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- 2024
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An efficient method to establish electrostatic screening lengths of restricted primitive model electrolytes
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- Contribution to journal › Article
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Putative reaction mechanism of nitrogenase with a half-dissociated S2B ligand
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- Contribution to journal › Article
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Variational Pair-Density Functional Theory : Dealing with Strong Correlation at the Protein Scale
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- Contribution to journal › Article
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Exploring the Role of Globular Domain Locations on an Intrinsically Disordered Region of p53 : A Molecular Dynamics Investigation
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- Contribution to journal › Article
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Using Iron L-Edge and Nitrogen K-Edge X-ray Absorption Spectroscopy to Improve the Understanding of the Electronic Structure of Iron Carbene Complexes
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- Contribution to journal › Article
- 2023
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Electrostatic interactions control the adsorption of extracellular vesicles onto supported lipid bilayers
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- Contribution to journal › Article
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Two local minima for structures of [4Fe–4S] clusters obtained with density functional theory methods
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- Contribution to journal › Article
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Complete Active Space Methods for NISQ Devices : The Importance of Canonical Orbital Optimization for Accuracy and Noise Resilience
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- Contribution to journal › Article
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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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The OpenMolcas Web : A Community-Driven Approach to Advancing Computational Chemistry
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- Contribution to journal › Article