A new article - An Ab Initio Metadynamics Study Reveals Multiple Mechanisms of Reactivity by a Primal Carbon Cluster Toward Hydrogen and Ammonia in Space

#quantum #chemistry #science #compchem #theochem #chemsky #reaction #mechanism #metadynamics #dynamics #CP2K #carbon

doi.org/10.3390/nano...

Electronic density through the plane of the reactive C- - -H- - -C atomic formation of a [1,5] sigmatropic H-shift.

#theoretical #chemistry #quantum #metadynamics #dynamics #abinitio #chemsky #theochem #compchem #organic #sigmatropic #mechanism #reaction #CP2K

Theoretical model of the complete mechanism of carbonization of Si (001) with methane at 1423K. Quantum Metadynamics.

doi.org/10.3390/coat...

#theoretical #quantum #chemistry #mechanism #reaction #CP2K #semiconductor #silicon #carbon #theochem #compchem #chemsky

Organic

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Mechanism of high-temperature reduction of Si-wafer's native oxide with methane.

From article: doi.org/10.1016/j.ma...

#quantum #theoretical #chemistry #theochem #compchem #chemsky #CP2K #mechanism

International Conference and School on Quantum Electronics 2024, Ravda, Bulgaria

Organized by the Institute of Electronics of the Bulgarian Academy of Sciences

#quantum #chemistry #theoretical #international #science #compchem #theochem #chemsky #conference

Discovery of the complete mechanism of CVD SiC synthesis from {111} Si and methane, including two mechanisms of reduction of the native oxide. Quantum metadynamics.

doi.org/10.1016/j.ma...

#theoretical #quantum #chemistry #mechanism #reaction #CP2K #semiconductor #silicon #carbon

mfmaterials.com

We combine advanced experimental and theoretical approaches in the design, synthesis and characterization of Multifunctional Materials.

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