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- 2023
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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
Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
(
- Contribution to journal › Article
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Mark
Multiconfigurational Pair-Density Functional Theory Is More Complex than You May Think
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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
(
- Contribution to journal › Article
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Mark
Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
2023) In Journal of Chemical Theory and Computation(
- Contribution to journal › Article
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Mark
eChem : A Notebook Exploration of Quantum Chemistry
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- Contribution to journal › Article
- 2022
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Mark
Soft X-ray signatures of cationic manganese-oxo systems, including a high-spin manganese(v) complex
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- Contribution to journal › Article
- 2019
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Mark
OpenMolcas : From Source Code to Insight
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- Contribution to journal › Scientific review
- 2015
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Mark
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table.
2015) In Journal of Computational Chemistry(
- Contribution to journal › Article
- 2014
-
Mark
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
(
- Contribution to journal › Article