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Influence of protein environment on the electron paramagnetic resonance properties of flavoprotein radicals: a QM/MM study
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Influence of protein environment on the EPR properties of flavoprotein radicals: a QM/MM study
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Insight into the solvation and isomerization of 3-halo-1-azaallylic anions from ab initio metadynamics calculations and NMR experiments
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Magnetic linear response properties calculations with Gaussian and augmented-plane-wave method
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Multi-level modeling of silica-template interactions during initial stages of zeolite synthesis
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Evidence for a Grotthuss-like mechanism in the formation of the rhamnose alkoxy radical based on periodic DFT calculations
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Molecular environment and temperature dependence of hyperfine interactions in sugar crystal radicals from first principles
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- Journal Article
- A1
- open access
Surface segregation in CuPt alloys by means of an improved modified embedded atom method
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- Journal Article
- A1
- open access
First-principles calculations of hyperfine parameters with the Gaussian and augmented-plane-wave method : application to radicals embedded in a crystalline environment
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- Journal Article
- A1
- open access
First-principles calculation of the EPR g tensor in extended periodic systems