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Multifunctional Materials Laboratory

@mfmaterials.bsky.social

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

A new article: QM/MM Dynamics Study of the Augmenting Effects of Reduced Graphene Oxide Towards the Butadiene Acrylonitrile Copolymer Matrix and Self-Repair of the Enhancer www.mdpi.com/2079-4991/16... #chemistry #theoretical #quantum #qmmm #CP2K #dynamics #theochem #compchem #organic #rGO

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...

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

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. #chemistry #quantum #theory #experiment #reaction #mechanism #metadynamics #dynamics #qmmm #materials #CP2K #MOLCAS #theochem #compchem