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  1. Article

    Open Access

    LigninGraphs: lignin structure determination with multiscale graph modeling

    Lignin is an aromatic biopolymer found in ubiquitous sources of woody biomass. Designing and optimizing lignin valorization processes requires a fundamental understanding of lignin structures. Experimental cha...

    Yifan Wang, Jake Kalscheur, Elvis Ebikade, Qiang Li… in Journal of Cheminformatics (2022)

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    Reference Work Entry In depth

    Microkinetic Modeling of Surface Catalysis

    Microkinetic modeling (MKM) breaks down a reaction mechanism into all known elementary steps making no a priori assumptions about dominant reaction paths, rate determining steps, and most abundant reactive int...

    Gerhard R. Wittreich, Konstantinos Alexopoulos… in Handbook of Materials Modeling (2020)

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    Living Reference Work Entry In depth

    Microkinetic Modeling of Surface Catalysis

    Microkinetic modeling (MKM) breaks down a reaction mechanism into all known elementary steps making no a priori assumptions about dominant reaction paths, rate determining steps, and most abundant reactive int...

    Gerhard R. Wittreich, Konstantinos Alexopoulos… in Handbook of Materials Modeling

  4. No Access

    Chapter

    Mathematical Strategies for the Coarse-Graining of Microscopic Models

    Spatial inhomogeneity at some small length scale is the rule rather than the exception in most physicochemical processes ranging from advanced materials’ synthesis, to catalysis, to self-assembly, to atmospher...

    Markos A. Katsoulakis, Dionisios G. Vlachos in Handbook of Materials Modeling (2005)