Computational Chemistry
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- 2023
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Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
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- Contribution to journal › Article
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Chemometrics in Protein Formulation : Stability Governed by Repulsion and Protein Unfolding
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- Contribution to journal › Article
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(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
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- Contribution to journal › Debate/Note/Editorial
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Complex Linear Response Functions for a Multiconfigurational Self-Consistent Field Wave Function in a High Performance Computing Environment
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- Contribution to journal › Article
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Ion and Site Correlations of Charge Regulating Surfaces : A Simple and Accurate Theory
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- Contribution to journal › Article
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Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)4H]− model employing state-of-the-art ab initio methods
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- Contribution to journal › Article
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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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Comparison of force fields to study the zinc-finger containing protein NPL4, a target for disulfiram in cancer therapy
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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