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Density Functional Theory-Derived Group Additivity and Linear Scaling Methods for Prediction of Oxygenate Stability on Metal Catalysts: Adsorption of Open-Ring Alcohol and Polyol Dehydrogenation Intermediates on Pt-Based Metals
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
Insight into the effect of promoters (M = Cu, Ag, Zn, Zr) on aldol condensation reaction based on MgO surface in the process of ethanol to 1, 3-butadiene: A comparative DFT study
Active sites and mechanism of aqueous phase methanol dehydrogenation on Pt/Al2O3 catalysts from multiscale modeling, microkinetic modeling, and operando spectroscopy
Mechanistic Insights into the Meerwein–Ponndorf–Verley Reaction and Relative Side Reactions over MgO in the Process of Ethanol to 1,3-Butadiene: A DFT Study
Influence of Coadsorbed Water and Alcohol Molecules on Isopropyl Alcohol Dehydration on γ-Alumina: Multiscale Modeling of Experimental Kinetic Profiles
Template-free synthesis of 3D hierarchical amorphous aluminum oxide microspheres with broccoli-like structure and their application in fluoride removal
Correlating the surface structure and hydration of a γ-Al 2 O 3 support with the Ru n (n = 1–4) cluster adsorption behavior: a density functional theory study
Vapor phase aldol condensation of methyl acetate with formaldehyde over a Ba–La/Al 2 O 3 catalyst: the stabilizing role of La and effect of acid–base properties
Switchable Role of γ – Al2O3 Nano-Filters on SnO2/Pt Thin Film Sensors: From Sorption-Baffling to Catalytic Activation for Enhanced Environmental Gas Discrimination
Error reduction, uncertainty quantification, and sensitivity analysis methods for microkinetic modeling: application and insights into the catalytic conversion of ethanol on late transition metals
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