Computational Chemistry
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- 2023
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A method to capture the large relativistic and solvent effects on the UV-vis spectra of photo-activated metal complexes
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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
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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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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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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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A computational study of the reaction mechanism and stereospecificity of dihydropyrimidinase
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- Contribution to journal › Article
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Competing dynamics of intramolecular deactivation and bimolecular charge transfer processes in luminescent Fe(iii) N-heterocyclic carbene complexes
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Interaction of a Histidine-Rich Antimicrobial Saliva Peptide with Model Cell Membranes : The Role of Histidines
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- Contribution to journal › Article
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Ligand-centered to metal-centered activation of a Rh(iii) photosensitizer revealed by ab initio molecular dynamics simulations
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- Contribution to journal › Article