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- 2023
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Mark
Enhanced Understanding of Structure-Function Relationships for Oxomanganese(IV) Complexes
(
- Contribution to journal › Article
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Mark
The Role of Energy Offsets on Charge Photogeneration Dynamics in Y-Series Molecules-Based Polymer Solar Cells
(
- Contribution to journal › Article
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Mark
Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes
(
- Contribution to journal › Article
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Mark
N2 binding to the E0–E4 states of nitrogenase
(
- Contribution to journal › Article
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Mark
Theory of nuclear motion in RABBITT spectra
(
- Contribution to journal › Article
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Mark
Using Cluster Theory to Calculate the Experimental Structure Factors of Antibody Solutions
(
- 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
(
- 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
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Mark
The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
(
- Contribution to journal › Article