Computational Chemistry
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- 2023
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Mark
(2963) Proposal to reject the name Rubus pseudoidaeus (Rosaceae)
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- Contribution to journal › Debate/Note/Editorial
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Mark
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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Mark
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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Mark
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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Mark
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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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
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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Mark
Molecular Mobility in Keratin-Rich Materials Monitored by Nuclear Magnetic Resonance : A Tool for the Evaluation of Structure-Giving Properties
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- 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
Catalytic Reaction Mechanism of Glyoxalase II : A Quantum Mechanics/Molecular Mechanics Study
(
- Contribution to journal › Article