multiconfigurational short-range density-functional theory for open-shell systems
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- Contribution to journal › Article
- 2017
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Mark
Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution
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- Contribution to journal › Article
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Mark
Relativistic Polarizable Embedding
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- Contribution to journal › Article
- 2015
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Mark
Multiscale Modeling of the Active Site of [Fe] Hydrogenase: The H-2 Binding Site in Open and Closed Protein Conformations
(
- Contribution to journal › Article
- 2014
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Mark
Theoretical Fe-57 Mossbauer spectroscopy: isomer shifts of [Fe]- hydrogenase intermediates
(
- Contribution to journal › Article