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- 2023
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Mark
Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
(
- 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
Synthesis of phosphine derivatives of [Fe2(CO)6(μ-sdt)] (sdt = SCH2SCH2S) and investigation of their proton reduction capabilities
(
- Contribution to journal › Article
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Mark
Molecular rearrangement of bicyclic peroxy radicals is a key route to aerosol from aromatics
(
- Contribution to journal › Article
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Mark
Direct Determination of the Rate of Intersystem Crossing in a Near-IR Luminescent Cr(III) Triazolyl Complex
(
- Contribution to journal › Article
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Mark
Simulations of phase transitions and capacitance, of simple ionic fluids in porous electrodes
(
- Contribution to journal › Article
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Mark
Non-Hermitian Hamiltonians for linear and nonlinear optical response : A model for plexcitons
(
- 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
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